anonymous041/ChEBI-Augmented huggingface dataset:
The molecule OC(=O)[C@H]1CSCN1 OC(=O)[C@H]1CSCN1 is an optically active version of thioproline having D-configuration. It has the role of antioxidant . It is also related to or classified as D-alpha-amino acid  . It is also related to or classified as thioproline  .
The molecule [O-][n+]1ccc2ccnc3-c4ccccc4-c1c23 [O-][n+]1ccc2ccnc3-c4ccccc4-c1c23 is Eupolauridine N-oxide. It has the role of metabolite . It is also related to or classified as naphthyridine derivative .
The molecule CCCCCCCC/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)O)O is a 5-HETrE consisting of (6E,8Z,11Z)-icosatrienoic acid in which the 5-hydroxy group has S-configuration. It has a role as a human xenobiotic metabolite.
The molecule O[As](=O)([O-])[O-].[Na+].[Na+] is an inorganic sodium salt composed from sodium cations and arsenate dianions in a 2:1 ratio. It has a role as a poison. It contains an arsenate(2-).
The molecule [O-]S(C[C@H]([C@@H](O)C=O)O)(=O)=O [O-]S(C[C@H]([C@@H](O)C=O)O)(=O)=O is dOI: 10.1021/acscatal.1c04321. Its functional parent is D-erythrose . It is also related to or classified as alkanesulfonate oxoanion  .
The molecule COc1cccc2C(=O)c3nccc4ccnc(-c12)c34 COc1cccc2C(=O)c3nccc4ccnc(-c12)c34 is 11-Methoxysampangine. It has the role of metabolite . It is also related to or classified as alkaloid  .
The molecule C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)[O-])O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O is a flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of genistein 7-O-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a genistein 7-O-beta-D-glucoside.
The molecule COc1cc(cc(OC)c1O)\C=C\CO COc1cc(cc(OC)c1O)\C=C\CO is sinapyl alcohol in which the configuration of the propenyl double bond is E.  It is one of the main monolignols. It has the role of monolignol . It is also related to or classified as sinapyl alcohol  .
The molecule COc1ccc-2c(c1)-c1[n+]([O-])ccc3ccnc-2c13 COc1ccc-2c(c1)-c1[n+]([O-])ccc3ccnc-2c13 is 9-Methoxyeupolauridine 1-oxide. It has the role of metabolite . It is also related to or classified as naphthyridine derivative .
The molecule CCCNC(=O)N(C)C[C@@H]1[C@H]([C@@H](N1)CO)C2=CC=C(C=C2)C3=CCCCC3 CCCNC(=O)N(C)C[C@@H]1[C@H]([C@@H](N1)CO)C2=CC=C(C=C2)C3=CCCCC3 is 1-[[(2S,3R,4R)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-1-methyl-3-propylurea. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C[C@@H](C(=O)CCC(C)C)[C@]1([C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)OC(=O)C8=CC(=C(C=C8)OC)OC)OC(=O)C)O is a steroid saponin that is 3,16,17-trihydroxycholest-5-en-22-one attached to a beta-D-glucopyranosyl residue at position 3 and a 2-O-acetyl-3-O-[2-O-(3,4-dimethoxybenzoyl)-beta-D-xylopyranosyl]-alpha-L-arabinopyranosyl residue at position 16 via a glycosidic linkage. Isolated from Ornithogalum thyrsoides and Galtonia candicans, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, an acetate ester, a benzoate ester, a cholestanoid, a steroid saponin and a 17-hydroxy steroid. It derives from a 3,4-dimethoxybenzoic acid.
The molecule OC\C=C\c1ccc(O)cc1 OC\C=C\c1ccc(O)cc1 is 4-Hydroxycinnamyl alcohol with E-configuration of the propenyl double bond. It is one of the main monolignols. It has the role of monolignol . Its functional parent is (E)-cinnamyl alcohol .  It is also related to or classified as 4-hydroxycinnamyl alcohol  . It is also related to or classified as phenols  . It is also related to or classified as phenylpropanoid .
The molecule S1S[C@@H]2[C@H](O)[C@H]3N4[C@]1(C(=O)N5[C@@H]6[C@@H](O)[C@@H](OC)[C@@H]7S[C@@]5(C4=O)C[C@H]6C7=O)C[C@H]3C(C2)=O S1S[C@@H]2[C@H](O)[C@H]3N4[C@]1(C(=O)N5[C@@H]6[C@@H](O)[C@@H](OC)[C@@H]7S[C@@]5(C4=O)C[C@H]6C7=O)C[C@H]3C(C2)=O is Amphiepicoccin G. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule Oc1ccc-2c(c1)-c1nccc3ccnc-2c13 Oc1ccc-2c(c1)-c1nccc3ccnc-2c13 is 8-Hydroxyeupolauridine. It has the role of metabolite . It is also related to or classified as naphthyridine derivative .
