CIDs int64 1 147M | ChEBI descriptions stringlengths 88 1.46k | Mol2Vec Embedding stringlengths 3k 3.61k |
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11,725,572 | 19-hydroxyleukotriene B4 is a leukotriene that is leukotriene B4 carrying an additional hydroxy substituent at position 19. It has a role as a mouse metabolite and a rat metabolite. It is a leukotriene, a long-chain fatty acid, a triol, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid. It derives fr... | 4.39603 10.555644 -0.008042961 -7.3544874 -3.4851203 -8.12686 -6.0618362 4.0663643 -8.543598 6.0485396 8.940958 -8.379865 3.5149045 4.332176 2.166369 -4.4253793 4.808205 3.3878045 -15.207838 5.2311163 -4.701731 -6.6201487 -2.3499207 -9.938587 -7.397844 4.8117957 6.634264 12.260911 -6.2168674 -7.2093887 -0.4647317 -3.70... |
8,361 | Phenyl salicylate is a benzoate ester that is the phenyl ester of salicylic acid. Also known as salol, it can be formed by heating salicylic acid with phenol and is used in the manufacture of some polymers, lacquers, adhesives, waxes and polishes. It has a role as an ultraviolet filter. It is a benzoate ester, a member... | -1.0393368 4.9631953 -0.9345296 -3.1797245 0.75285935 -6.4532633 -5.389371 2.8532667 -3.3437872 1.3972139 4.1482525 -2.818561 1.239255 4.158737 3.8627288 -1.5882137 1.8484988 0.7253685 -6.9066315 3.3589003 -3.1203737 -1.1532757 0.7326468 -5.019389 0.6799277 -2.4355602 -0.9966201 4.8501554 -1.3792677 -3.7990236 -1.77554... |
24,785,538 | BMS-754807 is a pyrrolotriazine that is pyrrolo[2,1-f][1,2,4]triazine which is substituted at position 2 by the pyrrolidine nitrogen of (2S)-N-(6-fluoropyridin-3-yl)-2-methylprolinamide, and at position 4 by a (5-cyclopropyl-1H-pyrazol-3-yl)amino group. It is a potent, reversible inhibitor of the insulin-like growth fa... | 1.593026 10.942591 -5.566587 -6.5012503 1.646225 -3.3793848 -12.969302 5.488101 -4.367788 4.900106 10.065763 -8.853097 0.81864333 13.089271 3.1070235 -3.4592535 7.565975 0.8593051 -11.967604 7.608718 -9.568873 -0.881772 -7.004458 -6.756627 -5.5861177 -0.49354896 0.9921449 10.879697 -2.811803 -7.1271443 1.1289049 2.9232... |
5,281,693 | Robinin is a glycosyloxyflavone that is kaempherol substituted by a 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-galactopyranosyl residue at position 3 and a 6-deoxy-alpha-L-mannopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a glycosyloxyflavone and a dihydroxyflavo... | -5.2088704 11.158068 2.5307689 -2.547989 1.6547163 -30.795687 -2.9693658 1.6397266 14.495658 3.7407618 5.0596356 -13.702948 -13.220304 22.397873 12.910677 -1.3146518 11.940886 -9.894146 -40.489536 17.34051 -11.211412 -23.981537 -11.499296 -10.871154 -9.570159 2.8648672 -0.56525415 13.08212 0.37915522 -9.115393 2.022289... |
72,193,641 | 5-O-sinapoylquinic acid is a cinnamate ester obtained by formal condensation of the carboxy group of sinapic acid with the 5-hydroxy group of (-)-quinic acid. It has a role as a metabolite. It is a cinnamate ester and a cyclitol carboxylic acid. It derives from a (-)-quinic acid and a trans-sinapic acid. | 0.3621113 5.6382627 0.8573669 -3.555965 -4.5027156 -11.929304 -3.5450559 -1.5082467 2.5949068 4.389699 10.303937 -7.7269187 0.24413863 9.970787 5.9417295 1.5509433 8.353065 -1.8520156 -15.646546 10.194652 -1.6967092 -10.334634 -2.0300257 -5.558863 -5.0741086 -0.13283433 3.1486769 11.791681 -1.272866 -4.0895376 2.280870... |
126,843,501 | L-arabino-1,4-lactone-5-phosphate is a aldonolactone phosphate that is L-arabino-1,4-lactone carrying a single phospho substituent at position 5. It is a gamma-lactone and an aldonolactone phosphate. It derives from a L-arabinono-1,4-lactone. It is a conjugate acid of a L-arabino-1,4-lactone-5-phosphate(2-). | -0.10878579 5.7602577 -0.41178876 1.0406578 -0.11408392 -7.6695843 1.294666 2.6421232 4.509347 2.4942605 1.4562699 -3.2451067 -1.8589091 4.207366 0.8529756 -0.9922273 2.8533707 -0.7502136 -10.207852 5.055604 -3.096721 -6.6064706 -5.202819 -1.5964941 -5.0055666 1.1016616 0.6347316 3.9880078 -0.25249073 -2.4149246 0.3849... |
42,607,498 | 1-arachidonoyl-sn-glycerol 3-phosphate is a 1-acyl-sn-glycerol 3-phosphate in which the 1-O-acyl group is specified as arachidonoyl. It has a role as a metabolite. It derives from an arachidonic acid. It is a conjugate base of a 1-arachidonoyl-sn-glycerol 3-phosphate(2-). | 5.299123 12.922475 2.248435 -6.0885754 -0.83221203 -8.741425 -5.870457 4.2617674 -7.9945874 8.534743 14.562307 -7.110456 4.0390244 1.345547 1.215748 -3.6886642 5.525406 7.241605 -15.757403 4.1456175 -3.4970324 -3.659306 -1.385524 -10.587007 -7.9183345 5.38127 1.5497947 12.851802 -6.545268 -7.4015026 0.06832383 -5.52283... |
3,220 | Emodin is a trihydroxyanthraquinone that is 9,10-anthraquinone which is substituted by hydroxy groups at positions 1, 3, and 8 and by a methyl group at position 6. It is present in the roots and barks of numerous plants (particularly rhubarb and buckthorn), moulds, and lichens. It is an active ingredient of various Chi... | -1.7965652 2.5406532 -3.27311 -3.3817837 -1.0091112 -5.571734 -3.2689981 2.400127 0.63125455 -0.06467303 6.4576206 -8.124807 1.8205348 10.80385 5.7121973 -0.3567407 5.200102 2.0182106 -9.901627 2.9923508 -1.8564204 -6.429994 2.260462 -4.654781 2.6125727 -0.75208974 -0.48237517 7.463248 -3.1062112 -3.5162575 -1.0288649 ... |
86,289,106 | Glu-Glu-Gly is a tripeptide composed of two L-glutamic acid and one glycine residues joined in sequence. It has a role as a metabolite. It derives from a L-glutamic acid and a glycine. | -0.80278534 3.753564 -1.2363487 -7.628319 -0.7459047 -8.195722 0.50080574 5.2583766 -3.2130368 1.3500549 1.8165283 -7.411795 0.3772219 -4.06301 -2.28398 -5.7051463 0.6745702 -0.9706787 -7.512307 4.873226 -5.990328 -6.579643 -3.1335864 -8.249375 -2.4174845 3.4549131 4.981234 3.2161102 -4.7373824 -8.274157 -1.7893946 -3.... |
70,698,313 | Alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp is a mannopentaose comprised of an linear chain of four alpha-D-mannose residues, linked sequentially (1->2), (1->2) and (1->6), to the reducing-end residue of which is also linked (1->3) a fifth alpha-D-mannose. It has a rol... | -3.3157961 16.148441 9.507411 0.24192886 2.0425515 -40.959625 3.913209 -1.2209848 25.51896 7.5457745 -2.6953552 -11.248412 -20.264555 16.812626 10.677232 -5.422984 10.688386 -16.031235 -49.704464 23.01054 -11.030119 -28.50818 -21.693396 -9.981507 -19.910234 5.659365 3.5255427 11.325004 3.6638498 -10.601562 3.9116776 -2... |
7,098,639 | Alpha-D-galactose 1-phosphate(2-) is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of alpha-D-galactose 1-phosphate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and a monosaccharide 1-phosph... | 1.2146261 5.852227 3.1826265 -0.5259986 0.071889706 -11.227777 0.563401 1.7014183 5.9632053 2.8648434 1.513492 -3.5013535 -5.491408 4.5960298 1.9352317 -2.3073456 2.0658822 -3.1482687 -11.870134 5.897625 -4.913992 -7.978992 -6.81525 -2.4407568 -6.1249914 1.3762957 0.5186049 2.7213142 -0.09275228 -3.0373921 -0.19497819 ... |
11,966,291 | Glutaramate is a monocarboxylic acid anion that is obtained by removal of a proton from the carboxylic acid group of glutaramic acid. It is a conjugate base of a glutaramic acid. | 0.5129121 1.5403521 -0.16138947 -2.4779863 -0.69101906 -3.4773676 -1.3331254 2.2562177 -1.3168558 1.8204381 1.1604098 -2.7485254 -0.09685595 -2.3503425 -1.8433267 -3.5848906 0.4948612 -0.50849396 -3.0451677 0.46018103 -2.3261268 -2.2046914 -1.7094619 -3.0106273 -0.36917531 2.1086974 1.4238632 2.2126415 -1.3856187 -3.52... |
