CIDs int64 1 147M | ChEBI descriptions stringlengths 88 1.46k | Mol2Vec Embedding stringlengths 3k 3.61k |
|---|---|---|
71,464,684 | Glu-Glu-Gln-Trp is a pentapeptide composed of two L-glutamic acid units, L-glutamine and L-tryptophan joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid and a L-tryptophan. | -3.166074 8.150504 -1.5371888 -11.715033 0.39339098 -15.888839 -2.8845232 7.9331164 -6.8839726 1.8713301 5.079524 -12.514472 1.4738958 -2.0552523 -1.1820543 -8.764277 1.6759824 -0.18569815 -14.185627 8.314203 -11.170591 -8.680503 -4.2909493 -12.327695 -3.539089 3.465624 6.15583 7.4629025 -7.9325647 -12.678172 -3.584383... |
46,926,172 | S-[(2E,6E)-farnesyl]-L-cysteine zwitterion is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of S-[(2E,6E)]-farnesyl-L-cysteine; major species at pH 7.3. It is an amino acid zwitterion and a S-polyprenyl-L-cysteine zwitterion. It is a tautomer of a S-[(2E,6E)-farnesyl]-L-... | -0.13026878 1.8316197 0.62633175 -7.3773074 -3.6925294 -4.6909237 -2.2662127 3.335266 -3.6262088 6.7582073 7.0505724 -5.195664 4.7143016 0.4877929 1.764494 -5.8833423 -0.16942367 -0.08020358 -8.596027 -3.634342 -2.3570008 -5.336101 -6.2726636 -9.335045 -2.3047407 1.2398174 3.4616032 11.498271 -3.5466502 -6.2706275 -2.4... |
46,832,204 | Quercetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-beta-D-glucoside] is a carboxylic ester resulting from the formal condensation of caffeic acid with the hydroxy group at position 6 of the terminal glucose residue of quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside. It is a tetrahydroxyflavone and a carboxylic ... | -2.9141755 11.249578 1.5961522 -5.890806 1.7322628 -30.280447 -6.150728 5.0516543 8.995745 5.128973 14.067813 -17.678082 -4.7267485 22.508072 16.150793 -2.4515371 13.109194 -5.5394893 -38.34838 17.499134 -10.459106 -21.129213 -7.224447 -14.675505 -5.301049 0.43614107 2.7672873 18.438128 -3.8349266 -7.915129 0.31295195 ... |
12,838,315 | 4-pregnen-3beta,20alpha-diol is a C21-steroid in which a pregnane skeleton carries a beta-hydroxy group at position 3, an alpha-hydroxy group at position 20 and a double bond between positions 4 and 5. It is a C21-steroid, a 3beta-hydroxy steroid and a 20-hydroxy steroid. It derives from a progesterone. | 5.4600577 5.040959 -2.2449214 -1.7012334 -4.0980515 -5.910511 -5.9283743 -2.040248 1.7017447 8.031872 5.5303965 -5.7126145 -1.4716842 10.710754 2.203452 1.5771908 8.100132 -2.6745393 -8.515177 7.235567 -7.7517376 -8.161919 -8.542198 -0.8261337 -8.941109 2.8768473 0.26344386 14.404558 -0.06487719 -5.2625947 1.8952256 2.... |
5,249,997 | Methioninium is a sulfur-containing amino-acid anion that is the conjugate acid of methionine, arising from protonation of the amino group. It is a conjugate acid of a methionine. | -0.54314 0.97979724 1.0392929 -1.6425811 0.83629435 -3.936988 -0.60471886 0.6118611 -1.9022421 1.8754578 2.4996898 -3.8588936 0.10987799 -0.033792138 -2.3931265e-05 -0.40708986 -1.0650836 -0.9450418 -3.2294807 1.6844614 -3.6982584 -2.5692704 -2.751792 -4.5217547 -0.6639183 2.8874087 0.8152386 2.6846073 -1.3329272 -3.10... |
4,030 | Mebendazole is a carbamate ester that is methyl 1H-benzimidazol-2-ylcarbamate substituted by a benzoyl group at position 5. It has a role as an antinematodal drug, a tubulin modulator and a microtubule-destabilising agent. It is a member of benzimidazoles, a carbamate ester and an aromatic ketone. It derives from a hyd... | -1.539321 6.3578105 -2.1456761 -4.2750597 0.9360963 -7.8604026 -5.8618765 2.8144405 -3.9047918 1.6875898 5.881393 -5.4817348 2.382285 5.766315 3.3767548 -2.9515584 2.9937677 1.2501305 -7.8336062 5.62321 -4.1561527 -0.90988743 0.94613314 -6.6848583 -0.84540117 -2.616424 -0.12915435 6.254822 -2.417213 -5.346219 -2.036827... |
123,966 | Maltotetraose is a maltotetraose tetrasaccharide in which the glucose residue at the reducing end is in the aldehydo open-chain form. It has a role as an antibacterial agent and an Escherichia coli metabolite. | -4.159089 15.042536 6.9363523 -2.8702455 -2.2559612 -31.204416 -0.5020948 0.22233623 12.925371 5.1757264 2.8602645 -10.990346 -14.320577 13.133626 6.2927823 -3.5272152 6.4924617 -10.660711 -39.030567 17.163265 -11.503165 -20.439701 -14.561059 -8.569347 -15.045573 4.648096 3.8467953 10.428004 1.0898695 -9.77542 4.154709... |
800 | Indol-3-ylacetaldehyde is an indoleacetaldehyde that is acetaldehyde in which one of the methyl hydrogens are replaced by a indol-3-yl group. It is an intermediate metabolite in the metabolism of tryptophan. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, a bacterial metabolite and a mouse m... | -2.3339963 3.1149619 -1.4830141 0.39393824 0.79494566 -4.114439 -3.4499545 1.8522766 -3.3144739 1.8426387 2.7236896 -2.1177158 2.1133423 4.947355 3.0500846 -1.24778 2.8865004 2.0059402 -5.7951136 2.643052 -2.358677 -0.9930675 -0.1071589 -3.046605 -0.5737743 -1.0393109 -0.26733172 4.708552 -1.7892082 -1.8037755 -2.40323... |
11,569,021 | Marianine is a tetracyclic triterpenoid that is lanost-8-ene substituted by hydroxy groups at positions 3 and 25, a methylidene group at position 24 and an oxo group at position 7. Isolated from the whole plant of Silybum marianum, it exhibits inhibitory activity against chymotrypsin. It has a role as a metabolite and ... | 6.3613963 4.603618 -2.6387126 -3.708908 -9.918897 -3.3442643 -3.2825623 -0.14850307 1.4308565 11.616425 9.815616 -9.661468 -1.3659589 14.940196 2.9288871 -1.5015463 17.151459 -3.7991102 -10.683921 3.9960907 -7.386386 -13.192134 -7.802146 -2.9360468 -11.151704 2.4249296 1.4510921 20.944649 -2.136938 -7.643662 1.4012954 ... |
86,289,305 | 2'-O-methyllicodione(1-) is a phenolate anion that is the conjugate base of 2'-O-methyllicodione, obtained by deprotonation of the phenolic hydroxy group at position 4; major species at pH 7.3. It is a conjugate base of a 2'-O-methyllicodione. | -2.2371833 3.7099915 -1.0239017 -4.00439 0.64212084 -9.137861 -5.4613113 3.610166 -3.2916229 2.6100855 6.1492734 -7.8478107 1.6363745 5.92621 4.1051745 -1.8815501 3.0793028 1.6125802 -9.089179 4.2144203 -3.3245544 -4.5857687 1.0201598 -8.298621 1.6706349 -0.30095947 -0.44057626 7.944258 -2.7617958 -4.4704876 -1.136957 ... |
102,571,790 | 20-oxoleukotriene B4(1-) is a leukotriene anion that is the conjugate base of 20-oxoleukotriene B4 arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an omega-oxo fatty acid anion, a leukotriene anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 20-oxoleuk... | 5.2591786 10.62091 0.96467805 -7.0419497 -3.6678822 -8.240451 -6.3324804 5.1346025 -9.23957 7.815781 10.465397 -6.6477423 4.397563 3.7376556 1.8127561 -5.7929034 5.704625 5.2098713 -14.71067 4.421714 -4.7305064 -6.1094656 -3.0439885 -9.926409 -7.507575 5.897988 7.180771 13.05882 -5.873505 -7.4507346 -1.7979132 -5.11077... |
6,857,665 | Thiofulminic acid is a nitrile sulfide, a hydracid and a one-carbon compound. It is a conjugate acid of a thiofulminate. It is a tautomer of an isothiofulminic acid. | -0.2031624 -0.08073798 -0.37126902 1.2841984 -1.4402436 1.0934633 0.8311149 -0.527079 -0.8015734 1.1808597 1.1520562 -0.28724054 1.5869348 -0.73839563 0.59989774 -0.97660303 -0.5784768 -0.57571304 -1.0979192 1.3481135 -0.7891823 0.8682992 -1.2104781 -0.1615257 -0.97989047 0.32492048 -1.096324 0.0699071 0.23715718 -1.66... |
