mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O1C(OCC1)C(CC(Br)CC(Cl)(Cl)Cl)(C)C</smiles> is A member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by a 4-bromo-6,6,6-trichloro-2-methyl-2-hexanyl group. It is also related to or classified as organochlorine compound . It is also related to or classified as organobromine compound . It is also related to or classified as dioxolane, cyclic acetal.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)C(=O)CN3CCOCC3)C)OC)C</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-8-[2-(4-morpholinyl)-1-oxoethyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]12C[C@@]1([H])[C@]1(C)[C@@H](O)C(=O)\C(=C(\C)C(=O)OC)[C@@]3([H])C1=C2C[C@@]1([H])[C@]2(C)C(CC4=C(COC(=O)CCC(=O)OC)C(=O)O[C@]314)[C@](O)(COC(=O)C(\C)=C\C)[C@@]1([H])C[C@@]21[H]</smiles> is Chlorajaponol, (rel)-. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>CC1=C(C(=C(C=C1)Cl)NC2=CC=CC=C2C(=O)[O-])Cl.O.[Na+]</smiles> is a hydrate that is the monohydrate of the sodium salt of meclofenamic acid. It is used for the treatment of dysmenorrhoea (painful periods), osteoarthritis and rheumatoid arthritis. It has a role as an analgesic, an anticonvulsant, an antineoplastic agent, an antipyretic, an antirheumatic drug, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a non-steroidal anti-inflammatory drug. It contains a sodium meclofenamate (anhydrous).
The molecule <smiles>CCCCCC/C=C\\CCCCCCCC(=O)[O-]</smiles> is a hexadec-9-enoate that is the conjugate base of palmitoleic acid; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a palmitoleic acid.
The molecule <smiles>O([C@H]1[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O)[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C</smiles> is an amino trisaccharide that is alpha-L-fucosyl-(1->4)-N-acetyl-beta-D-glucosamine in which the hydroxy group at position 3 of the N-acetyl-beta-D-glucosamine moiety has been converted to the corresponding alpha-L-arabinopyranosyl derivative. Its functional parent is alpha-L-arabinopyranose. Its functional parent is alpha-L-fucosyl-(1->4)-N-acetyl-beta-D-glucosamine. It is also related to or classified as acetamides, amino trisaccharide.
The molecule <smiles>CNCCC1=C2C=CC3=CC(=C(C=C3C2=C(C(=C1OC)OC)OC)OC)OC</smiles> is a phenanthrene substituted by a 2-(methylamino)ethyl group at position 1 and by methoxy groups at positions 2,3,4,6 and 7, respectively. It is a plant metabolite isolated from Annona purpurea and Fagonia olivieri. It has a role as a plant metabolite. It is a member of phenanthrenes, an aromatic ether, a polyether, a secondary amino compound and a phenanthrene alkaloid.
The molecule <smiles>CNCC[C@@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1</smiles> is an N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine that has R configuration. [The antidepressant drug fluoxetine is a racemate comprising equimolar amounts of (R)- and (S)-fluoxetine]. It has the role of antidepressant. It has the role of serotonin uptake inhibitor. It is also related to or classified as N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine .
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@]12C[C@]3(C)[C@@]([H])(CC1=C(C)C(=O)O2)C(=C)[C@@]1([H])C[C@@]31[H]</smiles> is Chlorajaposide, (rel)-. It has the role of metabolite. It is also related to or classified as glycoside .
The molecule <smiles>C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O</smiles> is a pentacyclic triterpenoid that is urs-12-ene substituted by a carboxy group at position 28 and hydroxy groups at positions 2, 3 and 23 (the 2alpha,3alpha stereoisomer). It has been isolated from Juglans sinensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a hydride of an ursane.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@@H]1O)CO)O[C@H]2[C@H](O)[C@H](OC(O)[C@@H]2O)CO)[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-alpha-D-galactopyranose, beta-D-galactopyranose and D-glucopyranose joined in sequence by (1->3) glycosidic bonds. It is also related to or classified as oligosaccharide .
The molecule <smiles>COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C(C(=C1)O)C(CO)C(CO)O</smiles> is an organic heterotricyclic compound obtained by oxidative cleavage of the furofuran ring system of aflatoxin B1. It has a role as a xenobiotic metabolite. It is a triol, an organic heterotricyclic compound, an aromatic ether, an aromatic ketone and a member of phenols. It derives from an aflatoxin B1.