57,521,647 | Delta(1),Delta(7)-dafachronic acid is a member of the class of dafachronic acids that is (25S)-5alpha-cholestan-26-oic acid which is substituted at position 3 by an oxo group and which contains double bonds at the 1-2 and 7-8 positions. Found in Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metaboli... | 5.589448 6.2402067 -3.9604454 -3.917492 -4.8458405 -8.253501 -6.9448166 1.3089346 -0.4478382 10.232552 5.991196 -10.163444 -1.2743393 10.949945 3.4070222 -0.24910489 7.589005 -2.1525116 -9.012891 5.9492583 -9.995306 -10.899996 -9.283195 -3.517309 -8.2863245 3.5574992 1.4133931 16.576193 -2.4163566 -8.082939 0.27614367 ... |
40,511,942 | Acetaminophen O-beta-D-glucosiduronate is a beta-D-glucosiduronate that is the conjugate base of acetaminophen O-beta-D-glucosiduronic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of an acetaminophen O-beta-D-glucosiduronic acid. | -1.6056148 5.3455796 1.2306777 -3.515246 -0.31387326 -13.15009 -1.0458081 1.6405468 3.139306 2.0831325 2.305395 -3.7110212 -2.810958 2.9524028 2.6616182 -2.6402156 2.005242 -3.531479 -12.084074 6.2356143 -5.4774256 -7.887006 -4.7707872 -6.4857883 -2.8700407 0.5503259 1.8552973 4.918768 -0.41977742 -4.6878176 -0.2669144... |
49,852,424 | Alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-D-GlcNAc is an amino trisaccharide consisting of two D-galactose residues and an N-acetyl-D-glucosamine residue (at the reducing end) in a linear sequence. It is an amino trisaccharide and a glucosamine oligosaccharide. | -3.6417415 8.872155 5.427512 -0.7122839 0.7687912 -25.33184 2.8865871 -0.7860815 15.269951 5.729505 -0.77215517 -6.820404 -12.063297 8.233935 6.3114963 -3.509775 6.740799 -11.172849 -29.855234 14.134892 -7.050888 -18.814167 -14.158138 -6.5003915 -10.976692 2.816549 3.4184935 7.470147 2.0028827 -7.3593216 3.0551581 -2.3... |
139,036,267 | L-Lys-D-Asp is a dipeptide obtained by formal condensation of the carboxy group of L-lysine with the amino group of D-aspartic acid. It is a constituent of bacterial peptidoglycan type A4alpha. It derives from a D-aspartic acid and a L-lysine. | -0.55457544 3.29531 -1.1694462 -4.933032 1.1053559 -6.9903393 -0.20451994 4.19957 -2.867023 0.8698461 1.4802351 -6.669568 -0.7928915 -2.7804537 -2.9279203 -2.4011536 -1.0215498 -0.22732198 -7.369426 3.231603 -5.0154204 -5.1165595 -2.1796489 -6.3194003 -1.6018542 2.542261 1.7147018 2.465084 -3.227376 -5.4736757 0.186222... |
124,079,402 | 8-geranylesculetin is a member of the class of hydroxycoumarins that is esculetin in which the ring hydrogen at position 8 has been replaced by a geranyl group. It is a hydroxycoumarin and a monoterpenoid. It derives from an esculetin. | -1.7814919 1.5473214 -2.9486432 -4.907971 -2.7102547 -5.206077 -3.9778075 4.021946 -1.3815309 4.130813 7.0975714 -6.8977284 3.634184 8.955958 6.130172 -3.2193763 5.8186293 -0.08211915 -13.071648 -1.2081168 -1.9399934 -6.480427 -0.6901944 -7.33922 0.07860133 -2.2911282 1.1433436 12.6923 -3.981058 -3.691725 -1.660842 -1.... |
132,282,536 | (4Z,7Z,10Z,12E,14S,16Z)-14-hydroxydocosapentaenoate is a hydroxydocosapentaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14S,16Z)-14-hydroxydocosapentaenoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (4Z,7Z,10Z,12E,14S,16Z)-14-hydroxydocosapentaenoi... | 5.6797376 9.557554 2.0751386 -6.733556 -3.0635877 -6.316775 -7.3365245 2.5586865 -10.889838 8.283305 13.276207 -6.4205146 5.3604054 2.5087063 1.8493282 -4.939011 5.6894608 6.037546 -13.281093 3.1944852 -2.6844397 -3.517239 -0.44346702 -10.087484 -6.4256325 5.922569 4.702226 12.827752 -5.713685 -7.277605 -1.1175672 -6.3... |
6,557 | Isoprene is a hemiterpene with the formula CH2=C(CH3)CH=CH2; the monomer of natural rubber and a common structure motif to the isoprenoids, a large class of other naturally occurring compounds. It has a role as a plant metabolite. It is an alkadiene, a hemiterpene and a volatile organic compound. | 0.624921 1.1029437 -0.595398 -1.4063046 -2.4971955 0.7932658 -1.1647977 0.90717727 -1.5456146 3.202884 1.1629173 -0.054514676 1.533194 1.5977442 0.21935698 -0.36171854 2.7096498 -1.7367368 -1.1294217 0.46621102 -1.2278178 -0.90022206 -2.1850796 -1.5759585 -2.3252847 -1.3991847 0.74008864 2.772992 -0.059478953 -0.626451... |
138,911,136 | Myricetin 3-O-[(6-O-trans-4-coumaroyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside] is a glycosyloxyflavone that is myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside] in which the terminal glucose residue has been esterified at position 6 by formal condensation with 4-coumaric acid. Identified in Fig. S21 of PMID:... | -3.141932 10.542846 0.41322413 -5.6991463 1.552923 -29.2769 -6.075292 4.533646 8.127212 4.8567147 13.85685 -16.97294 -5.063172 22.827726 16.0047 -1.6724062 13.47112 -5.497812 -37.836815 16.577988 -10.4826 -21.861914 -6.318507 -13.74612 -5.0332274 0.69945395 2.1191816 18.335535 -3.575458 -8.2486515 0.2803384 -2.820607 8... |
10,554,446 | N-stearoylhexadecasphinganine is an N-acylhexadecasphinganine in which the acyl group is specified as stearoyl (octadecanoyl). It is a N-acylhexadecasphinganine and a Cer(d34:0). It derives from an octadecanoic acid. | 3.2441394 6.359035 3.8576393 -12.803597 3.627883 -8.039572 -4.2350307 9.2263155 -9.456272 4.852576 8.897546 -14.251393 0.84066325 -6.016719 -3.5337975 -6.5159044 -3.6877449 7.298475 -14.150488 -0.97602654 -10.258935 -7.1128964 -0.09306863 -20.815321 -2.9794378 12.71261 1.7732297 10.900306 -8.917951 -9.251901 2.644534 -... |
122,706,019 | (2S)-ibuprofenoyl-CoA(4-) is an acyl-CoA(4-) resulting from the removal of all four protons from the phosphate and diphosphate groups of (2S)-ibuprofenoyl-CoA; major species at pH 7.3. | 6.401233 20.657885 5.079482 -9.746195 5.439919 -26.976938 -6.597122 15.406078 3.0519073 13.076708 19.101175 -17.497576 -1.3757285 11.345448 6.478182 -10.434506 3.9776516 -2.350995 -32.934547 13.677712 -25.436714 -18.185478 -18.773716 -18.185326 -16.620596 5.7548513 3.6898775 20.562262 -9.150703 -16.67515 -0.8033548 -3.... |
24,801,862 | N-cyclohexyl-4-(imidazo[1,2-a]pyridin-3-yl)-N-methylpyrimidin-2-amine is an aminopyrimidine that is N-cyclohexyl-N-methylpyrimidin-2-amine in which the pyrimidine ring is substituted at position 4 by an imidazo[1,2-a]pyridin-3-yl group. It is an inhibitor of interleukin-1 receptor-associated kinase 4 (IRAK-4; EC 2.7.11... | 1.6117454 8.577689 -3.9944112 -2.9464648 0.74069583 -1.9748148 -9.37353 4.4840097 -5.3119273 5.702419 6.69236 -6.981628 -0.320414 10.470228 3.094841 -1.8114448 3.1844497 1.4804838 -8.094715 5.110466 -7.0126104 1.2839484 -5.0653124 -3.5398223 -3.9794054 0.7890049 -2.0741587 8.000077 -0.21516229 -6.2080827 1.8509356 3.10... |
263 | Butan-1-ol is a primary alcohol that is butane in which a hydrogen of one of the methyl groups is substituted by a hydroxy group. It it produced in small amounts in humans by the gut microbes. It has a role as a protic solvent, a human metabolite and a mouse metabolite. It is a primary alcohol and an alkyl alcohol. | 0.507702 1.152958 1.1831894 -1.1624783 0.47195774 -0.20813894 -0.91857713 0.4666046 -1.6079621 1.4193579 1.6443415 -2.1312633 -0.21688512 0.1965952 -0.22067858 -1.0177866 0.16029465 -0.032927334 -1.9884657 0.23107141 -1.3559474 -1.1359805 -0.009453118 -2.1432662 -0.3547123 0.66945106 -0.02656757 1.4409971 -0.9880491 -1... |