70,678,746 | Surugapyrrole A is a pyrrolecarboxamide obtained by the formal condensation of 1-hydroxy-4-methyl-1H-pyrrole-2-carboxylic acid with the amino group of 3-aminopropanoic acid. It is isolated from the culture broth of Streptomyces sp.USF-6280 and exhibits DPPH radical scavenging activity. It has a role as a metabolite and... | -0.4407694 3.0868974 -1.9361267 -3.5597184 -0.3657323 -3.2452168 -2.0854704 4.1612477 -0.8137446 2.0268972 2.756385 -4.6782227 1.1665524 2.1474485 0.95519894 -2.7495613 3.18505 -0.3054729 -5.7696543 3.5590842 -2.8258324 -3.2970273 -2.2412379 -5.3161855 -0.32209247 0.9954891 2.6140063 4.0144873 -3.287609 -5.029133 -0.63... |
3,876,660 | Donepezil (1+) is a piperidinium ion resulting from the protonation of amino group of donepezil. It is a conjugate acid of a donepezil. | 1.312382 6.316238 -0.9571842 -2.823736 -0.90451187 -5.458693 -10.741979 -0.60570484 -3.8197336 3.460194 7.7285438 -6.984724 0.6797017 12.286412 4.006821 -0.20222655 6.9199753 2.1173124 -7.8535733 7.529664 -3.999073 0.034948528 -3.8038225 -7.7574253 -1.9340669 -0.3280893 -2.2122564 13.191811 -2.8982308 -2.0558288 2.4785... |
54,748,215 | 5,12-dihydroxanthommatin(1-) is conjugate base of 5,12-dihydroxanthommatin having anionic carboxy groups and a protonated primary amino group. It is a conjugate base of a 5,12-dihydroxanthommatin. | -2.8280485 6.6004486 -2.6838741 -2.8453727 -1.9467784 -12.789517 -5.5756345 5.640182 -0.099321276 0.057052292 6.088262 -11.331371 -0.2825281 8.127171 3.042442 -3.0412755 1.5282655 2.7638617 -12.142995 5.223687 -8.575364 -7.9736934 -1.4447564 -9.24978 -0.110786095 0.7513649 0.048173934 7.1121235 -3.290258 -7.149172 -1.9... |
5,280,803 | Malonylapiin is a glycosyloxyflavone that is the 6''-malanoate ester of apiin. It has a role as a plant metabolite. It is a glycosyloxyflavone, a dihydroxyflavone, a malonate ester and a disaccharide derivative. It derives from an apiin. | -1.438869 10.86392 2.1715336 -6.0503182 -0.93371445 -22.052624 -6.6000347 4.7269187 6.437916 4.4094534 8.8522835 -12.23534 -4.765033 15.520288 9.487088 -3.3015745 10.66867 -2.911424 -28.890839 12.692023 -7.70907 -16.284222 -7.336085 -10.505406 -5.4453406 0.9936028 -1.4953537 13.5197735 -3.8700137 -8.078661 0.7544754 -3... |
185,698 | Alpha-D-mannose is d-Mannopyranose having alpha-configuration at the anomeric centre. It has a role as an epitope. It is an enantiomer of an alpha-L-mannose. | -1.0749191 3.2497191 2.1157033 0.10467835 0.15814996 -9.230365 0.8380201 -0.67466307 5.578649 1.9066594 -0.83637893 -3.0102477 -4.3322153 3.7181056 1.8834165 -0.56519186 2.4319036 -3.6946332 -10.711149 4.6663094 -2.2180085 -6.6170683 -4.6568875 -2.2949963 -3.826021 1.2742981 0.8767704 2.1464648 0.91598845 -2.339792 0.8... |
86,290,071 | 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate)(5-) is a 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate(5-) in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as hexadecanoyl (palmitoyl). It is a conjugate base of a 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-i... | 9.818748 19.035833 7.5322695 -12.632659 4.1891794 -23.753397 -3.3498516 15.256888 -0.39606026 9.078748 15.317187 -16.300018 -3.921724 -0.29877618 -1.857779 -10.3815565 0.0077313334 7.4347687 -28.855368 6.4997597 -18.946974 -15.687972 -7.700282 -23.196875 -14.018521 13.903257 0.9550701 18.093142 -11.874286 -13.015521 -0... |
148,724 | 5,6,7-trimethoxycoumarin is a member of the class of coumarins that is coumarin substituted by methoxy groups at positions 5, 6 and 7. It has a role as an antibacterial agent and a metabolite. It is an aromatic ether and a member of coumarins. It derives from a coumarin. | -3.502261 1.299144 -0.7425368 -0.351123 -0.9320475 -4.8972273 -5.01938 -0.5877062 0.2693984 0.5842848 7.7117376 -7.265764 -0.68127954 12.340126 5.1567354 -0.87267566 3.86132 -0.00059744716 -9.928236 5.9556475 -1.4897506 -2.8368561 1.2726656 -3.3061337 -1.217021 -1.2446318 -2.362753 7.379633 -1.1831595 -1.653476 2.13654... |
113,125 | Sirius scarlet GG (acid form) is an arenesulfonic acid that is 2-methoxybenzenesulfonic acid substituted at position 5 by a (4-amino-5-methoxy-2-methylphenyl)diazenyl group. The sodium salt is the histological dye 'Sirius scarlet GG'. It has a role as a histological dye and a fluorochrome. It is a member of azobenzenes... | -3.7483015 3.1883469 -5.7785473 -0.9326967 0.5596559 -8.85755 -9.2549 -0.7725989 -2.7435577 5.097112 9.781955 -12.938232 0.60893095 12.604782 8.130793 -0.78458834 4.4894876 -2.0634198 -16.65104 7.1680536 -4.1959496 -2.7555773 2.8701057 -5.0483828 -0.23890555 -1.6527224 -2.6293082 8.488482 -5.004894 -6.1032095 -0.469980... |
13,122,862 | 14(R),15(S)-DiHETE is a DiHETE that is (5Z,8Z,10E,12E)-icosatetraenoic acid carrying two hydroxy substituents at positions 14 and 15 (the 14R,15S-stereoisomer). It has a role as a human xenobiotic metabolite. It is a conjugate acid of a 14(R),15(S)-DiHETE(1-). | 4.8255553 8.897494 1.2145495 -6.9321566 -2.2687106 -7.419771 -6.5908017 3.9788587 -9.190027 6.1899033 10.897627 -7.893242 4.089262 2.6995425 1.8392406 -5.1323953 4.5670967 4.225745 -14.410375 3.6243792 -3.5468411 -5.3362646 -1.1080873 -9.61173 -5.7626123 4.324346 4.9740424 10.386031 -5.7865434 -7.996974 -0.16275944 -4.... |
119,058,217 | (+)-DCA-CC(2-) is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of (+)-DCA-CC; major species at pH 7.3. It is a conjugate base of a (+)-DCA-CC. It is an enantiomer of a (-)-DCA-CC(2-). | -0.8952974 4.766932 0.3586261 -3.4335914 -2.2752154 -11.401528 -6.3878145 0.6420651 -2.3486185 3.8002212 12.085558 -9.158245 2.5280485 9.781827 6.3663235 -1.5169735 4.234966 0.43344533 -11.490676 7.6653113 -4.7182817 -5.7077003 -0.34127343 -8.984616 -2.722433 1.660742 2.2869463 12.872906 -2.6804388 -3.4469836 1.0752769... |
86,289,653 | 1-oleoyl-2-palmitoyl-sn-glycero-3-phosphoethanolamine zwitterion is a phosphatidylethanolamine 34:1 obtained by transfer of a proton from the amino to the phosphate group of 1-oleoyl-2-palmitoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a tautomer of a 1-oleoyl-2-palmitoyl-sn-glycero-3-phosphoeth... | 6.689553 11.6857195 5.9912877 -13.0939865 4.4504185 -10.647539 -6.0578837 12.044477 -7.9866323 8.013612 14.207083 -13.239502 3.4931056 -5.7303133 -2.8471706 -9.047134 -1.3805381 12.146361 -18.105669 -0.55504936 -11.108024 -6.393114 -1.173064 -22.632734 -7.021666 13.047091 0.20770973 17.411592 -12.370157 -11.216613 1.08... |
122,706,041 | Flavuxanthin is a C50 carotenoid that is an intermediate in the biosyntheses of decaprenoxanthin by Corynebacterium glutamicum and gamma-cyclic sarcinaxanthin by Micrococcus luteus. It has a role as a bacterial metabolite. It is a C50 carotenoid, a primary allylic alcohol and a diol. | 11.03324 12.007938 2.6880798 -20.130186 -14.031274 -15.284943 -15.154935 4.2967014 -18.370768 23.68789 27.885279 -14.734717 18.435528 8.826693 10.256467 -15.729754 16.188334 -1.6757215 -27.177845 0.49864018 -1.8221247 -15.067329 -11.26187 -20.993198 -18.520695 -0.05513026 19.09566 38.502514 -9.024237 -16.81554 -5.90757... |
86,289,822 | Bhas#26 is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#26 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascar... | 0.7664369 4.2711024 0.3368551 -5.746788 0.02404666 -9.846136 -0.71808875 4.1110544 0.09066346 3.0775695 2.0748363 -8.464135 -3.9196963 2.3241253 -0.18106574 -0.96824896 0.83109415 -0.42025164 -15.377684 4.855857 -7.8449025 -9.633124 -3.2080183 -10.235629 -5.3879137 4.968836 1.2157284 10.053576 -2.83919 -5.493206 2.1158... |