The molecule CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O is a thiamine phosphate having an O-triphosphate moiety. It has a role as a mouse metabolite. It is a conjugate acid of a thiamine(1+) triphosphate(1-) and a thiamine(1+) triphosphate(4-).
The molecule C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C(=O)N[C@@H](CC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)c1c[nH]c2nc(N)nc(=O)c2n1 C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C(=O)N[C@@H](CC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)c1c[nH]c2nc(N)nc(=O)c2n1 is the organophosphate oxoanion and tetracarboxylic acid anion formed from tatiopterin by loss of a proton from the phospho group and from each of the four carboxy groups; major microspecies present at pH 7.3. It is also related to or classified as tetracarboxylic acid anion , organophosphate oxoanion .
The molecule CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(O)=O CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(O)=O is A pentacyclic triterpenoid that is  betulinic acid carrying an additional  alpha-hydroxy group at position 2. It has been isolated from Breynia fruticosa. It has the role of plant metabolite . Its functional parent is betulinic acid . It is also related to or classified as pentacyclic triterpenoid , dihydroxy monocarboxylic acid .
The molecule N[C@@H](CCSC[C@H](N)C(O)=O)C(O)=O N[C@@H](CCSC[C@H](N)C(O)=O)C(O)=O is A modified amino acid generated by enzymic means from L-homocysteine and L-serine. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is also related to or classified as cystathionine  .
The molecule CN1CCCC2=CC=CC=C21 is a tertiary amine consisting of 1,2,3,4-tetrahydroquinoline having an N-methyl substituent. It is a member of quinolines and a tertiary amine.
The molecule [H][C@]12N[C@@H](C)C(=O)N1c1ccccc1[C@@]21C[C@@H]2C(=O)N[C@@](C)(O1)c1nc3ccccc3c(=O)n21 [H][C@]12N[C@@H](C)C(=O)N1c1ccccc1[C@@]21C[C@@H]2C(=O)N[C@@](C)(O1)c1nc3ccccc3c(=O)n21 is A fumiquinazoline obtained by oxidative spirocyclisation of fumiquinazoline A. It is also related to or classified as azaspiro compound , oxaspiro compound , organic heteroheptacyclic compound , fumiquinazoline , imidazoindole .
The molecule Cl.CN1CCCCC1C(=O)Nc1c(C)cccc1C Cl.CN1CCCCC1C(=O)Nc1c(C)cccc1C is the hydrochloride salt of mepivacaine. It is used as a local anaesthetic. It has the role of local anaesthetic . Its functional parent is mepivacaine . It is also related to or classified as hydrochloride , piperidinecarboxamide .
The molecule OC(=O)CC(C(O)=O)C(=O)C(O)=O OC(=O)CC(C(O)=O)C(=O)C(O)=O is A tricarboxylic acid consisting of 2-oxoglutaric acid having a further carboxy group at the 3-position. It is a substrate of the citric acid cycle. It has the role of fundamental metabolite . Its functional parent is 2-oxoglutaric acid . It is a conjugate acid of oxalatosuccinate(3-) . It is also related to or classified as tricarboxylic acid .
The molecule CC(=C)CSC1=NC2=C(C3=CC=CC=C3N2)N=N1 is a triazinoindole that is 5H-[1,2,4]triazino[5,6-b]indole which is substituted at position 3 by a (2-methylprop-2-en-1-yl)thio group. A potent inhibitor of midasin which is an essential protein for eukaryotic ribosome biogenesis. It is a triazinoindole and an organic sulfide.
The molecule CCC(=O)N1CC2(C1)[C@@H]([C@@H](N2CC3CCCC3)CO)C4=CC=C(C=C4)C=CC CCC(=O)N1CC2(C1)[C@@H]([C@@H](N2CC3CCCC3)CO)C4=CC=C(C=C4)C=CC is LSM-42461. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)n2c1nc1ccccc1c2=O C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)n2c1nc1ccccc1c2=O is A fumiquinazoline that consists of pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione bearing a methyl substituent at position 1 and an indol-3-yl group at position 4. It is also related to or classified as indoles , fumiquinazoline , pyrazinoquinazoline .
The molecule CC(=C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@H](O)C[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12 CC(=C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@H](O)C[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12 is A pentacyclic triterpenoid that is lup-20(29)-ene substituted by hydroxy groups at positions 1 and 3 respectively (the 1beta,3beta-stereoisomer). It has been isolated from Breynia fruticosa. It has the role of plant metabolite . It is also related to or classified as diol  . It is also related to or classified as pentacyclic triterpenoid .