85,445 | (S)-mecoprop is the (S)-enantiomer of 2-(4-chloro-2-methylphenoxy)propanoic acid; the inactive stereoisomer of the racemic herbicide mecoprop. It is a conjugate acid of a (S)-2-(4-chloro-2-methylphenoxy)propanoate. It is an enantiomer of a (R)-mecoprop. | -1.923638 3.359069 -1.791844 -2.6516943 -0.65692186 -4.346955 -4.0073595 0.4613865 -0.8120685 -0.86951417 4.596582 -4.8596334 1.0777147 4.853962 0.94966286 -0.1258978 0.5992607 -0.88985217 -8.3808155 4.0399375 -3.5642476 -2.381884 0.7365684 -4.218067 -1.2364261 -0.29705307 -0.5604362 5.3086877 -0.8064667 -3.208367 0.30... |
9,544,199 | 1-hexadecanoyl-2-[(9Z)-octadecenoyl]-3-[(11Z)-icosenoyl]-sn-glycerol is a triacyl-sn-glycerol in which the which the acyl groups at positions 1, 2 and 3 are specified as hexadecanoyl, (9Z)-octadecenoyl and (11Z)-icosenoyl respectively. It has a role as a human blood serum metabolite. It is a triacyl-sn-glycerol and a t... | 7.796079 12.47682 5.9015317 -18.797958 3.1676152 -11.741266 -9.485903 14.373758 -14.563929 10.319465 16.36771 -18.531 6.418544 -9.033072 -4.5237513 -11.148395 -0.18514436 17.531918 -23.453266 -2.8946984 -10.941329 -6.112622 2.9909625 -32.321827 -6.946188 18.03117 1.1576415 23.880629 -16.102293 -14.584842 2.6442316 -13.... |
70,678,977 | Alpha-D-ribose 1-methylphosphonate 5-triphosphate(5-) is an organophosphate oxoanion obtained by deprotonation of the triphosphate and phosphonate OH groups of alpha-D-ribose 1-methylphosphonate 5-triphosphate. It is an organophosphate oxoanion and an organophosphonate oxoanion. It is a conjugate base of an alpha-D-rib... | 6.7162457 11.783919 4.320662 0.029623656 1.4797262 -14.380459 3.6783488 7.9237037 8.1689005 4.7099843 7.3888764 -4.129036 -5.1013145 5.419912 2.3236215 -6.0901794 1.0863224 -1.2992018 -14.550319 8.522863 -11.216193 -11.321582 -11.029122 -2.7889998 -11.320665 2.7146006 -1.1818097 6.3080173 -3.2069516 -5.924243 -2.966519... |
50,901,244 | (S)-1'-methylbutyl caffeate is an alkyl caffeate ester obtained by the formal condensation of trans-caffeic acid with 2-pentanol. Isolated from the leaves of Piper sanguineispicum, it has been shown to exhibit antileishmanial activity. It has a role as a plant metabolite and an antileishmanial agent. It derives from a ... | 0.436602 3.2596219 -0.07984464 -4.7736425 0.22359332 -6.392365 -4.017399 2.0460799 -3.422416 2.203809 9.009021 -7.59713 3.5030756 4.3403263 3.3835897 -1.0919065 2.1095924 0.030581899 -8.79681 3.491553 -3.8287785 -4.141355 1.3597083 -6.622569 -0.8598523 -0.5586409 2.06034 8.680808 -3.1902921 -4.0752625 0.20263866 -2.484... |
14,029,652 | 2-methylpentadecanal is a 2-methyl-branched fatty aldehyde that is pentadecanal in which a hydrogen at position 2 has been replaced by a methyl group. It is a 2-methyl-branched fatty aldehyde and a saturated fatty aldehyde. It derives from a pentadecanal. | 1.4078068 2.410035 0.017076157 -4.774917 0.5074613 -3.1686761 -2.0150084 3.7870126 -5.4015903 2.951872 4.609197 -7.3210955 1.2860405 -0.7213409 -1.4260722 -3.2480326 -1.20858 3.0301893 -7.038392 -0.5303679 -4.647416 -2.5888345 -0.11106625 -8.454925 -2.7534912 4.4455314 0.6850413 6.889146 -4.1215706 -3.432098 0.7599168 ... |
91,870,181 | 1-palmitoyl-2-oleoyl-3-stearoyl-sn-glycerol is a triacyl-sn-glycerol in which the acyl groups at positions 1, 2 and 3 are specifed as palmitoyl, oleoyl and stearoyl respectively. It derives from an octadecanoic acid, an oleic acid and a hexadecanoic acid. | 7.312673 11.429235 5.5372396 -18.189991 4.0143476 -11.545298 -8.578483 14.578516 -13.701622 8.867294 14.974506 -18.788076 5.1666946 -9.891248 -5.266156 -10.818044 -1.8444204 16.394821 -22.167154 -3.2148294 -11.754887 -6.358553 2.9844682 -31.740387 -6.011737 17.819822 0.740771 21.695581 -15.706683 -13.785208 2.7995932 -... |
90,658,757 | 3,22-dioxochol-4-en-24-oyl-CoA is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3,22-dioxochol-4-en-24-oic acid. It is a conjugate acid of a 3,22-dioxochol-4-en-24-oyl-CoA(4-). | 10.533723 25.572836 0.45717794 -6.604733 1.8881688 -30.623798 -7.744431 12.792872 7.6512313 20.56635 21.149038 -19.891783 -1.6231517 19.870968 7.920803 -6.0034103 16.648483 -3.336205 -40.181858 21.356934 -26.493723 -25.569208 -27.797335 -15.372756 -24.355139 8.325204 3.921435 31.819736 -6.755924 -19.15483 0.005331591 2... |
92,418 | (S)-quizalofop is a 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid that has S configuration. It is the (inactive) enantiomer of the herbicide quizalofop-P. It is an enantiomer of a quizalofop-P. | -2.985413 7.2006717 -2.114068 -5.178445 2.5399399 -8.201125 -8.571978 2.7995918 -2.831814 -0.0009936765 8.010855 -8.347522 1.8885132 8.639444 3.31733 -1.0510284 -0.70532787 0.2806083 -13.325961 6.2607417 -7.8204246 -2.1721568 0.007926809 -8.900948 -3.1515465 -0.98150206 -1.5260246 8.690763 -2.6858368 -4.27206 0.5447165... |
11,498,742 | Pinoxaden acid is an organic hydroxy compound resulting from the hydrolysis of the the pivalate ester group of the proherbicide pinoxaden. It has a role as an agrochemical, an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor, an environmental contaminant, a xenobiotic and a herbicide. It is a pyrazolooxadiazepine, an orga... | 3.448461 5.3457856 -3.0559242 -4.0901947 -0.4459158 -0.12370226 -8.24962 3.6525743 -2.6558022 1.8465462 7.10267 -8.45554 -0.70113564 12.536427 1.618139 -2.942866 7.433673 2.0539658 -7.8309946 4.305666 -4.1359553 -2.0688133 -3.3449643 -5.5189943 -0.2824347 -1.075635 0.03616364 9.656854 -4.0775204 -3.1078207 2.0551069 -0... |
11,355,423 | (Kdo)2-lipid A (E. coli) is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It has a role as an Escherichia coli metabolite. It derives from a lipid A (E. coli). It is a conjugate acid of a (Kdo)2-lipid A(6-) (E. coli). | 9.513962 37.62903 12.218546 -30.65145 4.3486204 -54.560005 -5.7321296 25.957333 -3.877323 19.739658 24.263058 -41.115696 -8.9827795 -6.4218807 -3.464409 -15.885355 6.837672 11.200433 -73.33067 24.34057 -36.035236 -47.238686 -18.84398 -56.842026 -23.551039 30.453888 10.45456 45.750267 -22.466167 -32.744114 9.62804 -27.7... |
70,697,898 | Orbiculin I is a dihydroagarofuran sesquiterpenoid that consists of dihydro-beta-agarofuran substituted by an acetoxy group at position 1 and furoyloxy groups at positions 2, 6 and 9 (the 1beta,2beta,6alpha,9alpha stereoisomer). Isolated from Celastrus orbiculatus, it exhibits inhibition of both NF-kappaB activation an... | 6.279361 11.986538 -2.6815968 -7.6261134 -6.041865 -14.3226385 -11.754726 6.088795 3.3649182 11.036623 10.4792 -4.100339 -1.4267842 7.5649576 6.8138366 -4.1727924 16.436937 -0.57448363 -20.634867 6.522372 -2.7675636 -18.124979 -9.141001 -2.9010506 -8.3953495 -3.1363945 0.523126 18.299166 -2.0341222 -14.122906 1.1001115... |
56,927,893 | 3-O-Ac-alpha-D-GalpANAc-(1->4)-3-O-Ac-alpha-D-GalpANAc is an amino disaccharide that consists of two 2-acetamido-3-O-acetyl-2-deoxy-alpha-D-galactopyranuronosyl units joined by a (1->4)-linkage. It is a carbohydrate acid derivative and an amino disaccharide. | -3.5443583 5.6251316 -0.081210956 -3.0654438 -3.9985178 -20.60096 2.3612933 0.385651 10.431317 5.2462664 1.2633624 -2.3496625 -5.4851236 -0.51731217 3.0283976 -3.114331 4.9571514 -8.379104 -18.51703 9.27564 -4.684413 -15.863824 -9.843784 -6.443917 -6.2407646 -1.1273133 4.9177713 8.490718 -0.22798568 -6.5940347 1.676972... |
444,873 | 2,4-dioxopentanedioic acid is an oxodicarboxylic acid that is glutaric acid which is substituted by oxo groups at positions 2 and 4. It is an oxo dicarboxylic acid and a beta-diketone. | -0.25646603 2.5564167 0.24024504 -1.0980678 -2.7620819 -5.053077 0.23942634 1.8062689 -1.3228905 2.2568135 -0.015034765 -2.9253597 0.86809736 -2.7397208 -0.72082937 -1.545717 1.4331431 0.24811739 -4.229776 2.2216918 -1.0137943 -5.03576 -0.94752914 -4.9649343 -1.4027332 1.0460985 2.3355448 2.697626 -1.717214 -4.241151 -... |