135,430,861 | 5,10-methylenetetrahydrofolate polyglutamate macromolecule is an ionic macromolecule consisting of (6R)-5,10-methylenetetrahydrofolate(2-) with an arbitrary number of glutamate residues attached as a polypeptide to the single existent one. It derives from a (6R)-5,10-methylenetetrahydrofolate(2-). | 0.82286704 8.73428 -3.612063 -4.302039 -1.7777702 -10.287957 -7.4201956 6.7859836 -1.8331097 2.2955163 6.7881145 -10.207487 -0.5336138 7.2342987 -2.6270921 -3.243394 3.2165132 2.8656914 -10.808804 6.179461 -10.774853 -4.0425587 -7.270092 -10.024311 -3.576019 0.14166638 2.0058358 7.7156305 -3.3762395 -7.1247587 -1.20408... |
439,208 | Hydroxidodioxidosulfidosulfate(1-) is a thiosulfate(1-). It has a role as a human metabolite. It is a conjugate base of a sulfurothioic S-acid. It is a tautomer of a trioxidosulfanidosulfate(1-). | -0.2684332 0.6714053 -0.28865653 0.3004212 0.014568076 -2.4788363 0.07342979 0.9382491 0.29869175 1.3442736 2.7647638 -1.6785879 -0.5605642 0.6444245 1.7708719 -1.9260116 -0.6906983 -0.7925298 -3.0124867 2.1684847 -2.7433019 -0.69015783 -1.3158721 -0.8883537 -0.40876654 -0.44846025 -0.040195063 0.35345352 -1.8307511 -0... |
70,698,079 | 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone-3-O-(3'-O-acetyl)-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside is a disaccharide derivative that is 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone attached to a (3'-O-acetyl)-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl residue at position 3 via a glycosidic l... | -3.2048264 9.468528 -0.6913729 -3.3826041 -1.812323 -20.793652 -2.3995526 1.6651278 10.521033 2.6207585 5.521768 -10.295322 -6.179957 17.349707 9.144574 -3.0900655 10.15263 -4.2125654 -29.555918 11.172882 -5.8602552 -17.38982 -6.156201 -8.481832 -6.2584987 -0.050593235 0.14307393 13.693572 -1.1393342 -8.164035 1.271557... |
65,065 | N-acetyl-L-aspartic acid is an N-acyl-L-aspartic acid in which the acyl group is specified as acetyl. It has a role as a nutraceutical, an antioxidant, a human metabolite, a mouse metabolite and a rat metabolite. It is a N-acetyl-L-amino acid and a N-acyl-L-aspartic acid. It is a conjugate acid of a N-acetyl-L-aspartat... | -1.5097488 1.9984218 -0.775564 -3.0717242 -1.3455243 -5.093441 1.0028223 1.418457 -0.7983366 0.604793 1.1338254 -3.067013 -0.19352503 -1.4537446 -0.32313302 -1.6571584 0.6428722 -1.1661104 -4.2836103 2.597399 -2.324698 -4.0725136 -1.0971397 -3.3321729 -1.2368624 -0.39582533 2.3311787 2.0366285 -1.3443068 -3.96182 -0.22... |
91,855,568 | Alpha-L-Fucp-(1->3)-beta-D-Galp2Me-(1->4)-beta-D-GlcpNAc is an amino trisaccharide consisting of alpha-L-fucopyranose, 2-O-methyl-beta-D-galactopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is an amino sugar, an amino trisaccharide and a memb... | -4.180618 7.97849 4.1529393 -0.7324113 0.3207701 -23.75618 2.4821434 -2.0682504 14.673305 5.3237987 -0.09800905 -5.7627244 -11.6807 9.961281 6.8704004 -2.5398476 7.225685 -10.844865 -29.547892 14.301499 -7.1883316 -18.569841 -12.946876 -5.440572 -11.34191 2.3659694 2.3022354 8.622986 2.0317512 -7.4654703 3.7549167 -2.2... |
21,889,155 | Hexadec-9-enoate is a long-chain unsaturated fatty acid anion that is the conjugate base of hexadec-9-enoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, an unsaturated fatty acid anion and a hexadecenoate. It is a conjugate base of a hexadec-9-enoic... | 2.7669644 3.0124218 1.7704794 -5.4176955 -0.039414916 -3.1583023 -2.5981345 3.896753 -4.8070426 3.8512285 5.007001 -5.1989775 1.9951352 -1.8903399 -1.3465554 -4.105222 0.31858456 4.155964 -6.293658 -0.49528697 -3.5432673 -2.6330845 -0.2296728 -9.32146 -1.9594035 5.567654 1.1362319 7.169654 -4.015521 -4.9520683 -0.55871... |
117,981 | Bis(2-methylundecan-2-yl) disulfide is an organic disulfide that results from the formal oxidative dimerisation of 2-methylundecane-2-thiol. It has a role as a human metabolite. | 3.7323492 -0.7987673 2.5290034 -4.392264 -1.6271145 0.6059669 -0.18127571 5.180012 -6.2396007 6.5390368 6.882989 -6.270624 3.6468017 0.18622446 -0.5789577 -4.2933846 4.707447 3.5994053 -9.185402 -1.283077 -6.323411 -3.2157238 1.2280736 -14.181273 -4.635272 5.232857 1.5952344 11.952574 -6.650087 -5.232152 0.039053075 -2... |
57,339,269 | 3,4-dihydroxy-5-polyprenylbenzoic acid is benzoic acid substituted with hydroxy groups at C-3 and -4 and with a polyprenyl chain of unspecified length at C-5. It is a conjugate acid of a 3,4-dihydroxy-5-polyprenylbenzoate. | -1.9878743 1.1752936 -2.3051786 -2.9189022 -2.0098271 -4.473974 -2.229865 2.1882653 -0.31925243 2.456277 4.3981366 -4.9289427 1.7590375 5.394991 4.9792542 -0.65920895 4.040804 -0.658093 -8.190388 0.9036013 -1.1063075 -5.2675424 -0.16319026 -5.5894423 0.7657005 -1.7448831 1.0119655 7.24178 -2.4196095 -2.4166887 -0.63354... |
10,935 | Maleimide is a cyclic dicarboximide in which the two carboacyl groups on nitrogen together with the nitogen itself form a 1H-pyrrole-2,5-dione structure. It has a role as an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a dicarboximide and a member of maleimides. It derives from a maleic acid. It d... | -0.33618256 2.7048678 -3.2114682 1.0464039 -1.4099364 -1.1134523 -1.8936477 0.18475741 0.2940498 1.7944531 0.50069696 -1.6556166 0.41174984 3.9195352 0.8883332 -0.5901177 1.4663908 1.1848441 -3.0828514 0.7545929 -1.8248082 -2.1456926 -0.36409461 0.15273544 0.16928528 -0.65850073 -0.7925053 1.5437795 -0.28396627 -2.0341... |
24,778,726 | 1-hexadecanoyl-2-docosanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:0 in which the acyl groups specified at positions 1 and 2 are hexadecanoyl and docosanoyl respectively. It derives from a hexadecanoic acid and a docosanoic acid. | 6.893735 10.186182 4.8258224 -14.038809 8.513149 -11.607363 -5.1216984 13.003657 -9.784933 6.982318 14.601516 -17.255512 3.1937563 -3.450094 -3.3143492 -10.381506 -4.669629 12.173786 -22.717724 -0.72440493 -11.813079 -9.639008 -0.19934082 -25.191366 -8.407312 16.684612 -1.0698519 19.585201 -13.32821 -13.766231 1.341506... |
34,751 | Amygdalin is a disaccharide derivative, a cyanogenic glycoside and a gentiobioside. It has a role as a plant metabolite. It derives from a prunasin. | -3.3154316 8.875004 3.793049 -0.44355068 1.269773 -19.795135 -3.4293094 -1.2598279 7.9689355 3.1969588 0.5481031 -5.5530653 -7.4407725 8.282939 3.917369 -2.48219 4.965653 -5.402521 -25.332405 11.420582 -5.034026 -10.6650305 -8.201852 -7.157163 -8.874733 1.3883915 0.30779183 7.4099283 1.6282939 -7.3724623 1.1931595 -2.0... |
12,305,733 | Alpha-D-Xylp-(1->6)-D-Glcp is a disaccharide that is D-glucopyranose in which the hydroxy group at position 6 has been glycosylated by an alpha-D-xylopyranosyl group. It is a glycoside and a glycosylglucose. It derives from an alpha-D-xylose and a D-glucopyranose. | -0.27772963 5.5328064 2.1144514 0.107063144 -0.085996844 -14.358145 0.4692902 -0.94674736 9.607225 3.1748807 -1.1783117 -3.8827882 -6.9403663 6.5973277 3.2052326 0.6526065 4.612206 -5.5722256 -17.897047 7.985341 -3.922181 -11.566322 -8.051088 -3.6294842 -7.872986 2.1702197 1.0320344 5.024302 2.0856202 -3.6024046 2.3652... |