The molecule <smiles>O([C@H]1[C@@H](C[C@H]([C@@H](O1)C)O)O)[C@@H](CCCCCCCCCCCCCCCCCCCCC(C)=O)C</smiles> is A hydroxy ketone ascaroside obtained by obtained by formal condensation of the 23-hydroxy group of (23R)-23-hydroxytetracosan-2-one with ascarylopyranose (the alpha-anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. It is also related to or classified as methyl ketone, hydroxy ketone ascaroside.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](NC[C@@H]([C@@H](CN(C2=O)C)OC)C)C</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O</smiles> is a gluconate having D-configuration. It has a role as a metabolite and a human metabolite. It is a conjugate base of a D-gluconic acid.
The molecule <smiles>[H][C@]12C[C@@]1([H])[C@]1(C)[C@H](O)[C@]3(OC)OC(=O)C(CO)=C3C[C@@]1([H])[C@@H]2COC(C)=O</smiles> is Chlorajapolide E, (rel)-. It has the role of metabolite. It is also related to or classified as terpene lactone.
The molecule <smiles>CCCCCCCO</smiles> is an alkyl alcohol that is heptane in which a hydrogen of one of the methyl groups is substituted by a hydroxy group. It has been isolated from Capillipedium parviflorum. It has a role as a plant metabolite, a fragrance and a flavouring agent. It is a primary alcohol, an alkyl alcohol and a volatile organic compound. It derives from a hydride of a heptane.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine O-40:3 in which the alkyl and acyl groups specified at positions 1 and 2 are eicosyl and (8Z,11Z,14Z)-eicosatrienoyl respectively. It is a phosphatidylcholine O-40:3 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an all-cis-icosa-8,11,14-trienoic acid.
The molecule <smiles>C1C=C1</smiles> is A cycloalkene that consists of cyclopropane having a double bond in the ring. The parent of the class of cyclopropenes. It is also related to or classified as cycloalkene . It is also related to or classified as cyclopropenes.
The molecule <smiles>N[C@H](CO)Cc1c[nH]cn1</smiles> is an amino alcohol that is propanol substituted by 1H-imidazol-4-yl group at position 3 and an amino group at position 2 (the 2S stereoisomer). It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It has the role of EC 2.3.1.97 (glycylpeptide N-tetradecanoyltransferase) inhibitor. It is also related to or classified as amino alcohol, imidazoles.
The molecule <smiles>[H][C@]12C[C@@]3(C)[C@]4([H])C[C@]4([H])[C@](O)(CO)[C@]3([H])CC1=C(C)C(=O)O2</smiles> is Chlorajapolide D, (rel)-. It has the role of metabolite. It is also related to or classified as terpene lactone.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O</smiles> is a docosahexaenoic acid having six cis-double bonds at positions 4, 7, 10, 13, 16 and 19. It has a role as a nutraceutical, an antineoplastic agent, a human metabolite, a Daphnia tenebrosa metabolite, a mouse metabolite and an algal metabolite. It is a docosahexaenoic acid and an omega-3 fatty acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O)O[C@@H]([C@@H]1O)CO)[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C</smiles> is A trisaccharide consisting that is beta-lactose in which the hydroxy group at the 3' position has been converted into the corresponding alpha-L-fucopyranosyl derivative. Its functional parent is beta-lactose. Its functional parent is alpha-L-fucose. It is also related to or classified as trisaccharide.
The molecule <smiles>C1=CC=C(C(=C1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O</smiles> is a beta-D-glucoside that is beta-D-glucopyranose in which the hydroxy group at position 1R is substituted by a (2-hydroxybenzyl)oxy group. It is isolated from the flowers of Filipendula ulmaria. It has a role as a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative and a member of phenols.
The molecule <smiles>CC1=CC(=NC=C1)C2=NC=CC(=C2)C(=O)O</smiles> is a member of the class of bipyridines that is 2,2'-bipyridine in which the hydrogens situated para to the ring nitrogens have been replaced by methyl and carboxy groups. It is a member of bipyridines, an aromatic carboxylic acid and a monocarboxylic acid.
The molecule <smiles>COC(=O)[C@@H]1[C@@H]2Cc3c([nH]c4ccccc34)C(=O)C[C@H]1\C(CN2C)=C/C</smiles> is an indole alkaloid that is vobasan in which the bridgehead methyl group is substituted by a methoxycarbonyl group and an additional oxo substituent is present in the 3-position. It has the role of antiviral agent. Its functional parent is perivine. It is also related to or classified as methyl ester . It is also related to or classified as organic heterotetracyclic compound, alkaloid ester, indole alkaloid, cyclic ketone.