91,828,227 | Alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-Glcp is a branched pentasaccharide consisting of a trisaccharide chain of alpha-D-galactose, beta-D-galactose and beta-D-glucose residues linked sequentially (1->3) and (1->4), with alpha-L-fucosyl residues attached by (1->2) and ... | -4.4604206 14.598865 7.339658 -0.24147575 1.1325824 -38.408394 4.2236814 -2.3050299 24.07244 7.248896 -2.77073 -9.70521 -20.974428 18.077642 10.965792 -3.9607222 11.472169 -15.910719 -48.42909 21.79558 -11.530768 -28.506123 -20.17179 -7.99687 -18.869814 5.5069613 2.2053585 11.410339 4.1850405 -10.323467 4.571162 -2.303... |
11,877,126 | Trans-3-hydroxy-L-proline zwitterion is zwitterionic form of trans-3-hydroxy-L-proline resulting from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a trans-3-hydroxy-L-proline. | 2.6626482 1.9845834 0.7335296 -1.4659393 -2.6989915 -3.425313 -1.10034 -0.45404702 0.36398378 1.5597181 1.4152924 -0.7334948 -0.9580629 -0.2502528 -0.53737795 0.6523038 1.987972 -0.056707054 -0.58566564 2.8559906 -2.6721582 -2.1865056 -2.9093091 -2.5946758 -1.7436459 1.4455215 0.7456987 2.6206527 -0.11671051 -0.1236133... |
5,354,678 | Methyl 4-acetoxy-3-methoxycinnamate is a phenyl acetate obtained by the formal condensation of the carboxy group of acetic acid with the hydroxy group of methyl ferulate. It is a cinnamate ester, a monomethoxybenzene and a member of phenyl acetates. It derives from a ferulic acid. | -0.9405261 3.1401627 0.08165066 -3.0142155 -1.9406046 -7.320154 -5.1751456 -1.1910967 -1.8208426 2.4005837 9.134132 -5.7028613 3.1402643 6.1864305 3.9412816 -1.6966282 2.9212608 -0.4611675 -8.570796 5.3568287 -0.5388193 -2.6197083 1.1127967 -5.3908715 -2.8694725 -2.344747 1.1722687 8.724385 -1.5796518 -3.3591187 1.1987... |
11,966,181 | (S)-1-pyrroline-5-carboxylate is a 1-pyrroline-5-carboxylate resulting from the removal of the proton from the carboxy group of (S)-1-pyrroline-5-carboxylic acid. It is a conjugate base of a (S)-1-pyrroline-5-carboxylic acid. It is an enantiomer of a (R)-1-pyrroline-5-carboxylate. | 2.6075213 2.015773 -0.28591585 -1.4757383 -1.4436692 -1.9653199 -1.6265763 0.65051585 -0.624797 2.4399714 0.8599893 -0.38482124 0.066001564 0.5793632 -0.012692571 -0.929787 0.72780144 0.18723151 -0.14866227 2.2430174 -2.8291626 -1.8751042 -3.0792694 -1.9157656 -1.8319676 1.2274085 0.12069467 1.7641371 -0.45787624 -1.24... |
17,085 | Tricosanoic acid is a very long-chain fatty acid that is tricosane in which one of the methyl groups has been oxidised to the corresponding carboxylic acid. It has a role as a plant metabolite, a human metabolite and a Daphnia magna metabolite. It is a straight-chain saturated fatty acid and a very long-chain fatty aci... | 2.4432213 2.8978133 1.0158324 -7.398481 2.547893 -4.313225 -2.0237598 6.738768 -6.1246543 3.2008328 4.6744046 -9.525777 1.1575443 -4.140896 -2.412669 -4.727672 -2.1337407 6.0124283 -8.820629 -1.3238193 -5.470025 -3.635594 0.68661296 -14.723072 -1.7323564 8.927294 0.29195493 8.170475 -6.4720316 -5.3589983 0.8626109 -5.0... |
53,477,633 | N-purin-6-oyl-epsilon-aminocaproic acid is a purine derivative that consists of 6-aminohexanoic acid having a purin-6-oyl group attached to the amino function via an amide bond. It is a member of purines and a monocarboxylic acid amide. It derives from a 6-aminohexanoic acid. | -1.023266 5.997836 -0.8961067 -4.292578 2.1184864 -5.7458315 -4.4357243 6.45961 -0.44438174 3.0080986 3.3295455 -6.731598 1.4880885 2.2887564 2.7014513 -2.3750482 0.60526127 1.4983493 -10.062432 3.1338074 -6.3136477 -3.0389714 -4.214192 -7.7891135 -3.2135983 2.3080878 0.95733124 5.1781306 -2.572394 -5.3879943 0.743258 ... |
10,416 | Malvalic acid is a long-chain cyclopropenyl fatty acid comprising 8-heptadecenoic acid having a cyclopropene ring arising from the linking of C-8 and C-9 by a methylene substituent. It is a cyclopropenyl fatty acid, a long-chain fatty acid and a monounsaturated fatty acid. | 2.0218048 2.4318573 0.39414757 -5.010696 0.68368727 -1.8071706 -2.8007557 4.9300594 -3.4799707 2.6233218 1.9358159 -7.2134 1.4319686 0.9009296 -1.7677062 -3.985431 0.5383485 3.9251158 -5.1843467 -0.13700487 -3.7388842 -3.3520598 -1.7619008 -10.474283 -1.2796558 5.818903 0.68869585 6.3331304 -5.3016205 -4.691348 -0.2718... |
70,678,894 | 1-deoxypentalenate is a monocarboxylic acid anion that is the conjugate base of 1-deoxypentalenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 1-deoxypentalenic acid. | 3.6140518 2.3766894 -0.09702985 -2.7153971 -3.5528786 -2.2484658 -2.758284 -0.6715086 2.2641845 3.8245091 3.3590171 -1.9706666 -1.6889832 5.9052134 1.4942826 -0.49270055 7.2035704 -0.9591184 -4.4361835 4.007033 -2.4272594 -9.124614 -5.98771 -0.28312907 -4.0835085 1.0936122 -0.05712048 7.2154117 0.09113227 -5.3458943 1.... |
123,907 | Lipid X is an N-acyl-D-glucosamine 1-phosphate where the N-acyl group is (R)-3-hydroxytetradecanoyl and carrying an additional (R)-3-hydroxytetradecanoyl group at the 3-position. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a lipid X(2-). | 2.8239887 11.591477 3.4111469 -9.135152 3.9784071 -17.191862 -1.2219118 9.684947 -2.1503327 7.2230487 7.2676573 -14.838981 -3.553938 -1.8470263 -0.7004155 -5.9177704 0.53838116 2.4041524 -23.319 7.54167 -12.937914 -15.119179 -5.6714406 -18.597725 -8.25946 8.9269495 3.2156253 13.556428 -7.8235974 -10.108929 2.4837961 -7... |
128,674 | (7alpha,22R)-dihydroxycholesterol is an oxysterol that is cholesterol which is substituted by hydroxy groups at positions 7alpha and 22R. It is an oxysterol, a 7alpha-hydroxy steroid, a 22-hydroxy steroid, a cholestanoid and a 3beta-hydroxy-Delta(5)-steroid. | 5.0380807 6.1072645 -2.6244657 -3.4201987 -5.139976 -9.850548 -6.214718 -0.58070874 1.647673 9.100725 5.310276 -10.185015 -2.7134342 12.024711 2.3332672 1.1725317 7.6006846 -4.7719393 -11.139346 7.557243 -10.529495 -9.946742 -9.355957 -3.3909528 -9.954266 3.8477035 1.8079526 16.506136 -1.4266843 -7.8654246 2.4782434 0.... |
5,237 | Fluoroacetic acid is a haloacetic acid that is acetic acid in which one of the methyl hydrogens is substituted by fluorine. It has a role as an EC 4.2.1.3 (aconitate hydratase) inhibitor. It is an organofluorine compound and a haloacetic acid. It is a conjugate acid of a fluoroacetate. | -0.25294057 1.0228086 -0.5246097 -0.41694042 -0.37371635 -1.3167207 -0.5557418 0.49324393 -0.55137014 0.7002423 0.32739353 -1.2594678 -0.40160656 0.38367411 -0.647956 -0.4210328 1.1871724 -0.5059779 -1.8346378 1.7304062 -1.6560311 -1.0369723 -0.0019570738 -1.7175183 -0.8568544 0.41327283 0.52485174 0.92225695 -0.297047... |
86,289,516 | 15-oxolipoxin A4(1-) is a hydroxy fatty acid anion obtained by deprotonation of the carboxy function of 15-oxolipoxin A4; major species at pH 7.3. It is a hydroxy fatty acid anion, a polyunsaturated fatty acid anion, an oxo fatty acid anion, a long-chain fatty acid anion and an icosanoid anion. It is a conjugate base o... | 7.0422387 8.828301 2.4237242 -8.159764 -3.161606 -8.842553 -7.092423 5.486156 -9.127102 6.5405316 12.02648 -7.826737 4.9820266 1.698967 1.0397035 -7.503803 4.65708 3.230415 -14.614222 4.1537366 -5.475825 -7.966746 -2.959105 -10.0447445 -6.344028 4.203771 7.9991703 10.870842 -6.063549 -9.299052 -1.8231604 -5.0470824 -3.... |