126,456,488 | 4-O-phosphonato-D-threonate(3-) is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and phosphate OH groups of 4-O-phosphono-D-threonic acid; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a 4-phospho-D-threonic a... | 2.5909505 6.115504 2.4892356 -2.315165 -2.0179436 -7.130458 -1.4374024 3.2974498 0.44267464 2.0954516 5.2290053 -3.52169 -1.1479104 0.7667147 -0.83374655 -2.2604015 -1.6608472 -0.20182762 -5.958693 2.4934905 -6.3206296 -5.543917 -3.9627194 -3.287034 -4.2628403 2.0584204 0.92609566 2.166228 -2.3222148 -4.409657 -1.72137... |
16,755,629 | (2S)-3-methyl-2-((2R,3S)-3-[(methylsulfonyl)amino]-1-{[2-(pyrrolidin-1-ylmethyl)-1,3-oxazol-4-yl]carbonyl}pyrrolidin-2-yl)butanoic acid is an N-acylpyrrolidine resulting from the formal condensation of the pyrrolidine nitrogen of (2R,3S)-2-[(2S)-(2-carboxy)isobutyl-3-(methylsulfonylamino)pyrrolidine with the carboxylic... | 3.382643 6.6171675 -3.3957775 -6.407292 -3.7217965 -5.9524055 -6.19065 4.3638988 -4.452493 3.8425748 7.7105227 -9.263068 -2.5378807 6.024964 -0.07555273 -4.548732 4.966989 -0.59567803 -8.918058 7.0492635 -9.166491 -2.164746 -9.2770405 -7.8661966 -4.997639 -0.76123875 2.3643568 10.054801 -5.3540215 -4.5640335 1.203012 1... |
6,992,310 | Leu-Phe is a dipeptide formed from L-leucine and L-phenylalanine residues. It has a role as a metabolite. It derives from a L-leucine and a L-phenylalanine. | -1.267818 4.210904 -1.1563258 -6.02498 -0.5024292 -7.6542606 -2.9811642 2.7319505 -4.803463 0.90907043 3.84674 -6.8519993 0.37172574 1.4849523 -0.26548612 -2.9617655 -1.0582485 -1.2618058 -7.575894 3.6838503 -6.8536444 -3.0868964 -1.9441367 -5.5155826 -1.6964543 -0.09758535 1.4042877 4.185175 -2.8871243 -5.4064636 -0.0... |
5,230,519 | 2-amino-3-oxo-4-(phosphonooxy)butanoic acid is an alpha-amino acid that consists of 2-amino-3-oxo-4-hydroxybutanoic acid in which the hydrogen of the hydroxy function is substituted by a phospho group. It is an O-phosphoamino acid and a non-proteinogenic alpha-amino acid. It is a conjugate acid of a 2-amino-3-oxo-4-(ph... | 1.002387 5.411024 -0.58736444 -1.1028489 -0.61228615 -6.3877907 0.9058326 3.08325 -0.14380781 2.1100094 3.345188 -4.3608494 -0.070907414 0.23938198 -1.0931718 -1.1081129 1.0120376 -0.051125586 -7.4157815 4.459634 -3.811872 -5.290207 -3.8754692 -2.8035533 -3.5846176 1.1498705 0.27308154 2.724783 -2.275463 -3.2162426 -1.... |
9,395 | Paraoxon is an aryl dialkyl phosphate where both the alkyl groups are ethyl and the aryl group is 4-nitrophenyl. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a mouse metabolite. It is an aryl dialkyl phosphate and an organophosphate insecticide. | 2.9905589 8.425202 1.1227218 -2.588631 2.4050608 -6.166136 -4.6789193 3.2092876 -2.0072298 3.2187133 9.26772 -6.0090065 3.008905 4.6083503 1.3520334 -2.3171606 0.03788185 0.24317217 -8.009051 5.188028 -5.3952665 -3.5356905 -1.1774733 -5.1977696 -4.9643564 -1.2791278 -1.8614937 5.5297866 -3.5947583 -4.572488 -1.6461527 ... |
6,475,569 | Lobohedleolide is a cembrane diterpenoid isolated from Lobophytum hedleyi and Lobophytum. It exhibits anti-HIV-1 activity. It has a role as an anti-HIV-1 agent and a coral metabolite. It is a gamma-lactone, a monocarboxylic acid and a cembrane diterpenoid. | 6.376044 7.8759604 -6.610794 -1.3024561 -3.7954824 -2.2466671 -9.4648285 2.2313123 0.64261293 7.8954434 2.352617 -4.173935 1.925128 16.395609 2.8345523 -1.3395483 9.77617 -1.9795098 -6.346319 8.548335 -5.75736 -7.43888 -10.1388645 -2.9869833 -4.819272 1.0058786 0.7018034 11.828009 0.20221104 -4.255481 1.7062576 -1.8329... |
5,281,949 | 8-(1,1-dimethylallyl)kaempferide is a 7-hydroxyflavonol that is kaempferide substituted by a 1,1-dimethylallyl group at position 8. It has a role as a plant metabolite. It is a 7-hydroxyflavonol, a monomethoxyflavone and a trihydroxyflavone. It derives from a kaempferide. | -1.9658488 2.0891135 -2.410633 -2.7761264 -3.0376792 -5.7145376 -5.0941553 3.8756518 -0.27273488 3.454163 9.135719 -7.2608004 2.0903392 15.849779 7.4552164 -0.49271956 11.546212 -0.65246165 -15.457893 4.9868793 -5.278243 -6.253586 1.0867561 -7.6205735 -0.8614453 -3.9573286 0.25839877 12.696147 -4.5887866 -1.7795321 -0.... |
21,677,748 | 3-(3,4-dihydroxyphenyl)lactate is a hydroxy monocarboxylic acid anion that is the conjugate base of 3-(3,4-dihydroxyphenyl)lactic acid; major species at pH 7.3. It is a conjugate base of a 3-(3,4-dihydroxyphenyl)lactic acid. | -0.9127085 2.1272705 0.11334328 -3.1673377 -0.57806 -6.1517825 -1.694096 2.1053708 -1.3210739 1.5229682 4.3116827 -4.6246896 1.4454153 3.541954 2.2306252 -0.46371132 0.939036 0.38674906 -6.377198 2.6688933 -4.7181396 -4.950105 -0.92437917 -4.9567533 0.4247293 0.6590952 1.4381273 4.230435 -2.128394 -2.0907187 -1.0797703... |
66,374 | Dexamisole is a 6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole that has R configuration. It has a role as an antidepressant. It is an enantiomer of a levamisole. | 2.104063 5.4224296 -2.8022602 -1.5087594 0.041953098 -1.91615 -5.21011 0.8224178 -4.509384 1.9608064 2.1694894 -1.6083905 -0.15957001 3.9545076 0.7525692 -0.68984777 2.268377 1.8347111 -2.3317714 3.5238342 -2.526 1.4404423 -2.1507146 -3.5342705 -1.5864972 0.038877815 -1.4576697 2.7105265 -0.44071317 -1.7717512 -0.24009... |
56,834,380 | Rel-(-)-(1R,4R,10R)-4-methoxycembra-2E,7E,11Z-trien-20,10-olide is a cembrane diterpenoid that is cembra-2E,7E,11Z-trien-20,10-olide substituted by a methoxy group at position 4. It has been isolated from the leaves of Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone,... | 4.0545497 4.5640364 -5.0538826 -1.1096559 -5.104 -1.9634883 -7.313283 -0.78427297 0.7085815 6.37411 2.9864547 -4.5528693 0.6809621 14.009345 3.1653872 -1.4754049 7.3474555 -1.8187823 -7.1540446 6.707326 -6.031837 -6.6976004 -7.3824825 -0.63651234 -5.8477764 1.4049125 -0.89923227 12.239931 -0.5487349 -5.032893 2.5261655... |
14,605,576 | 3beta-chloro-gibberellin A9 is a halo-gibberellin that is gibberellin A9 carrying a chloro substituent at position 3beta (2beta using gibbane skeletal numbering). It derives from a gibberellin A9. | 5.9565144 6.720399 -1.6372281 -1.4121287 -5.6376204 -4.4701757 -4.43407 -3.083381 2.3232415 4.827665 5.2870436 -3.5237968 -1.7810069 7.987274 -0.24827746 0.98253244 13.779286 -1.0989081 -8.554327 5.2322745 -3.2579632 -9.158642 -7.419784 0.49032393 -6.718565 0.026421204 -1.0532788 10.642185 1.3854977 -2.7594059 1.280789... |
67,946 | 3-fluoropyruvic acid is a pyruvic acid derivative having a 3-fluoro substituent. It is a 2-oxo monocarboxylic acid and an organofluorine compound. It derives from a pyruvic acid. It is a conjugate acid of a 3-fluoropyruvate. | -0.08109617 1.7484753 -0.0143822245 -0.39631248 -1.3416579 -2.3989897 -0.5949248 0.8244894 -1.0267737 1.5709466 0.3889176 -1.6878082 0.034009054 -0.75085676 -0.93811214 -0.7564075 1.2333564 -0.19069815 -2.4735272 1.9069693 -1.8755084 -2.354809 -0.28772843 -2.8190928 -1.4027768 0.7989588 1.3690417 1.5187078 -0.65611774 ... |
15,951,529 | Enzalutamide is a benzamide obtained by formal condensation of the carboxy group of 4-{3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-thioxoimidazolidin-1-yl}-2-fluorobenzoic acid with methylamine. Used for the treatment of of metastatic castration-resistant prostate cancer. It has a role as an antineoplast... | -3.4062433 5.8563566 -6.1828504 -0.52202934 1.2841723 -3.6530657 -10.48133 2.7863398 -1.7139854 3.9878943 9.583198 -7.9658003 0.50824064 10.442084 -1.5800947 -2.7904637 10.161226 -0.66143376 -16.05367 8.53706 -8.471556 -1.8985157 -1.084001 -8.272458 -3.609304 -2.9392262 1.8714029 7.156435 -0.44424546 -7.87165 -1.854711... |