The molecule CS(=O)(=O)N1CCCCN2[C@@H](C1)[C@H]([C@@H]2CO)C3=CC=C(C=C3)C4=CC=CC(=C4)C#N CS(=O)(=O)N1CCCCN2[C@@H](C1)[C@H]([C@@H]2CO)C3=CC=C(C=C3)C4=CC=CC(=C4)C#N is 3-[4-[(8R,9R,10R)-10-(hydroxymethyl)-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .
The molecule CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCCCC(C(C)CCCCCCCCCCCCCCCCCC)OC)O)C(=O)OCC(CO)O is a mycolate ester formed by esterification of (2R)-2-{(1R)-1-hydroxy-15-[2-(20-methoxy-21-methylnonatriacontyl)cyclopropyl]pentadecyl}hexacosanoic acid with the 1-OH of glycerol. It has a role as an antigen. It derives from a glycerol and a (2R)-2-{(1R)-1-hydroxy-15-[2-(20-methoxy-21-methylnonatriacontyl)cyclopropyl]pentadecyl}hexacosanoic acid.
The molecule [H][C@]12N[C@@H](C)C(=O)N1c1ccccc1[C@@]2(O)C[C@@H]1C(=O)N[C@@H](C)c2nc3ccccc3c(=O)n12 [H][C@]12N[C@@H](C)C(=O)N1c1ccccc1[C@@]2(O)C[C@@H]1C(=O)N[C@@H](C)c2nc3ccccc3c(=O)n12 is A fumiquinazoline that consists of imidazoindole and pyrazinoquinazoline units connected by a methylene group. It is also related to or classified as fumiquinazoline , imidazoindole , pyrazinoquinazoline .
The molecule N[C@@H](CC1=CC=C(C=C1)C(=O)C1=CC=CC=C1)C(O)=O N[C@@H](CC1=CC=C(C=C1)C(=O)C1=CC=CC=C1)C(O)=O is an L-phenylalanine derivative that is L-phenylalanine substituted by a benzoyl group at position 4. It is a photoreactive unnatural amino acid that acts as a photo cross-linking probe when incorporated into proteins. It is also related to or classified as benzenes , aromatic ketone , L-phenylalanine derivative .
The molecule CC(=C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@H](O)C[C@@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12 CC(=C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@H](O)C[C@@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12 is A pentacyclic triterpenoid that is lup-20(29)-ene substituted by hydroxy groups at positions 1 and 3 respectively (the 1beta,3alpha-stereoisomer). It has been isolated from Breynia fruticosa. It has the role of plant metabolite . It is also related to or classified as diol  . It is also related to or classified as pentacyclic triterpenoid .
The molecule CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,10Z,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosahexaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,10Z,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosahexaenoyl-CoA(4-).
The molecule CN1CC[C@@H]2CC[C@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)C#N)OC CN1CC[C@@H]2CC[C@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)C#N)OC is LSM-42486. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC=CC1=CC=C(C=C1)[C@@H]2[C@H](N([C@@H]2CO)C(=O)C)CN(C(C)C)C(=O)COC CC=CC1=CC=C(C=C1)[C@@H]2[C@H](N([C@@H]2CO)C(=O)C)CN(C(C)C)C(=O)COC is LSM-42484. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CC(=C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@H](O)CC(=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12 CC(=C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@H](O)CC(=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12 is A  pentacyclic triterpenoid that is lup-20(29)-ene substituted by a beta-hydroxy group at position 1 and an oxo group at position 3. It has been isolated from Breynia fruticosa. It has the role of plant metabolite .  It is also related to or classified as secondary alcohol  . It is also related to or classified as pentacyclic triterpenoid , cyclic terpene ketone .
The molecule CC[N+](CC)(CC)CC.[Cl-] is a quarternary ammonium chloride salt in which the cation has four ethyl substituents around the central nitrogen. It has a role as a potassium channel blocker. It is a quaternary ammonium salt and an organic chloride salt. It contains a tetraethylammonium.
The molecule CC(=C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12 CC(=C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12 is A  pentacyclic triterpenoid that is lupa-1,20(29)-diene substituted by an oxo group at position 3. It has been isolated from Breynia fruticosa. It has the role of plant metabolite . It is also related to or classified as pentacyclic triterpenoid , cyclic terpene ketone .
The molecule CC(C)CCCCCCCCCCCCCCCC=C is a branched C20 alkene consisting of a 19-carbon chain with a double bond between C-1 and C-2 and a methyl group at C-18.
