anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C(C(O)=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(CC)O C(C(O)=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(CC)O is A hydroxydocosapentaenoic acid that is (4Z,7Z,10Z,13Z,16Z)-docosapentaenoic acid in which the hydroxy group is located at position 20. It has the role of human xenobiotic metabolite . Its functional parent is (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid . It is a conjugate acid of (4Z,7Z,10Z,13Z,16Z)-20-hydroxydocosapentaenoate . It is also related to or classified as hydroxydocosapentaenoic acid .
The molecule C[C@@H]1CC(=O)C=C([C@]12CC[C@H](C2)C(=C)C)C is a cyclic ketone derived from spiro[4.5]dec-6-en-8-one by substitution of hydrogens by methyl groups at positions 6 and 10, and by an isopropenyl group at position 2 (the (2R,5S,10R)-diastereoisomer). It has a role as a phytoalexin and a plant metabolite. It is a spiro compound, a sesquiterpenoid and a cyclic ketone.
The molecule [H]C(=CC(=O)C([O-])=O)c1c(O)cc(nc1O)C([O-])=O [H]C(=CC(=O)C([O-])=O)c1c(O)cc(nc1O)C([O-])=O is dicarboxylate anion of  5-(3-carboxy-3-oxopropenyl)-4,6-dihydroxypyridine-2-carboxylic acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  .
The molecule CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCCCCCC[C@@H]([C@@H](C)CCCCCCCCCCCCCCCCCC)O)O)C(=O)O is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and hydroxy functions attached at position 3.
The molecule CC1=CC=C(C=C1)[C@@H](C)CC(=O)C=C(C)C is a sesquiterpenoid that is 2-methylhept-2-en-4-one substituted by a 4-methylphenyl group at position 6. It has been isolated from Peltophorum dasyrachis. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a plant metabolite. It is a sesquiterpenoid and an enone.
The molecule CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)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)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O is a member of the class of lipid As that is lipid A in which the free OH group on the N-hydroxytetradecanoyl group is carrying a palimitoyl group. It has a role as a bacterial metabolite. It is a member of lipid As, a dodecanoate ester, a tetradecanoate ester and a hexadecanoate ester. It is a conjugate acid of a palmitoyllipid A(4-).
The molecule C[C@H]([C@H]([C@H]1[C@@H]([C@H](C[C@](O1)(C(=O)O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O)NC(=O)C)NC(=O)C)O is a CMP-sugar having N,N-diacetyllegionaminic acid as the sugar component. It derives from a legionaminic acid. It is a conjugate acid of a CMP-N,N-diacetyllegionaminate(2-).
The molecule O=C(NC(CC(C)C)C=1C(NCCCCC(O)=O)=CC=CC1)CC2=CC(OCC)=C(C=C2)C(O)=O O=C(NC(CC(C)C)C=1C(NCCCCC(O)=O)=CC=CC1)CC2=CC(OCC)=C(C=C2)C(O)=O is 2-despiperidyl-2-(5-carboxypentylamine)repaglinide. Its functional parent is delta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule C1=CC(=C(C=C1N)[O-])C(=O)O is an aminobenzoate that is the conjugate base of 4-aminosalicylic acid, obtained by deprotonation of the carboxy group. Major miscrospecies at pH 7.3. It is a hydroxybenzoate and an aminobenzoate. It derives from a salicylate. It is a conjugate base of a 4-aminosalicylic acid.
The molecule C(C(O)=O)CCCC/C=C\CC1C(C/C=C\C/C=C\C/C=C\CC)O1 C(C(O)=O)CCCC/C=C\CC1C(C/C=C\C/C=C\C/C=C\CC)O1 is A epoxydocosatetraenoic acid obtained by formal epoxidation across the 10,11-double bond of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It has the role of human xenobiotic metabolite . Its functional parent is (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid . It is a conjugate acid of (7Z,13Z,16Z,19Z)-10,11-epoxydocosatetraenoate . It is also related to or classified as epoxydocosatetraenoic acid .