9,543,869 | 1-oleoyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as oleoyl and 7Z,10Z,13Z,16Z-docosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from an oleic acid and an all-cis-docosa-7,10,13,16-tetraenoic acid... | 6.025861 12.951768 5.237951 -13.937096 -0.8077443 -10.26759 -10.030642 6.817854 -14.562031 11.077268 18.908108 -12.922759 6.7939606 -2.7284746 -0.44171038 -7.373525 5.1963334 13.427082 -20.834185 1.0004314 -4.921768 -3.194618 2.3619235 -21.71902 -7.3827085 11.630396 2.068148 20.771238 -11.137457 -11.685305 1.717892 -11... |
13,926,388 | 9-hydroperoxy-10E-octadecenoic acid is a hydroperoxy fatty acid that is 9-hydroperoxy derivative of (10E)-octadecenoic acid. It derives from an oleic acid. It is a conjugate acid of a 9-hydroperoxy-10E-octadecenoate. | 2.23787 4.4535356 0.74130434 -5.8468256 0.3435386 -6.2916384 -1.8927503 4.15923 -5.158796 4.0273705 5.501979 -8.086864 1.7670045 0.3311315 -0.02938106 -3.7833903 0.6781933 4.186608 -9.022218 1.7783282 -4.799321 -3.4423552 -0.7416023 -11.195335 -2.9470167 7.1352386 1.7741728 10.172116 -5.8913403 -5.2120733 -1.0797122 -4... |
9,571,075 | Cefepime hydrochloride is a hydrochloride that is the monohydrate of the dihydrochloride salt of cefepime. It has a role as an antibacterial drug. It is a hydrochloride, a hydrate and a cephalosporin. It contains a cefepime(1+). | 3.0081425 6.3204126 -9.336333 -2.1160688 -2.4206178 -4.2938657 -7.5962334 -1.1746665 -3.823177 6.7901006 3.0696008 -9.192158 0.48220795 6.663585 -1.7603121 -1.793677 5.5446863 0.046877027 -5.748456 8.605111 -1.4231676 -2.3413966 -9.579823 -6.3161206 -4.2405295 0.60748976 -0.69808245 8.35922 -5.2925725 -6.9520035 1.5228... |
16,158,172 | Ceruletide diethylamine is the diethylamine salt of ceruletide. It has a role as a gastrointestinal drug and a diagnostic agent. It contains a ceruletide. | -5.1590953 19.910973 0.14045146 -27.852957 4.251035 -36.57684 -11.590788 13.3277445 -18.800278 6.2022066 18.66486 -25.5313 3.4848802 -0.75272655 2.2831578 -18.753006 3.1624048 -2.063701 -32.579433 20.815699 -31.599733 -19.321524 -10.181532 -29.22731 -10.139158 6.6732244 15.675869 21.628714 -18.391376 -26.279354 -3.9984... |
86,289,904 | YIIKGVFWDPAC is a twelve-membered polypeptide comprising the sequence Tyr-Ile-Ile-Lys-Gly-Val-Phe-Trp-Asp-Pro-Ala-Cys. Corresponds to the P34165[22-33] fragment of mating hormone A-factor 1 from Saccharomyces cerevisiae (strain ATCC 204508/S288c). It has a role as a Saccharomyces cerevisiae metabolite. | -0.98118484 19.886776 2.0838585 -33.17927 -0.9892002 -39.0443 -11.226035 12.130179 -22.388992 4.088715 22.199535 -29.729818 5.0684924 -3.0400438 -1.6229826 -15.272478 0.7857721 0.4707994 -29.022787 20.710909 -34.059322 -17.300108 -11.26034 -30.970158 -12.012065 6.1196737 17.125385 22.676184 -15.990552 -24.040707 1.4855... |
56,927,761 | (9R,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate is a (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate that has R configuration at the chiral centre. It is a conjugate base of a (9R,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid. It is an enantiomer of a (9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-... | 4.564144 6.7278976 1.7158505 -6.3237205 -1.6161544 -7.4773026 -4.2346826 2.570107 -8.010737 6.1777544 10.1816635 -7.093488 3.320588 2.4097672 1.232679 -5.0951076 2.8765035 4.486659 -10.607665 3.5134187 -4.490129 -3.6786797 -1.6704369 -9.225129 -4.8651896 6.3667393 3.8723114 11.308242 -4.9645452 -6.0250072 -1.9596721 -5... |
447,545 | Neocarzinostatin chromophore is a naphthoate ester obtained by formal condensation of the carboxy group of 2-hydroxy-7-methoxy-5-methyl-1-naphthoic acid with the 5-hydroxy group of (1aS,5R,6R,6aE,9aR)-5-hydroxy-1a-[(4R)-2-oxo-1,3-dioxolan-4-yl]-2,3,8,9-tetradehydro-1a,5,6,9a-tetrahydrocyclopenta[5,6]cyclonona[1,2-b]oxi... | -2.639276 6.9268575 -5.684486 -1.4853352 -7.2051105 -11.250708 -3.9387848 0.9007267 6.393738 6.251989 7.7289834 -7.0487914 -0.241655 15.345872 11.00288 -3.8592975 9.49021 -6.067801 -27.915085 14.772671 -7.7865443 -16.906107 -10.023633 -5.3860774 -9.947212 -0.045739964 -2.47646 13.624781 0.7657292 -11.803806 2.432643 -4... |
441,709 | Atisine is a organic heterohexacyclic compound and diterpene alkaloid isolated from Aconitum anthora. In solution, it is a 2:1 mixture of readily interconvertible epimers at position 20 (the carbon attached to both the nitrogen and an oxygen atom). It has a role as a plant metabolite. It is a diterpene alkaloid, a terp... | 10.772151 8.371762 -0.51756346 -2.6410985 -4.200399 -1.8466623 -9.537778 -1.906586 0.33586574 7.965605 7.7240133 -5.629353 -2.7308342 13.878462 0.43617934 2.408415 15.317569 -0.8217774 -6.736178 6.877728 -4.1169324 -5.9430346 -11.8753805 -0.21244153 -9.70515 0.80095774 -0.85225844 14.551741 0.23551843 -2.26626 4.667704... |
91,828,244 | SIS3 free base(1+) is an ammonium ion resulting from the addition of a proton to the free base of SIS3. It is a conjugate acid of a SIS3 free base. | -1.1379718 9.539809 -2.7444909 -4.9263678 -1.9422903 -11.639363 -15.180542 2.2475667 -4.967576 3.96401 13.65621 -12.741462 0.9866029 18.558159 7.1763253 -2.5220604 7.8491297 2.1536863 -12.927131 10.07737 -7.0413265 1.6761825 -2.366355 -9.919813 -2.89692 -1.9465572 -1.2455225 15.558844 -3.920717 -4.824789 1.3049409 -1.6... |
25,164,055 | BoBo-1(4+) is the cationic form of BoBo-1, a symmetrical cyanine dye. It has a role as a fluorochrome. It is a cyanine dye and an organic cation. | 1.0082271 10.855384 -4.0867515 -4.3348827 15.900545 -11.968347 -15.180541 5.6320844 -14.416224 8.184931 16.761395 -16.480719 6.5019455 27.304224 9.246603 -11.182934 -0.3625459 5.524645 -18.04433 7.840524 -3.677754 -2.6009085 -4.3117185 -11.035071 -2.402756 6.726568 -5.846223 16.122452 -5.7858877 -19.637892 -4.2180405 -... |
1,152,206 | D-kynurenine is a kynurenine that has D configuration. It has a role as a human metabolite. It is a kynurenine and a D-alpha-amino acid. It is an enantiomer of a L-kynurenine. | -0.71032274 4.1670365 -2.3468473 -2.7235537 1.026927 -6.541195 -3.246812 3.400535 -2.679889 1.4365075 2.243397 -6.010487 0.047422104 0.60273445 0.18830127 -1.9762535 0.5843433 0.13704927 -7.9326677 3.2224379 -3.6557488 -3.716982 -0.59227026 -4.855641 0.43355033 0.23698488 -0.35889474 3.09762 -1.857094 -4.9605017 -0.735... |
10,462,091 | N-tetracosanoylphytosphingosine is a phytoceramide compound having a tetracosanoyl group attached to the nitrogen atom. It has a role as a Saccharomyces cerevisiae metabolite. It is a N-(very-long-chain fatty acyl)-sphingoid base and a N-acylphytosphingosine. | 3.742704 8.227018 4.441714 -15.690439 4.0153694 -10.685341 -5.609291 11.598081 -11.503424 5.71612 10.987931 -18.097635 0.54033387 -6.7529135 -4.2437882 -7.5453234 -5.095012 9.291316 -18.346695 -1.0811061 -13.066969 -8.8493 -0.051124364 -26.23479 -4.0153017 16.63107 2.1051013 14.069481 -11.111156 -11.612756 3.5363624 -1... |
10,070,991 | Isonymphaeol B is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 3' and 4 and a geranyl group at position 5'. Isolated from Propolis from Okinawa, Japan, it exhibits radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a tetrahydroxyf... | -0.9622453 3.9446216 -4.1123104 -5.551444 -2.1370327 -8.659584 -5.3321424 2.8889048 -1.6145775 4.838364 9.610744 -9.122684 3.942214 12.795227 8.546583 -1.8045945 8.447418 0.42411792 -15.912273 1.4313977 -1.7239387 -9.970531 -1.751233 -8.948942 0.20033777 -0.7491963 2.3877153 15.800097 -4.0203385 -3.0799093 -0.5347132 -... |