The molecule <smiles>[H][C@]12C[C@]3(C)C(CC1=C(C)C(=O)O2)=C(CO)[C@@]1([H])C[C@@]31[H]</smiles> is Chlorajapolide C, (rel)-. It has the role of metabolite. It is also related to or classified as terpene lactone.
The molecule <smiles>C(COP(=O)(O)OCC(C(=O)O)N)N=C(N)N</smiles> is a serine derivative that is serine in which the hydrogen of the hydroxy group has been replaced by a (2-carbamimidamidoethoxy)(hydroxy)phosphoryl group. It has a role as an animal metabolite. It is a member of guanidines, a serine derivative and an O-phosphoamino acid.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O</smiles> is a steroid glucosiduronic acid that is 17alpha-estradiol in which the hydroxy hydrogen at position 17 has been replaced by a beta-D-glucuronyl residue. It is a steroid glucosiduronic acid, a 3-hydroxy steroid, a member of phenols and a beta-D-glucosiduronic acid. It derives from a 17alpha-estradiol. It is a conjugate acid of a 17alpha-estradiol 17-O-(beta-D-glucuronide)(1-).
The molecule <smiles>C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O</smiles> is a rebaudioside that is rubusoside in which the hydroxy groups at positions 3 and 4 of the beta-D-glucopyranosyloxy group at the 13alpha position have both been converted to the corresponding beta-D-glucopyranoside. It has a role as a sweetening agent. It is a beta-D-glucoside, a tetracyclic diterpenoid and a rebaudioside. It derives from a rubusoside and a beta-D-Glcp-(1->2)-[beta-D-Glcp-(1->3)]-beta-D-Glcp.
The molecule <smiles>[H][C@]12C[C@]3(C)C4=C([C@@H](O)O[C@@]4([H])C1=C(C)C(=O)O2)[C@@]1([H])C[C@@]31[H]</smiles> is Chlorajapolide B, (rel)-. It has the role of metabolite. It is also related to or classified as terpene lactone.
The molecule <smiles>C1CCOCC1</smiles> is a saturated organic heteromonocyclic parent that is cyclohexane in which one of the carbon atoms has been replaced by an oxygen atom. It is a saturated organic heteromonocyclic parent and a member of oxanes.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CCCCCCCCC(=O)[O-]</smiles> is a long-chain polyunsaturated fatty acid anion that is the conjugate base of (10Z,13Z,16Z)-docosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (10Z,13Z,16Z)-docosatrienoic acid.
The molecule <smiles>O=C1N[C@](OC)(C(=O)N[C@]1(OC)CO)CC=2C3=C(C=CC=C3)NC2</smiles> is Chetocochliodin G. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)CCC3=CC=CC=C3)C)OC)C</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-phenylethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C\C(CO)=C/CC\C(C)=C\CO</smiles> is A monoterpenoid that is geraniol bearing a hydroxy substituent at position 8. It is also related to or classified as diol .  It is also related to or classified as prenols . It is also related to or classified as monoterpenoid.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CO)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a long-chain primary fatty alcohol that is the all-trans-isomer of undecaprenol. It is a member of undecaprenols and a long-chain primary fatty alcohol.
The molecule <smiles>CC(=C)c1cc2cc(C(C)=O)c(O)cc2o1</smiles> is Euparin. It has the role of metabolite. It is also related to or classified as benzofurans.
The molecule <smiles>S(C[C@@H]1NC(=O)[C@@](NC1=O)([C@H]([C@]2(O)C=3C(N(C2=O)C)=CC=CC3)C)[H])C</smiles> is maremycin A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate in which the 1- and 2-acyl groups are palmitoyl and oleoyl respectively. It is a conjugate acid of a 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphate(2-).
The molecule <smiles>CCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC</smiles> is a 2,3-diacyl-sn-glycerol in which both the 2- and 3-acyl groups are specified as octanoyl. It is a 2,3-diacyl-sn-glycerol and a dioctanoylglycerol. It is an enantiomer of a 1,2-dioctanoyl-sn-glycerol.
The molecule <smiles>C=1C=CC=C2NC(C(C12)CC(=O)O)=O</smiles> is A member of the class of oxindoles that is 2-oxindole carrying a carboxymethyl substituent at position 3. It has the role of plant metabolite. It is a conjugate acid of 2-oxindole-3-acetate. It is also related to or classified as indole-3-acetic acids, monocarboxylic acid, oxindoles.