The molecule CCCCCCCCCCCCOCC(=O)COP(=O)(O)O is a 1-alkylglycerone 3-phosphate in which the alkyl group is specified as dodecyl It is a conjugate acid of a 1-dodecylglycerone 3-phosphate(2-).
The molecule C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O is A branched amino heptasaccharide derivative that is alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc in which the beta-D-GlcNAc residue carries an alpha-L-Fuc residue via a (1->3) linkage and the the D-GlcNAc residue at the reducing end carries two alpha-L-Fuc residues via (1->3) and (1->6) linkages. It is also related to or classified as glucosamine oligosaccharide , amino heptasaccharide .
The molecule CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](CC[C@H]5[C@@H]4CC=C3C2)[C@H](C)CC[C@@H](CC)C(C)C)[C@H](O)[C@@H](O)[C@@H]1O CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](CC[C@H]5[C@@H]4CC=C3C2)[C@H](C)CC[C@@H](CC)C(C)C)[C@H](O)[C@@H](O)[C@@H]1O is A  steroid saponin that is  sitosterol attached to a 6-O-hexadecanoyl-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from Breynia fruticosa. It has the role of plant metabolite . Its functional parent is hexadecanoic acid . Its functional parent is sitosterol . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as fatty acid ester  . It is also related to or classified as steroid saponin , monosaccharide derivative .
The molecule CCC/C=C\\C=C/CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (10E,12Z)-hexadecadienoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a (10E,12Z)-hexadecadienoyl-CoA.
The molecule CC\C=C/[C@H](O)[C@H](O)C1=C(C)C(=O)[C@@]2(O1)[C@@H](O)[C@](NC2=O)(OC)C(=O)c1ccccc1 CC\C=C/[C@H](O)[C@H](O)C1=C(C)C(=O)[C@@]2(O1)[C@@H](O)[C@](NC2=O)(OC)C(=O)c1ccccc1 is A spirocyclic that is 1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione bearing 1,2-dihydroxyhex-3-en-1-yl, methyl, methoxy, benzoyl and hydroxy substituents at positions 2, 3, 8, 8 and 9 respectively. It has the role of metabolite . It is also related to or classified as lactam  . It is also related to or classified as azaspiro compound , oxaspiro compound .
The molecule CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C is A 3beta-hydroxy steroid that is  sitosterol substituted by an additional alpha-hydroxy group at position 7. It has been isolated from the roots of Breynia fruticosa. It has the role of metabolite . It has the role of plant metabolite . Its functional parent is sitosterol . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as 7alpha-hydroxy steroid  .
The molecule CC1=C(C2=CC3=NC(=CC4=C(C(=C(N4)C=C5[C@]6([C@H](C(=CC=C6C(=N5)C=C1N2)C(=O)OC)C(=O)OC)C)C)CCC(=O)O)C(=C3C)CCC(=O)OC)C=C is the 2(1),2(2),13-trimethyl ester of (2S,2(1)R)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid. It is a beta-substituted porphyrin, a carboxylic acid and a methyl ester. It derives from a (2S,2(1)R)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid. It is an enantiomer of a (2R,2(1)S)8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-13-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-17-propanoic acid.
The molecule CC(C)=CCC1=C(C(=O)C(O)=C(C1=O)c1c([nH]c2ccccc12)C(C)(C)C=C)c1c[nH]c2ccccc12 CC(C)=CCC1=C(C(=O)C(O)=C(C1=O)c1c([nH]c2ccccc12)C(C)(C)C=C)c1c[nH]c2ccccc12 is A bisindole alkaloid that is quinone bearing a hydroxy substituent at position 2, a 3,3-dimethylallyl group at position 5 and two indol-3-yl groups at positions 3 and 6, one of which is carrying a 1,1-dimethylallyl group at position 2. It has the role of antineoplastic agent .  It is also related to or classified as monohydroxy-1,4-benzoquinones  . It is also related to or classified as bisindole alkaloid .
The molecule CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C is A  3beta-hydroxy steroid that is  stigmastane substituted by hydroxy groups at positions 3, 5 and 6 (the 3beta,5alpha,6beta stereoisomer). It has been isolated from the roots of Breynia fruticosa. It has the role of metabolite . It has the role of plant metabolite .  It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as triol , 6beta-hydroxy steroid , 5alpha-hydroxy steroid .
The molecule COC(=O)[C@]1(CO[C@]2([C@@H]1CCNC2)C=C)C3=C(C4=CC=CC=C4N3)C=O is an organooxygen compound and an organonitrogen compound. It has a role as a metabolite. It derives from a delta-amino acid.