54,675,776 | Tetracycline is a broad-spectrum polyketide antibiotic produced by the Streptomyces genus of actinobacteria. It has a role as an antimicrobial agent, an antibacterial drug, an antiprotozoal drug, a protein synthesis inhibitor and an Escherichia coli metabolite. It is a tertiary alpha-hydroxy ketone and a member of tetr... | -1.0809458 7.246944 -7.601435 -4.8782825 -4.2048063 -10.336533 -4.821293 3.102158 0.21879667 6.267735 7.638092 -11.386832 -0.83164704 10.345353 5.0464025 -2.7008553 9.703261 -1.5434244 -19.85414 3.9479568 -0.6081363 -12.788914 -4.864793 -1.803834 -0.38133517 -1.4467832 0.19920151 10.764077 -0.9086722 -10.784774 0.57322... |
129,626,819 | 7,12-dioxolithocholate is a cholanic acid anion that is the conjugate base of 7,12-dioxolithocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 7,12-dioxolithocholic acid. | 6.2017713 6.9282746 -2.753461 -3.0411787 -5.5539813 -7.6598673 -4.2920146 0.82995933 2.598423 8.426846 5.6045403 -6.5803375 -2.2430143 9.845958 -0.50483274 -0.8019928 10.801241 -2.1893904 -10.682974 6.2156115 -8.256345 -10.443801 -8.684561 -2.4130316 -8.375377 2.5333016 2.7683105 15.519184 -1.5002319 -7.275976 -0.33747... |
25,244,336 | 4-(phosphooxymethyl)-2-furancarboxaldehyde is a member of the class of furans that is 2-furfural substituted at position 4 by a phosphooxymethyl group. It has a role as a bacterial metabolite. It is an arenecarbaldehyde, an organic phosphate and a member of furans. It is a conjugate acid of a 4-(phosphooxymethyl)-2-fur... | 0.8716763 6.0057096 -0.6183907 -1.0278226 0.2076989 -4.7702475 -2.3513744 3.567087 -0.51451284 3.3338654 4.933919 -3.7525096 0.38883385 4.774211 1.7011207 -1.9079545 3.6842182 0.62436485 -7.407114 3.75684 -3.3225665 -4.115994 -4.2415247 -2.399766 -4.3041654 0.2071135 0.24508551 5.2652946 -2.4459262 -2.139813 -0.8126227... |
442,849 | Cichorine is a member of the class of isoindoles that is 6-hydroxy-4-methoxy-5-methyl-2,3-dihydro-1H-isoindol-1-one which is substituted at position 4, 5, and 6 by methoxy, methyl, and hydroxy groups, respectively. A secondary metabolite found in Aspergillus silvativus, Aspergillus nidulans and Alternaria cichorii, it ... | -1.0131979 2.556558 -2.679266 -0.17724356 -2.4033432 -1.3261142 -1.8823632 0.23284751 0.6095628 -0.99313635 3.1960783 -4.473791 0.7444514 8.835462 2.2795014 0.40373868 4.0628123 1.2991167 -6.1990576 2.8848689 -2.0088968 -2.7297466 0.7216802 -2.691213 -0.98945796 -0.379165 -0.89549214 4.7842836 -1.7369369 -0.9224367 0.4... |
15,559,345 | Friedelane is a triterpene that is docosahydropicene substituted by 8 methyl groups at positions 2, 2, 4a, 6a, 8a, 9, 12b and 14a. It has a role as a metabolite. | 9.186362 3.5855713 -0.58698106 -2.6470299 -5.9795117 0.7628808 -5.12495 -2.9155755 2.4797094 10.436 14.361379 -9.29282 -4.2102714 14.757691 3.7169623 0.567677 18.310972 -2.949667 -7.992556 4.397685 -3.519024 -13.468681 -10.237497 4.129404 -10.865621 4.243384 -2.1434414 18.766613 -0.41256344 -9.824443 4.495001 4.6203647... |
9,952,015 | Laccaridione A is an organic heterotricyclic compound that is 1H-benzo[g]isochromene-8,9-dione substituted by a hydroxy group at position 10, methoxy groups at positions 1 and 7 and a 4-methylhex-2-en-2-yl group at position 3. Isolated from the stem of the fruiting bodies of the basidiomycete strain Laccaria amethystea... | -2.2826152 5.1798387 -4.6667523 -2.69796 -4.74012 -7.571029 -7.590121 -0.96681106 0.35862797 4.5186725 7.907804 -9.718674 1.5865916 14.637204 7.150091 -1.792479 5.492103 -0.51167583 -14.402684 5.944912 -2.825678 -8.214267 -0.3940573 -4.4420447 -3.6258402 -1.2296643 -0.48893976 14.328044 -2.3180335 -5.7851925 0.94317627... |
5,282,277 | 17(R),18(S)-EETeTr is a 17(18)-EpETE in which the epoxy group has (17R,18S)-configuration. It is a conjugate acid of a 17(R),18(S)-EETeTr(1-). It is an enantiomer of a 17(S),18(R)-EETeTr. | 3.2101579 6.7834597 1.2190161 -3.288304 -1.8958414 -6.3725014 -4.897133 1.0218004 -7.30059 7.1619864 10.713639 -5.859121 3.2951398 2.3799067 2.3837173 -4.0758324 5.438489 4.5786147 -12.154824 3.7442834 -0.45385057 -2.5333657 -1.5124077 -7.8615494 -5.3551083 5.0740623 1.6007137 10.577053 -3.433751 -6.045435 0.19482887 -... |
72,551,515 | (2E,14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontaheptaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontaheptaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA... | 10.96596 29.758234 6.374581 -13.561825 5.028585 -30.35887 -11.276033 15.53776 -8.462279 22.57685 33.160698 -21.112207 6.3285213 10.8829 9.002572 -11.738737 14.002965 8.89135 -46.983673 17.022654 -18.669714 -17.205965 -16.662981 -28.106808 -23.38303 14.654525 6.766402 32.895275 -13.339594 -20.071568 0.80036914 -6.631048... |
71,464,692 | Leu-Asn-His is a tripeptide composed of L-leucine, L-asparagine and L-histidine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-asparagine and a L-histidine. | -2.693266 4.606105 -1.0353355 -8.496314 0.8924438 -11.135287 -3.3968492 4.326513 -4.016669 0.40291694 3.6193845 -9.776451 1.6127486 -0.6593276 -1.5321633 -4.2104816 -2.3869872 -1.2168407 -11.33204 4.9549127 -9.357106 -5.1683936 -3.312845 -6.626835 -3.8131301 1.720358 3.086147 5.094321 -5.179642 -7.7906303 1.2270432 -4.... |
6,603,962 | Cis-3,5,3',4'-tetrahydroxystilbene is a stilbenol that is cis-stilbene carrying four hydroxy substituents at positions 3, 5, 3', and 4'. It is a stilbenol and a polyphenol. It derives from a hydride of a cis-stilbene. | -0.82355475 2.5384328 -0.6391094 -3.8425224 1.7732177 -8.033884 -4.8567433 2.270407 -3.3719687 2.3276365 9.6305485 -8.020363 3.750104 8.673468 7.542431 0.21308658 3.972458 0.751155 -9.396749 4.8454337 -3.581441 -5.422194 1.6311749 -6.8955283 1.5458723 -0.496692 1.7167999 7.9381075 -3.229593 -2.215674 -0.6312289 -1.8181... |
656,583 | Trilostane is an epoxy steroid that is 3,17beta-dihydroxy-5alpha-androst-2-ene-2-carbonitrile in which the oxygen of the epoxy group is joined to the 4alpha and 5 alpha positions. It has a role as an antineoplastic agent, an abortifacient and an EC 1.1.1.210 [3beta(or 20alpha)-hydroxysteroid dehydrogenase] inhibitor. I... | 4.9071183 4.744864 -0.7261263 -1.397751 -3.9156232 -3.788577 -5.770899 -2.7866788 3.3149493 6.3525934 6.924653 -4.9083953 -1.4829687 8.7935705 1.3010633 -0.39525452 11.783889 -0.85019207 -11.645123 5.2307386 -2.4294286 -8.196388 -7.485528 -0.012342855 -8.170991 1.8560022 -0.17197171 12.933384 -0.15545583 -5.8607 2.8175... |
11,535,056 | N-Boc-D-4-HO-3,5-Cl2-PhGly-D-4-HO-3,5-I2-PhGly-OMe is a dipeptide comprising of phenylglycine derived residues linked by peptide bonds. It is a dipeptide, a dichlorobenzene, an organoiodine compound, a methyl ester, a carbamate ester and a polyphenol. | -2.3487625 1.8749633 -0.3088575 -10.9344425 -2.9669826 -10.586308 -4.914171 2.2442625 -2.9295368 -0.32469428 12.468262 -8.061113 0.8398652 5.900137 4.711915 -1.4753728 8.108683 -0.76299274 -16.72483 9.478905 -9.1245 -10.067304 1.0419955 -9.422006 -1.2976927 -2.3972592 3.2718844 11.247759 -2.8792229 -5.370656 0.70603526... |
16,205,318 | Sulfinoacetaldehyde is an organosulfinic acid that is methanesulfinic acid in which one of the methyl hydrogens has been replaced by a formyl group. It is an organosulfinic acid and an alpha-CH2-containing aldehyde. It is a conjugate acid of a 2-sulfinoacetaldehyde(1-). | -1.3509281 1.3869894 -0.5694217 0.7374944 0.07340473 -1.2242539 -0.0069282744 0.96603096 -1.9631474 2.5878859 2.169679 -2.0118961 0.69029844 1.6274819 0.35189843 -0.9630488 1.2807086 0.03622338 -3.654489 1.2951586 -1.7672131 -0.39140564 -1.265276 -1.5559707 -1.3218843 1.5395899 -0.15577954 1.5737219 -1.1577036 -1.01774... |