The molecule <smiles>C[C@H]1CC[C@@H](COC1=O)C(C)=C</smiles> is an optically active form of 6-isopropenyl-3-methyloxepan-2-one having (3S,6R)-configuration. It is also related to or classified as 6-isopropenyl-3-methyloxepan-2-one .
The molecule <smiles>CC[C@@H](CC(=O)[O-])O</smiles> is a 3-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of (S)-3-hydroxypentanoic acid. The major species at pH 7.3. It is a short-chain fatty acid anion and a 3-hydroxy fatty acid anion. It is a conjugate base of a (S)-3-hydroxypentanoic acid. It is an enantiomer of a (R)-3-hydroxypentanoate.
The molecule <smiles>Cc1ccc(C(=O)CCC(=O)c2ccc(C)cc2O)c(O)c1</smiles> is Hofmeisterin II. It has the role of metabolite. It is also related to or classified as butanone.
The molecule <smiles>O=C1OC(C2=CC(OC)=C(OC)C(=C2)O)=CC3=C1C[C@]4(O)[C@]5(C(=O)C=CC([C@]5(O)CC[C@]4(O3)C)(C)C)C</smiles> is Territrem D. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCC</smiles> is an acyclic carboxylic anhydride resulting from the formal condensation of the carboxy groups of two molecules of dodecanoic acid. It derives from a dodecanoic acid.
The molecule <smiles>C(CCN)C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)O)N</smiles> is a dipeptide composed of L-lysine and L-glutamine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-lysine and a L-glutamine.
The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])[O-])CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O)C(=O)[O-])OP(=O)([O-])[O-])OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> is (KDO)-lipid IVA deprotonated at both phosphono groups and at the uronic acid carboxy group. It is the major species at pH 7.3. It is a conjugate base of a (KDO)-lipid IVA.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCC(C)C)O</smiles> is a N-acyl-15-methylhexadecasphinganine in which the acyl group has 24 carbons and 0 double bonds. It has a role as a Caenorhabditis elegans metabolite. It is a N-acyl-15-methylhexadecasphinganine and a N-(very-long-chain fatty acyl)-sphingoid base.
The molecule <smiles>C[C@H]1CC[C@H](COC1=O)C(C)=C</smiles> is an optically active form of 6-isopropenyl-3-methyloxepan-2-one having (3S,6S)-configuration. It is also related to or classified as 6-isopropenyl-3-methyloxepan-2-one .
The molecule <smiles>CC1=CC(=C(C=C1O)NC2=NC=NC3=C2C=CC(=C3)OCC4=CC=CC=C4)F.Cl</smiles> is a hydrochloride obtained by combining ZM 323881 with one molar equivalent of hydrochloric acid. It has a role as a vascular endothelial growth factor receptor antagonist and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It contains a ZM 323881(1+).
The molecule <smiles>CC(=O)c1ccc(CO)cc1O</smiles> is 1-[2-hydroxy-4-(hydroxymethyl)phenyl]ethan-1-one. It has the role of metabolite. It is also related to or classified as acetophenones.
The molecule <smiles>[Na+].[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@]2(NC(=O)CSC[C@@H](N)C(O)=O)OC)C([O-])=O</smiles> is an organic sodium salt of cefminox. It is also related to or classified as organic sodium salt.
The molecule <smiles>CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC</smiles> is a phosphatidylcholine 24:0 in which the acyl groups at positions 1 and 2 are specified as lauroyl (dodecanoyl). It has a role as a LRH-1 agonist. It is a phosphatidylcholine 24:0 and a dodecanoate ester. It is a conjugate base of a 1,2-dilauroyl-sn-glycero-3-phosphocholine(1+).
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCC[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</smiles> is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,23Z,26Z,29Z,32Z,35Z)-3-hydroxyoctatriacontapentaenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,23Z,26Z,29Z,32Z,35Z)-3-hydroxyoctatriacontapentaenoyl-CoA.
The molecule <smiles>C[C@@H]1CC[C@H](COC1=O)C(C)=C</smiles> is an optically active form of 6-isopropenyl-3-methyloxepan-2-one having (3R,6S)-configuration. It is also related to or classified as 6-isopropenyl-3-methyloxepan-2-one .