92,110 | Cycloartenol is a pentacyclic triterpenoid, a 3beta-sterol and a member of phytosterols. It has a role as a plant metabolite. It derives from a hydride of a lanostane. | 6.722846 4.364474 -0.8095971 -5.2364397 -7.2453804 -3.5476866 -3.8172452 -1.8146963 1.8051827 9.824181 10.526608 -9.97387 -1.9637684 12.5768585 3.3804934 -1.2001246 13.758966 -3.7299562 -10.575774 2.456234 -4.7507496 -11.677301 -8.95044 -0.9097483 -10.985974 2.734697 0.28539968 19.987797 -1.3460871 -7.4584284 3.0275626... |
14,314,168 | Ajugamarin B1 is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a diterpene lactone, an acetate ester, a butenolide and a spiro-epoxide. | 4.696503 7.1275473 -1.0548906 -6.202011 -8.156866 -10.375641 -8.943374 0.9656779 4.959921 7.0141335 10.591236 -6.846515 0.6054766 8.920443 2.1813247 -0.60894006 10.082829 -0.90077615 -16.367088 4.8676786 -3.4498763 -16.16914 -11.325005 -2.8982544 -10.797036 -3.0512671 -0.36349094 18.461157 -0.57557344 -9.0256405 4.3730... |
16,048,611 | N(2)-formyl-N(1)-(5-phospho-D-ribosyl)glycinamide is a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen. It is a conjugate acid of a N(2)-formyl-N(1)-(5-phospho-D-ribosyl)glycinamide(2-). | -0.70433164 6.2581096 1.2738824 -1.1763885 1.669697 -10.887215 1.4932836 4.081286 2.8060625 3.6089675 3.3033075 -3.7125213 -2.3187335 1.7238278 1.2388134 -2.5121531 3.188283 -2.0980794 -13.239316 7.3409395 -5.636037 -9.885442 -7.5162086 -3.8347847 -5.9952855 2.455051 2.5849216 3.4875677 -0.8342739 -5.0629272 0.06163747... |
5,320,318 | Osthenol is a hydroxycoumarin that is umbelliferone in which the hydrogen at position 8 has been replaced by a prenyl group. It has a role as a plant metabolite and an antifungal agent. It derives from an umbelliferone. | -1.8113406 1.6503783 -2.4671276 -2.8816547 -1.4793959 -4.6690235 -3.6392117 3.2238154 -1.4064313 2.6013577 5.0565267 -5.2145653 2.2588663 7.702404 4.4544983 -2.264839 3.7221303 -0.11270051 -9.564162 0.14580604 -2.2894456 -4.174179 -0.32092857 -5.457643 0.6172008 -2.330306 0.07684886 8.476047 -2.6287997 -2.397859 -1.267... |
59,772 | Sumatriptan succinate is a succinate salt obtained by reaction of sumatriptan with one equivalent of succinic acid. Selective agonist for a vascular 5-HT1 receptor subtype (probably a member of the 5-HT1D family). Used for the acute treatment of migraine with or without aura in adults. It has a role as a serotonergic a... | -4.6117597 2.9303722 -3.6623697 -1.7205205 2.1765714 -6.672773 -3.2646518 5.2614403 -4.019043 3.312544 3.4845693 -6.8022695 1.8974087 5.6312346 5.201537 -4.334504 3.7870138 0.22866315 -11.818415 6.1751914 -6.496869 -5.758565 -1.5785706 -9.269537 -0.46065468 1.6782217 0.9891673 7.041539 -5.356121 -8.139406 -2.2143962 -1... |
14,035,695 | Alpha-D-ribose 1,5-bisphosphate is a D-ribose 1,5-diphosphate in which the anomeric centre has alpha-configuration. It is a conjugate acid of an alpha-D-ribose 1,5-bisphosphate(4-). | 1.6664639 9.050738 1.0613741 1.1969525 1.3094246 -12.292129 2.6449096 3.806562 6.0412445 3.361386 2.6063862 -4.0977516 -3.9638286 5.7492576 1.9219657 -1.3065317 3.1425004 -1.6761354 -14.031819 8.61259 -5.3243546 -8.56834 -8.827233 -2.1161814 -7.6374397 1.3967481 -0.03559301 4.0507307 -0.37138247 -2.8009315 -0.40375167 ... |
94,136 | Adenosine 2'-phosphate is a purine ribonucleoside 2'-monophosphate. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate acid of an adenosine 2'-phosphate(2-). | 0.8870894 10.460047 1.0107464 -1.3481431 3.8449404 -14.5299225 -4.7614937 6.8255906 7.299458 5.591199 5.0588536 -9.631314 -4.5219283 10.41184 4.633065 -1.3949552 3.052416 -2.5347931 -18.418686 7.389348 -8.149046 -6.7023826 -12.6039095 -3.2529008 -7.4424543 0.3760856 -2.5743763 5.904041 0.73417276 -6.2469225 2.8737528 2... |
242,491 | 9-fluoro-2alpha-methylpregn-4-ene-3,11,20-trione is a fluorinated steroid that is pregn-4-ene substituted by a fluoro group at position 2, a methyl group at position 2 and oxo groups at positions 3, 11 and 20. It is a 3-oxo-Delta(4) steroid, an 11-oxo steroid, a 20-oxo steroid and a fluorinated steroid. It derives from... | 2.9085848 5.9046307 -4.573563 -0.9843185 -5.57804 -4.203043 -4.504342 -1.5291059 2.9300377 7.7238355 7.351931 -5.5729733 -1.7970502 12.171808 2.171482 0.34225217 11.948221 -2.707581 -10.901504 6.293542 -5.5372276 -11.074486 -8.284988 1.334126 -7.279196 0.7497028 -0.27867377 12.51995 0.5081624 -6.654106 -0.22509746 0.66... |
72,551,505 | (23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoyl-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 (23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It deriv... | 10.589043 28.725939 6.3505816 -15.572863 7.4665723 -30.495415 -9.753117 19.141489 -8.253495 21.811445 30.170422 -24.362165 4.191949 7.885578 6.6184726 -13.125267 10.369643 10.603705 -47.722336 14.771933 -21.880415 -18.740105 -16.9745 -32.82731 -22.163012 18.735123 5.632134 32.910572 -14.933788 -20.484886 1.5155164 -8.1... |
5,458,190 | Catharanthine is an organic heteropentacyclic compound and monoterpenoid indole alkaloid produced by the medicinal plant Catharanthus roseus via strictosidine. It is a bridged compound, an organic heteropentacyclic compound, a methyl ester, a monoterpenoid indole alkaloid, a tertiary amino compound and an alkaloid este... | 3.1326642 6.7591844 -0.99217147 -2.6399274 -2.4607446 -4.9986796 -7.7700953 -0.029549085 -1.8860267 2.5466208 4.4760995 -4.087959 0.8561886 11.819869 1.9868926 -0.12193133 8.942579 1.6330149 -6.705366 7.636721 -3.7099292 -1.5182116 -3.5933359 -5.166782 -2.5565526 -2.255568 -0.7378204 8.639111 -1.8800511 -3.1772785 -0.2... |
50,909,825 | (4Z)-2,8:7,12:11,15:14,18:17,22-pentaanhydro-1,3-O-(2-carboxyethylidene)-4,5,6,9,10,13,19,20,21-nonadeoxy-L-arabino-L-allo-L-allo-docosa-4,9,20-trienitol is a polycyclic ether comprising a linear sequence of sequence of six trans-fused six-, seven- and eight-membered oxacycles. It has a role as a hapten. It is a polycy... | 7.119137 9.744228 -3.3632681 1.7944727 -2.2875082 -16.248692 -13.779122 1.9337518 7.324264 11.036619 -1.0527323 -2.1593356 -5.3146615 13.55523 6.1625543 -0.58552843 8.096362 -1.6050422 -18.103527 9.99569 -7.12445 -15.292384 -17.960512 -3.4296339 -12.254301 4.39525 -2.1877232 10.170237 1.350973 -6.470689 5.0142303 -4.09... |
129,626,658 | 5,6-epoxy-20-hydroxy-(8Z,11Z,14Z)-icosatrienoate is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 5,6-epoxy-20-hydroxy-(8Z,11Z,14Z)-eicosatrienoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, an icosanoid anion, a poly... | 3.4448671 6.4997106 2.9205594 -4.7614026 -1.2390926 -6.369154 -4.047105 2.8094316 -5.7130203 7.0396566 8.809809 -6.569191 1.1369932 0.7670903 0.88593495 -5.085963 3.16427 4.3060846 -11.34098 2.4877617 -2.6621575 -4.0639324 -3.3164754 -9.606928 -5.052227 7.27886 2.227269 10.925491 -3.5512285 -6.5713196 -0.40338093 -5.98... |