The molecule CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4CCCC4 CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4CCCC4 is (6S,7S,8S)-N-cyclopentyl-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C/C(=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)/C=C/C=C(\\C)/C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O is a diester resulting from the formal condensation of the carboxylic acid group of beta-D-gentiobiosyl crocetin with the anomeric hydroxy group of beta-D-glucopyranose. It is a beta-D-glucoside and a diester.
The molecule O[C@@H]1C/C(=C\C=C\2/[C@]3([C@@]([C@](CC3)([C@H](C)C=C[C@@H](C(C)C)C)[H])(CCC2)C)[H])/C([C@@H](O)C1)=C O[C@@H]1C/C(=C\C=C\2/[C@]3([C@@]([C@](CC3)([C@H](C)C=C[C@@H](C(C)C)C)[H])(CCC2)C)[H])/C([C@@H](O)C1)=C is 1-octadecyl lysophosphatidic acid. It is also related to or classified as glycerophospholipid , ether lipid .
The molecule CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)OCCCCCCCCCCCCCCCC is a dialkylglycerophosphoethanolamine in which the alkyl groups are hexadecyl and the glycerol core has sn stereochemistry with the phosphoethanolamine unit at position 3. It has a role as a microarray analysis reagent.
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O[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]([C@@H](CO)O)O)NC(=O)CO)O)C(=O)O)O)O)O)O is a linear amino trisaccharide comprising an N-glycoloyl-beta-neuraminyl residue (2->6)-linked to a beta-D-galactosyl residue, which is in turn linked (1->4) to N-acetyl-beta-D-glucosamine. It has a role as an epitope. It is a glucosamine oligosaccharide and an amino trisaccharide.
The molecule COC1=C(C=CC(=C1)/C=C/COC(=O)/C=C/C2=CC=C(C=C2)O)O is a cinnamate ester obtained by the formal condensation of the hydroxy of coniferol with the carboxy group of trans-4-coumaric acid. It is a cinnamate ester and a member of guaiacols. It derives from a trans-4-coumaric acid and a coniferol.
The molecule [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCCSC [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCCSC is A thia-alkylglucosinolate resulting from the removal of the proton of the hydrogen sulfate group of glucoiberverin. Its functional parent is propylglucosinolate . It is also related to or classified as omega-[(methylsulfanyl)alkyl]glucosinolate .
The molecule [H]C(=O)C(=O)CO [H]C(=O)C(=O)CO is hydroxypyruvaldehyde. It is also related to or classified as primary alpha-hydroxy ketone  . It is also related to or classified as 2-oxo aldehyde  . It is also related to or classified as ketoaldotriose  .
The molecule C1CC(NC1=O)(C(=O)[O-])O is an oxoproline derivative having an hydroxy group placed at the 2-position and the oxo group placed at the 5-position; major microspecies at pH 7.3. It derives from a 5-oxoprolinate.
The molecule C(C(O)=O)CCCC/C=C\C/C=C\CC1C(C/C=C\C/C=C\CC)O1 C(C(O)=O)CCCC/C=C\C/C=C\CC1C(C/C=C\C/C=C\CC)O1 is A epoxydocosatetraenoic acid obtained by formal epoxidation across the 13,14-double bond of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It has the role of human xenobiotic metabolite . Its functional parent is (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid . It is a conjugate acid of (7Z,10Z,16Z,19Z)-13,14-epoxydocosatetraenoate . It is also related to or classified as epoxydocosatetraenoic acid .
The molecule CCCCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O is a sphingoid that is the C20 analogue of sphingosine. It has a role as a mouse metabolite. It is a sphingoid and an aminodiol. It is a conjugate base of a C20 sphingosine(1+).