The molecule CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)[C@@H](CC[C@@]34C)C(C)(C)[C@H](O)[C@H]5C(O)=O)[C@@H]12)C(O)=O CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)[C@@H](CC[C@@]34C)C(C)(C)[C@H](O)[C@H]5C(O)=O)[C@@H]12)C(O)=O is A steroid acid isolated from the roots of Breynia fruticosa.  It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as dicarboxylic acid , steroid acid .
The molecule CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)[O-])C)C)O is a steroid sulfate oxoanion obtained by deprotonation of the sulfo group of 17-hydroxypregnenolone 3-sulfate. It is a conjugate base of a 17-hydroxypregnenolone 3-sulfate.
The molecule [NH3+]CCC[C@H]([NH3+])C(O)=O [NH3+]CCC[C@H]([NH3+])C(O)=O is the L-enantiomer of ornithinium(2+). It has the role of human metabolite . It is a conjugate acid of L-ornithinium(1+) . It is also related to or classified as ornithinium(2+)  .
The molecule [H][C@@]12CCCN1C(=O)[C@]1(O)[C@@H](O)c3c(n(CC=C(C)C)c4cc(OC)ccc34)[C@]([H])(C=C(C)C)N1C2=O [H][C@@]12CCCN1C(=O)[C@]1(O)[C@@H](O)c3c(n(CC=C(C)C)c4cc(OC)ccc34)[C@]([H])(C=C(C)C)N1C2=O is an organic heteropentacyclic compound that is a mycotoxic indole alkaloid produced by several fungi via a tryptophan-proline diketopiperazine intermediate. It has the role of mycotoxin . It is also related to or classified as organic heteropentacyclic compound , indole alkaloid .
The molecule CC(C)N(C[C@H]1[C@@H]([C@@H](N1)CO)C2=CC=C(C=C2)C3=CCCCC3)C(=O)COC CC(C)N(C[C@H]1[C@@H]([C@@H](N1)CO)C2=CC=C(C=C2)C3=CCCCC3)C(=O)COC is N-[[(2R,3S,4R)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-2-methoxy-N-propan-2-ylacetamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@H](C=O)[C@@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(O)=O CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@H](C=O)[C@@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(O)=O is A steroid acid isolated from the roots of Breynia fruticosa. It has the role of plant metabolite .   It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as steroid aldehyde , hydroxy monocarboxylic acid , steroid acid .
The molecule CCCCCCCCC/C=C/[C@H]([C@H](CO)N)O is a sphingoid that is the C14-analogue of sphingosine. It is a sphingoid and an aminodiol. It is a conjugate base of a tetradecasphingosine(1+).
The molecule [H][C@@]12CCCN1C(=O)[C@H](Cc1c[nH]c3ccccc13)NC2=O [H][C@@]12CCCN1C(=O)[C@H](Cc1c[nH]c3ccccc13)NC2=O is A pyrrolopyrazine that is hexahydropyrrolo[1,2-a]pyrazine-1,4-dione bearing an indol-3-ylmethyl substituent at position 3 (the 3S,8aS-diastereomer, obtained by formal cyclocondensation of L-tryptophan and L-proline). It has the role of metabolite .  It is also related to or classified as dipeptide  . It is also related to or classified as indoles , pyrrolopyrazine .
The molecule N[C@@H](CS(O)(=O)=O)C(O)=O N[C@@H](CS(O)(=O)=O)C(O)=O is the L-enantiomer of cysteic acid. It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is a conjugate acid of L-cysteate(1-) . It is also related to or classified as cysteic acid  . It is also related to or classified as non-proteinogenic L-alpha-amino acid , L-cysteine derivative , L-alanine derivative , amino sulfonic acid .
The molecule C\C=C(\CC[C@H]([C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]1O)C(S)=O)C(C)C C\C=C(\CC[C@H]([C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]1O)C(S)=O)C(C)C is A steroid saponin that is 4-methylstigmasta-7,24(28)-diene-21-thioic S-acid attached to an alpha-L-quinovopyranosyloxy group at position 3 (the 3beta,4alpha,5alpha,24Z stereoisomer). It has been isolated from the roots of Breynia fruticosa. It has the role of metabolite . It has the role of plant metabolite . It is also related to or classified as monothiocarboxylic acid , steroid acid , steroid saponin , deoxyglucose derivative , monosaccharide derivative .
The molecule CC(=O)OC1=CC2=C(S1)CC[NH+](C2)[C@H](C3=CC=CC=C3F)C(=O)C4CC4 is an organic cation resulting from the protonation of the amino group of (R)-prasugrel. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R)-prasugrel. It is an enantiomer of a (S)-prasugrel(1+).