90,658,136 | Hypoglycin B is a diastereoisometic mixture containing (2S,4R)- and (2S,4S)-hypoglycin B. A metabolite of hypoglycin A found in unripe ackee fruit. It has a role as a phytotoxin and a plant metabolite. It contains a (2S,4R)-hypoglycin B and a (2S,4S)-hypoglycin B. | 0.6022355 5.1778426 -1.8912624 -4.167868 -1.2354815 -5.5385723 -0.7872985 3.5618777 -2.7198925 2.6927776 1.791071 -6.0115633 0.24099267 0.5756713 -2.4336054 -2.497324 2.80806 -0.8838935 -7.2434335 4.3650413 -5.5541954 -5.9603395 -4.5888157 -5.0157013 -2.7392056 2.0792708 2.2159085 3.8491905 -2.72118 -4.5562415 -0.04708... |
71,581,169 | (23Z,26Z,29Z,32Z,35Z)-3-oxooctatriacontapentaenoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (23Z,26Z,29Z,32Z,35Z)-3-oxooctatriacontapentaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoac... | 12.960197 27.492273 9.161963 -17.390182 6.650516 -30.534338 -11.077617 20.36303 -8.464809 22.353003 32.61848 -24.001516 3.6868215 5.447037 6.2597027 -16.152082 8.172122 10.409596 -45.127083 12.453232 -23.847963 -20.742779 -16.663574 -33.38747 -22.47232 19.509745 6.334743 32.671234 -16.096018 -22.592842 -0.3719273 -11.7... |
96,735 | 5-bromotryptophan is a non-proteinogenic alpha-amino acid that is tryptophan in which the hydrogen at position 5 on the indole ring is replaced by a bromo group. It is a bromoindole, a bromoamino acid, a tryptophan derivative and a non-proteinogenic alpha-amino acid. It is a tautomer of a 5-bromotryptophan zwitterion. | -3.1649055 1.9568566 -2.1776257 -1.3564723 0.8970014 -5.6570053 -2.1561837 3.0905924 -2.4586058 0.38966992 1.8314669 -5.310642 1.4155143 4.917846 2.1794915 -0.45792836 1.3950953 1.066668 -8.89862 4.271215 -5.245056 -2.7479155 -0.54012656 -5.1592927 -0.10730408 0.3051492 -1.4001107 4.22857 -2.3583055 -2.5011058 -1.48430... |
53,262,375 | Alpha-D-GalpNAc-(1->3)-beta-D-Galp-(1->3)-D-GalNAc-ol is a glycoside consisting of N-acetyl-D-galactosaminitol having an N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl group attached at the 3-position. It is a glycoside and a glycosyl alditol derivative. It derives from a N-acetyl-D-galactosaminitol. | -5.35986 10.95579 6.20149 -5.8872633 -2.158522 -24.870554 0.06629045 -0.15499315 8.991219 4.5591197 4.1932354 -8.256174 -10.521884 5.407506 3.5549214 -2.7296617 4.018669 -9.9168825 -28.402746 13.206662 -9.818749 -17.842518 -11.975566 -8.201045 -9.501182 2.740316 5.115766 8.000088 1.1153588 -10.115783 4.648205 -5.923861... |
67,542 | Perfluorohexanoic acid is a monocarboxylic acid that is perfluorinated hexanoic acid. It has a role as an environmental contaminant and a xenobiotic. It derives from a hexanoic acid. | -2.9930634 3.696221 -3.6940153 4.3591623 1.3228874 -1.932911 -10.199056 -5.1704454 -3.3482778 8.432299 7.736268 0.10960685 -6.015991 10.894665 -8.488737 4.544845 14.674452 -7.926978 -12.126286 7.672464 -18.87733 0.13096434 7.769119 -5.5604963 -10.660736 -1.504054 4.4468756 3.7929316 8.744862 1.5326096 -8.656209 8.65035... |
86,289,265 | Undecanoyl-CoA is a medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of undecanoic acid. It derives from an undecanoic acid. It is a conjugate base of an undecanoyl-CoA(4-). | 6.344001 20.95218 4.4385247 -7.617698 7.998698 -24.846085 -3.2006888 16.620457 4.069507 13.565693 15.735618 -16.124582 -0.79603994 7.652867 4.9923997 -9.18823 7.0032787 0.70789874 -34.939663 13.574621 -20.667377 -18.270166 -18.42126 -19.45636 -16.26794 9.148372 4.0368934 19.113945 -8.736076 -15.179145 0.28820336 -1.288... |
25,245,190 | UDP-N-acetyl-alpha-D-mannosamine(2-) is a UDP-N-acetyl-D-mannosamine(2-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate base of an UDP-N-acetyl-alpha-D-mannosamine. | 0.20085633 12.635523 2.8067088 0.20954344 2.4948008 -22.669964 1.8151324 6.862927 13.51809 4.2907777 5.031991 -8.145885 -7.3633013 11.004766 3.2020445 -5.019127 4.448022 -4.466692 -25.48518 12.781272 -10.989798 -16.10668 -13.951533 -6.046007 -10.67721 1.1291577 0.76962453 8.865046 -1.9207641 -9.996492 -0.18633534 -2.51... |
5,459,377 | 1,2-di-O-myristoyl-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine where the two phosphatidyl acyl groups are specified as tetradecanoyl (myristoyl). It has a role as an antigen and a mouse metabolite. It is a 1,2-diacyl-sn-glycero-3-phosphocholine, a phosphatidylcholine 28:0 and a tetradecanoat... | 5.771885 9.265424 4.1369348 -10.634771 7.048272 -9.901172 -4.3699126 9.934488 -7.2899384 5.7327147 12.688361 -13.338922 2.7969217 -1.3816196 -2.2589567 -8.625608 -3.0463953 8.8923025 -19.278002 0.30248186 -9.464503 -8.47417 -0.4433012 -18.501833 -7.611198 12.13576 -1.0831003 15.940914 -10.5732155 -12.196867 0.5866708 -... |
46,224,581 | (5R)-5-isopropenyl-2-methylcyclohexane 1-hydroperoxide is a peroxol (hydroperoxide) derived from (R)-limonene. It has a role as an allergen and a hapten. It derives from a hydride of a (4R)-limonene. | 3.02729 2.1066422 -1.3939444 -2.1623287 -2.612371 -2.4180443 -1.9608542 0.017052796 0.25112012 4.9116845 1.0676845 -0.5858848 0.043799043 5.5399265 0.39570987 0.9065808 4.8922954 -1.8412354 -4.0696445 3.3464112 -2.4500666 -4.2679973 -5.261756 -2.1224117 -4.064121 -0.060088053 1.1666201 7.428278 0.10928613 -1.3819008 -0... |
5,281,641 | 1-isomangostin is an organic heterotetracyclic compound that is 3,4-dihydro-2H,12H-pyrano[2,3-a]xanthen-12-one substituted by hydroxy groups at positions 5 and 9, a methoxy group at position 10, two methyl groups at position 2, a prenyl group at position 11 and an oxo group at position 12. It has a role as a plant meta... | -0.79255843 1.4073205 -3.1442657 -3.175588 -4.165343 -6.2486925 -5.916515 2.0804265 2.3264463 2.4996877 11.355221 -11.173291 -0.44730377 17.463058 9.220153 -2.0942 11.470533 -1.3203763 -15.549332 2.9541106 -2.6929007 -9.53394 -2.4146228 -5.5415044 -0.32123834 -2.0551083 -0.74633324 14.361055 -2.7499495 -3.814248 0.9028... |
72,715,804 | 1-O-(alpha-lactosyl)-N-hexacosanoylphytosphingosine is a glycophytoceramide having an alpha-lactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. It has a role as an antigen. | 3.0092819 14.850439 8.18546 -15.815892 5.747597 -26.789045 -4.6178827 11.580538 -1.7202618 8.692778 10.25928 -22.575327 -7.0232563 -0.5615432 0.070005044 -10.118814 -1.2520976 3.8089159 -38.32948 7.522087 -17.795881 -20.20163 -8.342165 -31.457848 -12.568159 19.754263 3.2970853 19.26582 -10.503081 -16.151104 4.9594746 -... |
12,315,238 | Sangivamycic acid is an N-glycosylpyrrolopyrimidine that is tubercidin in which the hydrogen at position 5 of the pyrrolopyrimidine moiety has been replaced by a carboxy group. It is a nucleoside analogue and a N-glycosylpyrrolopyrimidine. It derives from a tubercidin. | -0.98838234 7.252719 0.16768283 -1.5214047 1.9641258 -12.785213 -5.0468397 4.8378124 7.3002434 4.0590506 2.3186986 -8.93087 -4.2980742 8.489857 4.691089 -1.1374584 4.1376243 -2.9316568 -16.338747 6.550147 -5.3159347 -6.82839 -8.294496 -5.0404553 -4.050126 -0.31696355 -1.4832698 4.9226484 -0.20873433 -6.8326664 2.090996... |
56,837,662 | Beta-D-galactosyl-(1<->1')-N-hexacosanoylsphinganine is a beta-D-galactosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is hexacosanoyl. It has a role as a mouse metabolite. It derives from a hexacosanoic acid. | 4.034303 10.527319 6.2891774 -15.591448 6.146435 -17.599487 -4.631634 11.785161 -6.608096 7.3284407 10.107511 -19.790134 -2.3133993 -4.8086267 -2.3290455 -9.145135 -3.2627509 7.598623 -27.171392 2.1609383 -14.624303 -14.07482 -3.8831553 -29.509392 -8.272494 18.47147 2.315582 16.656717 -11.160587 -13.125258 3.8235683 -1... |