25,201,006 | Benzyl cetraxate(1+) is the conjugate acid of benzyl cetraxate; major species at pH 7.3. It is a conjugate acid of a benzyl cetraxate. | 1.686657 7.171513 0.6082277 -6.436021 0.87271816 -8.256603 -8.6990385 4.3162794 -4.1763706 4.806679 5.1982493 -4.8983226 1.2985195 4.7735014 0.91983193 -2.592845 4.679694 1.743393 -7.5158925 5.0599055 -7.2338715 -1.7804942 -4.7142315 -9.21575 -2.4394374 -0.035969526 0.6993134 12.002702 -4.1124854 -4.5054197 -0.8569141 ... |
46,878,373 | (6S)-6-hydroxyhyoscyaminium is conjugate acid of (6S)-6-hydroxyhyoscyamine arising from protonation of the bridging tertiary amino function. It is a conjugate acid of a (6S)-6-hydroxyhyoscyamine. | 3.246666 7.6735177 1.1348857 -3.5285132 -1.9795488 -7.5611973 -6.9722342 0.74446744 -1.1768605 4.4430327 3.9601326 -2.1899452 -0.7504186 5.187077 1.2708542 2.177456 4.2203765 -0.38865095 -7.9067497 6.9149384 -4.094301 -2.9101975 -4.1508493 -4.403011 -3.7267404 -1.4059428 0.38176447 7.8111796 -1.1171372 -3.288711 0.2724... |
25,053,218 | Cladoniamide F is an organic heteropentacyclic compound that is cladoniamide G in which the chlorine attached to the methoxy-bearing indole moiety is replaced by a hydrogen. It has been isolated from the culture broth of Streptomyces uncialis. It is a cladoniamide, an organic heteropentacyclic compound, an organochlori... | -3.7330377 6.0516896 -3.765105 -2.3290253 -0.20060813 -6.7317877 -8.343744 2.0399723 -1.6420867 0.04662162 8.190183 -7.398508 1.5837272 11.682895 4.407104 -2.083845 6.299118 0.70445776 -14.133224 7.473113 -5.2402735 -4.2431455 -0.7950926 -5.98733 -1.4247547 -2.9728374 -0.7394484 9.123195 -3.1271055 -6.8006935 -1.939215... |
26,077 | Beryllium sulfate is a metal sulfate in which the metal is beryllium (in the +2 oxidation state) and the ratio of beryllium to sulfate is 1:1. It has a role as an allergen. It contains a beryllium(2+). | -0.06460367 -0.06753637 -0.31687507 0.016211122 -0.49895597 -3.0045173 -0.5891342 1.381371 0.3030839 1.5817419 3.2735095 -1.5957972 -1.2786784 0.6207328 1.7570856 -2.8063989 -1.3805822 -0.7793654 -2.9822154 1.3228188 -3.4981828 -1.1710929 -0.7931063 -0.79336166 -0.39578137 -0.91911674 -0.023743838 0.32156548 -2.6750789... |
70,684 | 3-bromopyruvic acid is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is replaced by bromine. Synthetic brominated derivative and structural analog of pyruvic acid. Highly reactive alkylating agent. Anti-cancer drug It has a role as an alkylating agent and an antineoplastic agent.... | -0.38609186 0.57557565 -0.11587225 -0.76773363 -1.531233 -2.2854915 0.32951698 1.6179681 -1.1631734 1.6811831 -0.27041906 -1.752157 0.43455178 -1.140236 -0.5554117 -0.98246264 1.0531594 0.15378709 -2.6683824 0.7843389 -1.3453195 -2.03361 -0.56698126 -2.9124565 -0.91003966 0.5494685 0.7495899 2.0177531 -0.8447043 -2.020... |
5,289,038 | 6-hydro-beta-NADP is an NADP obtained by formal reduction of the 1,6-position in the pyridine ring of beta-NADP. It is a NADP and a NAD(P)H. It is a conjugate acid of a 6-hydro-beta-NADP(4-). | 5.699407 22.213547 0.27930504 -0.19452888 6.622841 -28.829037 -6.054572 13.519276 13.675175 11.755741 8.680199 -15.7071295 -6.5340757 16.43807 7.391331 -4.9878845 7.678976 -3.2194383 -33.737934 16.184113 -14.000296 -15.804476 -23.29835 -6.1092935 -14.325715 1.9373783 -3.3645408 12.670919 -1.3316236 -12.939262 2.3596978... |
126,559,185 | 6-de(cyclopropylamino)-6-(3-isopropoxyazetidin-1-yl)abacavir is a 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by a 3-isopropoxyazetidin-1-yl group. One of a series of synthesised abacavir analogues with antiviral activity found to ... | 2.3663135 8.1179695 -1.6870313 -3.3477128 0.6691293 -8.627721 -10.461849 3.975442 2.19138 5.659633 5.0293026 -9.479317 -2.6032698 11.844947 2.4700687 -0.66358435 3.7424483 -1.034735 -13.838724 6.940072 -8.652731 -3.2250204 -8.902116 -5.58928 -6.97069 -0.675968 -1.9186989 8.855247 0.07255405 -4.935331 4.0819125 1.259152... |
52,936,986 | Bunodosine 391 is a N-acylamino acid that is L-histidine acylated at the nitrogen atom of the amino group by a (6-bromo-1H-indol-3-yl)acetyl residue. Isolated from the venom of the sea anemone Bunodosoma cangicum, it exhibits analgesic activity. It has a role as an analgesic and a marine metabolite. It is a member of i... | -5.24302 3.3805082 -1.0814086 -3.6490834 2.5931284 -8.252431 -4.2990103 5.0886955 -2.9115188 0.27388033 1.9013354 -5.9470854 3.6470747 6.211475 4.1629896 -1.1066121 1.5150001 2.7585971 -11.044003 5.526066 -8.034735 -3.494652 -1.2725675 -7.699336 -0.71221304 1.1441816 -0.6301657 6.2216063 -4.3287663 -4.580701 -1.9071558... |
11,770,512 | 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid is a dioxo monocarboxylic acid that consists of hydrindane bearing two oxo substituents at positions 1 and 5, a methyl substituent at position 7a and a 2-carboxyethyl substituent at position 4 (3aS,4S,7aS-diastereomer). It has a role as a bacterial metabolite. It is ... | 1.840489 3.832328 -3.3182135 -0.67247736 -2.5844498 -2.4944124 -2.4998767 0.15241812 0.6432769 3.1733496 3.280009 -4.7459335 -0.8083887 6.3373523 -0.39400995 -1.0490313 6.6394496 0.17525223 -5.9182315 3.4864025 -3.073827 -5.3436503 -3.8770335 -1.4907441 -3.1410234 1.6653395 -0.13472794 8.500594 -0.66373545 -4.4251375 -... |
9,548,566 | 2-methylpropanal O-methyloxime is an oxime O-ether that is 2-methylpropan-1-imine substituted by a methoxy group at the nitrogen atom. It derives from a 2-methylpropanal oxime. | -0.48321357 0.45208624 -1.5242966 -1.0953892 -2.1534078 -0.76242495 -1.2514952 -1.5184195 -1.7930552 1.3086704 2.4244425 -3.0755076 1.085268 2.4037313 0.61464363 -0.34181103 0.41883838 -1.3158811 -3.9792585 2.0380726 -1.2971379 -0.19102223 -0.3575659 -1.2481029 -2.6732385 -1.2129312 -0.36020958 3.3307 -1.303362 -1.7899... |
71,296,215 | N-decanoylsphingosine 1-phosphate is a ceramide 1-phosphate that is the N-decanoyl derivative of sphingosine. It derives from a sphingosine and a decanoic acid. It is a conjugate acid of a N-decanoylsphingosine 1-phosphate(2-). | 4.4996367 10.410818 2.8127816 -9.767007 2.8741074 -9.579208 -3.9434867 8.516571 -7.5649395 5.6416554 10.770769 -10.715595 1.7402259 -2.3430128 -1.2390026 -5.528795 -0.322662 6.8733153 -16.092468 2.049991 -9.436031 -7.653197 -2.3592267 -16.127684 -6.152652 9.915695 1.8635881 11.295151 -8.204344 -8.393784 1.6083566 -6.22... |
122,706,207 | Beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-D-Glcp(1-) is a carbohydrate acid anion that results from the deprotonation of the carboxylic acid group of beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-D-Glcp. The major species at pH 7.3. It is a conjugate base of a beta-D-Delt... | -2.9233074 11.421675 4.497268 -0.61193234 -0.6434939 -29.528118 1.5792432 -0.3551878 18.293089 6.750418 -2.030346 -7.120631 -14.541116 13.465902 8.490798 -4.0030346 8.196114 -11.903274 -35.07418 17.320242 -9.866247 -23.006 -15.665489 -7.1563396 -13.506555 4.1349463 2.980145 9.004126 2.7837448 -8.721919 2.8096395 -3.840... |
442,805 | Lotisoflavan is a hydroxyisoflavan that is isoflavan substituted by hydroxy groups at positions 2' and 4' and methoxy groups at positions 5 and 7 respectively. It has a role as a plant metabolite. It is a methoxyisoflavan and a member of hydroxyisoflavans. It derives from an isoflavan. | -1.9634845 2.70885 -1.4335836 -2.4077234 0.07396124 -7.29215 -6.3316007 0.07586026 -1.4324346 1.8961983 8.006646 -7.798644 0.8864076 13.242779 6.8547816 1.1250039 5.655888 0.6132343 -10.957319 7.001545 -2.3666341 -4.302573 -0.3447229 -6.097275 -0.49557889 -0.3052225 -2.0154364 10.177474 -1.2343183 -1.0764335 3.1615496 ... |