The molecule <smiles>C(C(CN)O)C(=O)[O-]</smiles> is the conjugate base of gamma-amino-beta-hydroxybutyric acid arising from deprotonation of the carboxy group. It is a hydroxy monocarboxylic acid anion and a gamma-amino acid anion. It derives from a butyrate. It is a conjugate base of a gamma-amino-beta-hydroxybutyric acid and a gamma-amino-beta-hydroxybutyric acid zwitterion.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O</smiles> is a branched ten-membered mannooligosaccharide derivative consisting of eight D-mannosyl residues and two N-acetylglucosamine residues, one of which is at the reducing end. It is a glucosamine oligosaccharide, a mannooligosaccharide derivative and a N-glycan derivative.
The molecule <smiles>[H][C@@]12Oc3cc(C)ccc3[C@]1(O)CC[C@@]1(O2)[C@@H](O)Oc2cc(C)ccc12</smiles> is 3',4',4a',9a'-tetrahydro-6,7'-dimethylspiro[benzofuran-3(2H),2'-pyrano[2,3-b]benzofuran]-2,4a'-diol. It has the role of metabolite. It is also related to or classified as furopyran.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(CO)=C\CC\C(C)=C\CO</smiles> is A diterpenoid that is geranylgeraniol carrying an additional hydroxy substituent at position 18. It has the role of antibacterial agent. It has the role of antineoplastic agent. It has the role of anti-ulcer drug. It has the role of apoptosis inducer. It has the role of vulnerary. It has the role of nephroprotective agent. It has the role of plant metabolite. It is also related to or classified as primary alcohol . It is also related to or classified as diterpenoid .
The molecule <smiles>C1=CC=C2C(=C1)C(=C(N2)O)C3=C(C4=CC=CC=C4N3)N=O</smiles> is a member of the class of biindoles that is indirubin in which the keto group at position 3' has undergone condensation with hydroxylamine to form the corresponding oxime. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor, an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, an osteogenesis regulator, a neuroprotective agent and an anti-obesity agent. It is a member of oxindoles, a bisindole, a ring assembly, a ketoxime and an alkaloid.
The molecule <smiles>C1[C@H](NCC1=O)C(=O)O</smiles> is the L-enantiomer of 4-oxoproline. It is a 4-oxoproline, a L-proline derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a 4-oxo-L-proline zwitterion.
The molecule <smiles>C1CCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CC1)O)O)O</smiles> is a cyclic hydroxamic acid siderophore that is produced by several bacterial species and exhibits antitumour activity. It has a role as a siderophore, a bacterial metabolite, a marine metabolite and an antineoplastic agent. It is a cyclic desferrioxamine, a macrocycle and a cyclic hydroxamic acid. It is a conjugate acid of a desferrioxamine E(3-).
The molecule <smiles>CC1CCC(COC1=O)C(C)=C</smiles> is A terpene lactone that consists of oxepan-2-one bearing methyl and isopropenyl substituents at positions 3 and 6 respectively. It is also related to or classified as monoterpenoid, terpene lactone, epsilon-lactone.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCOS(=O)(=O)O</smiles> is a sulfuric ester of (3Z,6Z,9Z)-dodeca-3,6,9-trien-1-ol. It has a role as a Daphnia pulex metabolite and a kairomone. It is an organic sulfate and a sulfuric ester. It is a conjugate acid of a (3Z,6Z,9Z)-dodeca-3,6,9-trien-1-yl sulfate.
The molecule <smiles>C\C=C(\C)C(=O)OCC(O)(COC(C)=O)c1ccc(C)cc1O</smiles> is 10-acetoxy-8-hydroxy-9-O-angeloylthmol. It has the role of metabolite. It is also related to or classified as hydroxytoluene .
The molecule <smiles>CCCCCCCCCC(=O)OC[C@@H](CO)O</smiles> is a 3-acyl-sn-glycerol that is the R-enantiomer of 2,3-dihydroxypropyl decanoate. It is a 3-acyl-sn-glycerol and a 1-monodecanoylglycerol. It is an enantiomer of a 1-decanoyl-sn-glycerol.
The molecule <smiles>CC1(CCCCC1)COc1ccc(CC2SC(=O)NC2=O)cc1</smiles> is an aromatic ether that consists of 1,3-thiazolidine-2,4-dione with position 5 substituted by a 4-[(1-methylcyclohexyl)methoxy]benzyl group. A selective PPARgamma agonist. It has the role of antineoplastic agent. It has the role of insulin-sensitizing drug. It is also related to or classified as aromatic ether, thiazolidinone.