21,873,141 | Pyrrolysine is an N-acyl-amino acid that is lysine in which one of the amino nitrogens at position N6 is replaced by a 3-methyl-3,4-dihydro-2H-pyrrole-2-carbonyl group. It is a lysine derivative, a N-acyl-amino acid, a pyrroline and a secondary carboxamide. | 0.23923168 3.504388 -1.7031466 -4.402838 0.19072744 -5.376803 -2.1112788 3.201984 -2.2284214 3.571323 2.1203606 -4.617383 0.037817214 -0.50143987 -0.094105326 -1.9425511 0.24114469 -0.17108214 -6.774822 3.5885837 -5.3755836 -6.151899 -4.4146366 -5.927119 -3.13971 3.9480827 1.5581102 3.107993 -2.6795077 -5.27902 0.41794... |
20,210 | 6-bromohexanoic acid is an organobromine compound comprising hexanoic acid having a bromo substituent at the 6-position. It derives from a hexanoic acid. | -0.054792717 0.18761416 -0.39367968 -1.9876559 -0.25992882 -1.7282841 0.21843836 2.653206 -1.5311227 1.4591917 0.23241007 -2.8074543 0.06275073 -0.90424335 -0.7436387 -1.6681321 0.98462504 1.0721958 -3.0177155 0.10939641 -2.1356273 -1.1699156 -0.46335948 -4.263252 -0.67407215 2.010882 0.17071004 2.9189248 -1.5906049 -1... |
5,459,960 | 4-hydroxy-2-oxoglutarate(2-) is an oxo dicarboxylate obtained by deprotonation of both carboxy groups of 4-hydroxy-2-oxoglutaric acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 4-hydroxy-2-oxoglutarate(1-). | 0.9458271 2.7690358 1.3287779 -2.3934085 -3.0889764 -5.8408704 0.49967113 2.2264824 -1.1453999 2.195751 1.7312442 -2.7219872 0.29166454 -2.6189656 -1.709055 -2.3135843 -1.09317 -0.02515082 -3.4254892 1.8083779 -4.2205367 -5.666124 -1.9030546 -3.939806 -2.016807 1.4211539 2.9226804 2.4073892 -1.5846735 -3.5496533 -2.136... |
44,451,219 | N(delta)-methyl-L-argininium is an L-arginine derivative in which the delta-nitrogen atom carries a methyl group; major species at pH 7.3. It is an organic molecular entity and a L-arginine derivative. It derives from a L-argininium(1+). | 1.2739162 2.8325155 0.4882972 -3.4431603 0.36078727 -5.629995 -2.3570538 2.294691 -2.5230026 3.780748 4.740918 -5.96727 -0.4299729 -2.6541784 -1.2089133 -4.235881 -3.0502827 -0.571512 -3.9400427 0.9550356 -4.7920036 -3.849162 -3.486313 -3.8707256 -0.7490901 2.8716495 0.19564141 1.8290943 -1.1591989 -4.5691776 -0.795175... |
595 | Cystine is a sulfur-containing amino acid obtained by the oxidation of two cysteine molecules which are then linked via a disulfide bond. It has a role as a human metabolite and a mouse metabolite. It is an organic disulfide, a sulfur-containing amino acid and a cysteine derivative. It is a tautomer of a cystine zwitte... | -0.7966759 2.9418123 -1.154522 -2.640514 0.69407475 -6.106575 0.722841 2.059211 -2.7076359 0.8909629 2.4278054 -5.639358 1.1472902 -1.0190959 -1.1867893 -2.5289576 -2.0225365 -0.51690257 -7.435534 4.818363 -4.208211 -3.7593007 -3.9103932 -5.4141526 -0.98087436 3.3662636 0.8907345 1.9881696 -3.529315 -4.221071 -1.449564... |
129,626,652 | 9,10-epoxy-17-hydroxyoctadecanoate is an (omega-1)-hydroxy fatty acid anion that is the conjugate base of 9,10-epoxy-17-hydroxyoctadecanoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It derives from a 9,10-epoxyoctadecanoate. It is a conjugate base of a 9,10-epoxy-17-hydro... | 2.2627983 3.404296 1.402379 -4.593957 0.40895432 -5.4579234 -1.3813591 5.0664015 -1.7324605 2.6239626 2.3276794 -8.238782 -1.4560688 -1.4144757 -1.8941458 -4.7365665 -1.7339182 1.983602 -9.203608 0.3918161 -5.6018763 -5.927232 -3.7323415 -9.952425 -3.398294 7.3719826 1.389062 7.857059 -3.6575205 -5.9678593 0.28477457 -... |
6,436,135 | Cinalukast is 2,2-Diethylsuccinanilic acid substituted at a meta- position by an (E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl group. It selectively antagonizes leukotriene D4 at the cysteinyl leukotriene receptor, in the human airway, preventing airway edema, smooth muscle contraction, and enhanced secretion of thick, ... | 4.5458155 7.209603 -1.9889991 -5.40062 -2.6725714 -4.181391 -5.405183 3.7676103 -6.500029 6.882897 7.708202 -6.462076 4.2978964 5.053571 1.5810341 -3.733846 6.5497446 0.32657635 -8.8458605 6.307676 -7.1488123 -4.487024 -1.7762159 -8.811332 -5.136065 0.9877424 2.4923482 10.568895 -3.6949153 -7.3041205 -0.87837964 0.5805... |
70,680,345 | Beta-D-Glcp3(1-carboxyEt)NAc-(1->4)-beta-D-GlcpNAc is an amino disaccharide consisting of N-acetyl-beta-D-glucosamine, substituted on O-3 with a 1-carboxyethyl group and linked (1->4) to a second N-acetyl-beta-D-glucosamine residue. It is a glucosamine oligosaccharide and an amino disaccharide. | -5.403567 5.6285176 2.6493754 -2.2974358 -0.6993522 -19.594402 3.0163536 -0.09795707 9.987576 4.1724973 1.8784713 -5.460156 -6.9192424 2.900583 3.31357 -2.5020845 4.119436 -9.713827 -22.241877 11.318716 -7.3587646 -15.814555 -10.8372965 -6.825267 -7.5900707 0.7761309 4.361871 7.727122 0.5308571 -7.4711356 3.1606743 -3.... |
72,193,818 | (R)-3-hydroxybehenoyl-CoA is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxybehenic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a co... | 7.382675 22.873215 4.997972 -11.499447 9.668651 -27.968204 -3.8368247 19.867105 1.2239367 15.009815 17.649862 -21.401834 -1.2683691 5.658951 4.0316243 -10.562819 4.84355 3.5673416 -39.51156 13.563402 -24.25243 -20.669937 -17.974068 -26.880642 -17.674423 13.269751 4.6431565 23.456161 -11.676422 -17.175436 1.4340764 -3.7... |
44,611,726 | Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-alpha-D-GalpNAc is alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-D-GalpNAc in which the configuration at the GalNAc anomeric carbon is alpha. It has a role as an epitope. | -4.789343 10.784502 4.9983106 -3.6047778 -3.8297617 -26.977957 2.3066943 -1.1281852 13.112028 6.7595577 2.6539524 -7.0328383 -11.043532 4.8242846 4.6626515 -1.0409696 8.012097 -11.218185 -30.22888 15.963699 -8.607766 -24.156025 -16.139801 -8.360725 -9.049382 3.7725942 6.9634786 10.06479 1.336272 -10.691357 4.755656 -7.... |
10,327,541 | Cumingianoside D is a triterpenoid saponin that is 13,30-cyclodammar-25-ene-3,7,23,24-tetrol esterified to the corresponding acetate at position 3 and attached to a 6-O-acetyl-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. Isolated from Dysoxylum cumingianum, it exhibits antileukemic activity. It... | 7.7039423 11.33632 0.959678 -6.473309 -9.682749 -17.385944 -5.8377466 -1.0236342 7.3232155 12.663462 11.094246 -12.326532 -5.478527 15.936659 4.5661488 -2.362569 16.120687 -8.025925 -24.915535 9.596552 -8.953827 -21.151663 -15.336634 -4.616913 -18.065733 2.4525268 3.2414494 24.125742 -0.6317347 -11.349326 4.427014 -0.6... |
124,079,382 | Beta-D-galactosyl-(1<->1')-N-icosanoyl-(4E,14Z)-sphingadienine is a galactosylceramide obtained by formal condensation of the carboxy group of icosanoic acid with the amino group of beta-D-galactosyl-(1<->1')-(4E,14Z)-sphingadienine. It has a role as a marine metabolite. It derives from a sphinga-4E,14Z-dienine and an ... | 4.069002 12.214129 6.12438 -13.605403 3.1416664 -16.755327 -6.0083017 8.327663 -6.186613 8.353827 11.392054 -14.73083 -0.5549222 -1.1925464 0.55055016 -7.7623453 1.4150784 6.9967256 -27.275362 3.8387854 -10.949349 -12.465846 -3.9447598 -23.994562 -9.697621 14.542208 3.2993057 17.32728 -9.424204 -12.216218 3.3214533 -9.... |