90,488,788 | Calpastatin peptide Ac 184-210 is a 27-membered polypeptide comprising the sequence Ac-Asp-Pro-Met-Ser-Ser-Thr-Tyr-Ile-Glu-Glu-Leu-Gly-Lys-Arg-Glu-Val-Thr-Ile-Pro-Pro-Lys-Tyr-Arg-Glu-Leu-Leu-Ala-NH2. An acetylated synthetic peptide from human calpastatin that strongly inhibits both calpains I and II but not papain (a c... | 2.5748818 42.941772 5.14072 -85.83345 -4.4118886 -86.053535 -19.466797 29.839527 -44.893353 14.097264 45.186718 -72.8493 1.4190749 -24.524475 -12.432495 -39.649704 1.5831604 -10.326452 -61.84058 38.358654 -72.65716 -43.18228 -35.522022 -71.120964 -31.97506 21.60529 51.9867 51.47611 -38.35276 -61.373226 8.992482 -35.396... |
101,058,964 | Cohibin C is a member of the class of cohibins in which the long-chain dihydroxyalkyl group at position 3 is specified as 15,16-dihydroxydotriacont-19-en-1-yl. NB The absolute configuration of the stereocentre at position 5 on the furanone ring is known to be S, but only the relative configuration of the diol moiety ha... | 2.2200706 7.46405 1.0568944 -10.832952 1.2039552 -8.131096 -6.716948 9.776798 -7.2098036 6.849894 7.3611245 -14.944301 2.008399 1.9424932 -1.4979678 -6.782411 -0.80055857 8.552547 -17.288548 0.3927671 -9.009306 -8.397731 -2.30179 -19.926363 -5.0963993 13.0858755 1.3364096 15.205349 -8.9843 -9.781118 2.6754467 -8.502714... |
79,686 | 10-oxocapric acid is a capric acid derivative carrying an oxo group at position 10. It is an oxo monocarboxylic acid, an aldehydic acid, a medium-chain fatty acid and an omega-oxo fatty acid. It derives from a decanoic acid. It is a conjugate acid of a 10-oxocaprate. | 0.03277144 2.1543846 -0.38870272 -2.795102 -0.3667628 -3.0288787 -0.5966394 3.6225388 -2.8072588 2.6459093 2.2920277 -3.9546244 0.8523143 -0.78757334 -0.7322118 -2.6570606 1.1045238 2.7074614 -5.3303375 0.31673634 -2.1619492 -2.238941 -0.7476466 -6.0391955 -1.5752107 3.4676702 0.8760599 4.9196687 -2.791381 -3.3366306 -... |
443,142 | 4-amino-4-deoxychorismic acid is a dicarboxylic acid comprising chorismic acid having its 4-hydroxy group replaced by an amino group. It derives from a chorismic acid. It is a conjugate acid of a 4-amino-4-deoxychorismate(1-). | 0.7261114 4.800958 -2.851926 -0.22501197 -3.1663833 -5.525658 -3.6142764 1.9373595 -0.20898211 5.935167 -0.9444284 -2.413276 0.95124966 2.558837 2.0822258 -0.98442864 3.1600466 -1.536273 -6.3032837 4.9031515 -3.152433 -6.9951563 -3.7646685 -3.8117673 -2.6803074 0.18878777 0.2443553 4.333062 -0.59988284 -4.050095 -1.226... |
86,290,211 | 1,2,2'-trilinoleoyl-,1'-monolysocardiolipin is a 1-monolysocardiolipin in which the remaining phosphatidyl acyl groups at positions 1, 2 and 2' are specified as linoleoyl. It derives from a linoleic acid. It is a conjugate acid of a 1,2,2'-trilinoleoyl-1'-monolysocardiolipin(2-). | 11.361416 27.251366 8.892494 -19.296415 1.8584335 -21.407934 -12.549734 14.055318 -15.671857 16.318533 29.554726 -19.657234 8.905762 -2.4608264 -0.006572172 -11.00055 8.005537 19.715475 -36.6303 5.9478188 -12.666895 -8.984151 -0.7489899 -32.906834 -15.806686 16.767775 2.0520728 32.739468 -18.447302 -20.098753 1.7724147... |
44,224,039 | Docosaprenyl diphosphate is a polyprenol diphosphate compound having twenty-two prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite. | 4.608387 15.348007 -10.890135 -43.020634 -18.802368 -13.654666 -15.554373 24.786755 -18.671368 38.41649 32.313652 -25.148468 32.706837 14.987026 17.689114 -35.312443 22.792755 6.5520735 -59.55101 -29.17706 2.3659968 -25.300634 -21.540033 -45.657066 -20.329062 -3.2229075 14.206202 79.149635 -26.153044 -31.930708 -8.9867... |
11,503,234 | 5-O-desmethyldonepezil is a member of the class of piperidines that is donepezil in which the 5-methoxy group has been demethylated to the corresponding hydroxy derivative. It is metabolite of donepezil, a drug used in the treatment of dementia. It has a role as a drug metabolite. It is a member of piperidines, a cycli... | 0.99079764 6.3220797 -2.3622346 -3.5627432 -0.63199776 -5.3834615 -9.746707 2.0538158 -3.7951086 3.7919714 6.5911446 -7.444627 -0.69119215 11.910213 3.029515 -0.7136321 7.493537 2.085414 -8.510646 6.521406 -5.131061 -0.5892014 -4.6572747 -7.8444066 -0.6509517 0.20370835 -0.99532276 12.544133 -3.410828 -2.3852618 1.1535... |
9,911,508 | Kaempferol 3-O-beta-L-glucopyranoside is a kaempferol O-glucoside that is kaempferol attached to a beta-L-glucopyranosyl moiety at position 3 via a glycosidic linkage. It has a role as a metabolite. It is a beta-L-glucoside, a kaempferol O-glucoside, a monosaccharide derivative, a trihydroxyflavone and a member of flav... | -3.2165053 5.564475 0.31673867 -2.7421722 1.4705865 -17.226185 -4.293465 3.27784 4.8814344 2.10871 6.587434 -11.023323 -4.507802 14.99272 9.271324 -1.5010167 7.5835996 -3.6845703 -21.757767 9.683792 -6.3174973 -12.209548 -4.360534 -8.376677 -1.134765 0.082429245 -0.46281132 9.022975 -2.0282133 -4.0839415 0.06155765 -1.... |
11,248 | Ferrous carbonate is a carbonate salt in which the counter-ion is iron in the +2 oxidation state. It is a carbonate salt, a one-carbon compound, an iron molecular entity and a carbonate mineral. | 0.8143689 0.6148136 0.70511633 -1.3383423 -1.6287503 -1.9895047 0.33630344 1.0764427 -0.027191106 0.8957566 1.3979101 -0.45303184 -0.07485474 -0.57684374 -0.43103772 -1.8379438 -0.7137461 -0.3672097 -0.54544896 0.599353 -1.9377378 -1.9197028 -1.4032085 -1.2013606 -0.67909724 0.1245934 0.8668601 0.8828645 -0.75443614 -1... |
139,036,269 | L-Orn-D-Asp is a dipeptide obtained by formal condensation of the carboxy group of L-ornithine with the amino group of D-aspartic acid. It is a constituent of bacterial peptidoglycan type A4beta. It derives from a L-ornithine and a D-aspartic acid. | -0.6667606 3.2032342 -1.2383348 -4.592628 0.9588683 -6.8197203 -0.12934132 3.8926537 -2.6175237 0.74488604 1.2889192 -6.2779093 -0.83257496 -2.5736063 -2.822381 -2.2255645 -0.8592265 -0.5554696 -7.025454 3.334292 -4.780563 -5.000076 -2.204045 -5.6504474 -1.5222429 2.0873754 1.7133771 2.1006556 -2.951877 -5.31674 0.1107... |
86,289,963 | Neothyonidioside is a triterpene glycoside obtained from the New Zealand and South Australian sea cucumber Australostichopus mollis. It has a role as a marine metabolite and an antifungal agent. It is a lactone, an olefinic compound, an oligosaccharide sulfate, a pentacyclic triterpenoid, a tetrasaccharide derivative a... | 4.403806 14.484701 0.07697946 -4.5782146 -6.952285 -30.861067 -4.923004 -0.7373091 20.904354 16.04479 10.842229 -14.674997 -16.573519 30.3732 13.520914 -4.8947244 25.664398 -12.853053 -47.307816 22.058512 -14.321516 -36.335754 -24.801165 -6.205966 -24.929506 3.2740216 -0.6825484 31.227064 0.6780237 -12.969895 7.3098536... |
71,737,844 | 1-O-(alpha-D-galactosyl)-N-[(15Z)-tetracos-15-enoyl]phytosphingosine is a glycophytoceramide that consists of phytosphingosine having an alpha-D-galactosyl attached at the O-1 position via a glycosidic linkage and a (Z)-tetracos-15-enoyl group attached to the nitrogen. | 3.6700504 12.337982 6.4108787 -15.001412 3.9293377 -18.393803 -6.011173 10.269161 -6.5235596 8.1446295 11.295308 -18.679386 -1.8380806 -2.2044694 -1.0301629 -8.397832 -1.0628617 6.7907915 -28.526043 3.6082547 -13.800489 -14.1675005 -4.127468 -27.482864 -9.287473 17.142656 3.0484266 17.637798 -10.443409 -14.402514 3.654... |
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