72,715,819 | (3S)-hydroxytetradecanedioyl-CoA(5-) is an acyl-CoA oxoanion that is the pentaanion of (S)-3-hydroxytetradecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a (3S)-hydroxytetradecanedioyl-CoA. | 8.89079 21.334984 7.193313 -11.612131 6.638664 -27.364876 -4.5188622 19.22021 3.3582435 14.521311 17.87938 -17.358826 -2.8002965 4.79144 3.8656628 -13.405905 3.3107123 1.0014753 -33.89499 12.00251 -25.40783 -21.17516 -19.143793 -22.528574 -17.718935 11.5058365 5.7297816 20.324772 -10.616051 -18.010794 -1.89759 -6.32971... |
86,290,127 | 3-aminopropyl N-acetyl-alpha-D-glucosamine-1-phosphate is an amino sugar phosphate that is alpha-D-glucosamine linked glycosidically to a (3-aminopropoxy)(hydroxy)phosphoryl group. It is a conjugate acid of a 3-aminopropyl N-acetyl-alpha-D-glucosamine-1-phosphate(1-). | -0.74902356 6.507194 1.6948233 -0.68459654 2.4881978 -12.394933 1.0458479 2.5085616 5.862291 3.8541687 1.3530943 -4.208808 -4.9270687 2.5160394 1.239516 -1.2103572 3.2153542 -3.726666 -14.563805 7.27298 -5.0943084 -9.910271 -8.257073 -4.816792 -5.5217175 1.6173263 1.1906117 5.459836 -0.7435026 -4.82843 1.3640789 -1.049... |
86,289,910 | 1,2-dibutyryl-sn-glycero-3-phospho-(1'D-myo-inositol)(1-) is a 1-phosphatidyl-1D-myo-inositol(1-) that is the conjugate base of 1,2-dibutyryl-sn-glycero-3-phospho-1D-myo-inositol, obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is a conjugate base of a 1,2-dibutyryl-sn-glycero-3-phospho... | 2.2253919 11.9895525 4.1086383 -3.6333218 0.3730422 -15.308142 -1.4777377 2.812675 4.3183956 3.7811167 5.4550104 -6.165099 -3.5835638 3.3753295 0.88192976 -2.9482265 4.606565 -1.2904036 -18.323093 6.59871 -7.6193004 -10.077014 -3.7234554 -6.4126196 -8.074697 2.7352786 1.3706905 7.4954967 -2.7101774 -8.153879 0.00035165... |
10,177,014 | 1,2-dibutyrin is a dibutyrin resulting from the condensation the secondary hydroxy group and one of the primary hydroxy groups of glycerol with butyric acid. It has a role as a Mycoplasma genitalium metabolite. It is a primary alcohol and a dibutyrin. | 1.0024819 5.1982994 2.5383854 -4.138052 -0.8126941 -4.432178 -3.3276873 1.9529803 -2.3302233 1.9334875 4.8449793 -3.5966992 0.8587787 -1.7994213 -1.418822 -2.4377694 1.8860483 1.6283169 -6.6208615 1.0125523 -3.007234 -1.9748042 1.0441458 -4.482257 -1.3337665 0.28681588 0.29147857 4.1560483 -3.1408775 -5.1282177 0.48075... |
46,224,557 | (2S)-2-{[(1R)-1-carboxylatoethyl]azaniumyl}pentanoate is conjugate base of (2S)-2-[(R)-1-carboxyethylamino]pentanoic acid. It is a conjugate base of a (2S)-2-[(R)-1-carboxyethylamino]pentanoic acid. It is a tautomer of a (2S)-2-[(R)-1-carboxyethylamino]pentanoate. | 1.6220067 1.7712048 1.7751034 -3.916455 -2.683145 -3.876665 -0.9405524 2.0775583 -2.7171113 2.1285985 3.6619442 -4.312044 1.0662079 -0.9931096 -1.7245668 -2.6466236 -2.8038762 -0.3331399 -2.509631 0.6714382 -5.7667046 -3.7726529 -3.1523733 -4.2972527 -2.251089 2.029801 1.2036159 2.6677406 -1.9129729 -4.044306 -0.748861... |
86,289,244 | 1-dodecylglycerone 3-phosphate(2-) is a 1-alkylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-dodecylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-dodecylglycerone 3-phosphate. | 4.5103903 4.6803813 2.3174524 -5.1517544 2.2826264 -4.639619 -1.5479262 5.959447 -3.3061016 4.184495 7.125529 -7.01334 -0.10284428 -1.988572 -1.6789126 -4.263614 -0.90113485 3.685275 -8.266907 0.9551913 -6.6850305 -5.5497756 -2.533412 -9.745631 -4.3273306 5.8548493 0.15029144 8.157027 -6.458461 -4.852071 -1.5902455 -3.... |
119,058,215 | N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutyric acid is an N-acyl-gamma-aminobutyric acid resulting from the formal condensation of the amino group of gamma-aminobutyric acid with the carboxy group of (15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoic acid. It has a role as a mammalian metabolit... | 4.3845344 9.002069 1.617624 -8.498219 -0.62707037 -8.592379 -5.2339826 4.4652324 -10.132757 8.177757 12.477715 -8.831865 5.4401207 0.91309434 2.1193078 -6.3826075 5.2974052 5.4952965 -14.51168 4.795263 -4.711978 -5.5457435 -1.7197993 -13.431861 -5.650389 7.982416 5.867341 13.983633 -7.694329 -8.902691 -2.2330854 -6.426... |
71,581,156 | (15Z,18Z,21Z,24Z)-3-oxotriacontatetraenoyl-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 (15Z,18Z,21Z,24Z)-3-oxotriacontatetraenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty ... | 9.5836315 26.46219 6.3360248 -13.050785 6.9006968 -29.588097 -7.779354 18.57772 -4.200498 20.110573 26.48542 -21.540672 3.7045233 7.449657 6.3755608 -11.786858 11.115168 7.44215 -44.276207 15.00941 -20.73905 -19.998652 -17.725903 -29.08805 -20.359291 15.1248865 6.085904 30.021864 -13.250908 -19.998266 0.21905068 -6.608... |
121,596,219 | N-[(9-beta-D-ribofuranosylpurin-6-yl)carbamoyl]threonate is a hydroxy monocarboxylic acid anion that is the conjugate base of N-[(9-beta-D-ribofuranosylpurin-6-yl)carbamoyl]threonine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an Escherichia coli metabolite and a human met... | -0.8328012 8.851101 2.2077155 -6.338731 0.32522476 -15.582143 -4.850189 5.5002337 4.7684903 3.7366533 6.086036 -10.858274 -3.519053 6.6252933 3.600411 -3.7244623 1.0357704 -3.7053905 -17.720896 7.138523 -10.965933 -9.072182 -11.293088 -6.5348873 -7.597618 1.3278937 1.6964825 6.064602 -0.15716265 -8.389272 3.34521 -1.23... |
10,047,854 | Macarangin is a tetrahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 5, 7 and 4' and a geranyl group at position 6. It has been isolated from Macaranga bicolor. It has a role as a plant metabolite. It is a tetrahydroxyflavone and a 7-hydroxyflavonol. | -2.3800342 2.5485423 -3.9997652 -6.077433 -1.7906611 -9.034053 -5.8139687 5.068011 -1.1256361 4.1151085 10.119674 -10.5222 3.0902462 13.671495 9.252927 -3.1120758 8.240672 -0.56954885 -17.05214 0.9169834 -3.0649564 -9.009775 -1.1141266 -10.020935 1.9204539 -3.0802646 1.2872406 14.978776 -5.0777297 -3.7352653 -2.0155575... |
91,828,266 | N-tetracosanoylglycinate is an N-acylglycinate that is the conjugate base of N-tetracosanoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-tetracosanoylglycine. | 3.3002582 3.5051012 2.3567488 -10.108241 2.9042401 -5.7884836 -2.6237242 8.624491 -7.1225066 4.1921124 6.0430675 -9.814897 1.8438979 -6.837046 -3.2304866 -6.8346043 -2.8233786 6.4704494 -9.728797 -0.76798934 -8.155212 -6.116871 -0.8304793 -17.610603 -2.038152 11.24445 2.6975453 9.003489 -7.3143682 -7.5892 0.17567763 -7... |
16,211,363 | ATTO 520-2 is a monocarboxylic acid, a xanthene dye and an organic perchlorate salt. It has a role as a fluorochrome. It contains an ATTO 520-2(1+). | 4.512892 4.770663 -0.95899206 -7.814104 -1.7258613 -4.2983403 -7.4196014 8.335677 -2.0734162 5.335905 13.04403 -13.054771 0.9977009 12.876689 7.2721243 -9.435214 6.6788626 -1.6712053 -12.809695 3.4894931 -6.9926324 -8.421752 -2.7402303 -6.2910595 -0.37005168 2.7146425 -1.2120756 8.004907 -5.414686 -10.184395 -1.6771595... |
13,848,036 | 1-O-palmityl-3-oleoylglycerol is a 1-alkyl-3-acylglycerol in which the alkyl and acyl groups are specified as palmityl (hexadecyl) and oleoyl. It derives from an oleic acid and a 1-O-palmitylglycerol. | 5.524923 8.280838 3.3459198 -12.064346 3.3109808 -6.2298255 -5.8232503 9.372393 -9.730112 6.5001554 10.618353 -12.560038 2.665568 -5.448815 -3.0576904 -6.775392 -1.817291 10.617174 -15.739894 -1.8300735 -8.483838 -4.7781096 1.2628577 -21.931496 -5.0558996 12.300273 0.7162929 15.420887 -10.618682 -8.875338 2.0709925 -8.... |
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