The molecule O=C(N)C(C1NCCCC1)C2=CC=CC=C2 O=C(N)C(C1NCCCC1)C2=CC=CC=C2 is 2-phenylpiperidine-2-acetamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule C[C@@H]1C[C@]2([C@@H](O2)C)C(=O)O[C@@H]3CC[N+]4([C@@H]3C(=CC4)COC(=O)[C@]1(C)O)[O-] is a pyrrolizine alkaloid that is jacobine in which the tertiary amino function has been oxidised to the corresponding N-oxide. It has a role as a Jacobaea metabolite and an insecticide. It is a macrocyclic lactone, an organic heterotricyclic compound, a pyrrolizine alkaloid, a tertiary amine oxide, a tertiary alcohol and a spiro-epoxide. It derives from a jacobine.
The molecule Cc1ncc(C=O)c(CO)c1O Cc1ncc(C=O)c(CO)c1O is A pyridinecarbaldehyde that is pyridine-5-carbaldehyde bearing methyl, hydroxy and hydroxymethyl substituents at positions 2, 3 and 4 respectively. It has the role of metabolite . It is also related to or classified as methylpyridines , monohydroxypyridine , pyridinecarbaldehyde , hydroxymethylpyridine .
The molecule CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O is a dicarboxylic acid monoester that is ethyl 4-phenylbutanoate in which a hydrogen alpha to the carboxy group is substituted by the amino group of L-alanyl-L-proline (S-configuration). It has a role as a prodrug, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and an antihypertensive agent. It is a dicarboxylic acid monoester and a dipeptide. It derives from an enalaprilat (anhydrous).
The molecule C(=O)(NC=1N(N=C(C1)C(C)(C)C)C=2C=CC(=CC2)C)NC=3C4=C(C=CC=C4)C(=CC3)OCCN5CCOCC5 C(=O)(NC=1N(N=C(C1)C(C)(C)C)C=2C=CC(=CC2)C)NC=3C4=C(C=CC=C4)C(=CC3)OCCN5CCOCC5 is A member of the class of pyrazoles that is an immunomodulator used for treatment of rheumatoid arthritis, Crohn's disease and psoriasis. It has the role of immunomodulator . It has the role of EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor . It is also related to or classified as naphthalenes , pyrazoles , aromatic ether , morpholines , ureas .
The molecule O=C1C(=O)C(OC)=CC=2C1=C(O)C3=C(C[C@](O)(CCCCCCC)OC3)C2O O=C1C(=O)C(OC)=CC=2C1=C(O)C3=C(C[C@](O)(CCCCCCC)OC3)C2O is Delitzchianone B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule [NH3+][C@H](C([O-])=O)CCC(=O)NCC(=O)[O-] [NH3+][C@H](C([O-])=O)CCC(=O)NCC(=O)[O-] is A peptide anion that is the conjugate base of gamma-Glu-Gly, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It is also related to or classified as peptide anion .
The molecule O=C1OCC=2C1=C(O)C(=C(OC)C2C)CC=C(CCC(=O)NCCCC(=O)O)C O=C1OCC=2C1=C(O)C(=C(OC)C2C)CC=C(CCC(=O)NCCCC(=O)O)C is 6-[5-(1-carboxy-4-N-carboxylate)-3-methylpent-2-enyl]-7-hydroxy-5-methoxy-4-methylphthalan-1-one. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule C(C(O)=O)CCCC/C=C\C/C=C\C/C=C\CC1C(C/C=C\CC)O1 C(C(O)=O)CCCC/C=C\C/C=C\C/C=C\CC1C(C/C=C\CC)O1 is A epoxydocosatetraenoic acid obtained by formal epoxidation across the 16,17-double bond of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It has the role of human xenobiotic metabolite . Its functional parent is (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid . It is a conjugate acid of (7Z,10Z,13Z,19Z)-16,17-epoxydocosatetraenoate . It is also related to or classified as epoxydocosatetraenoic acid .
The molecule COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)OC)OC is a trimethoxyflavone that is flavone substituted by methoxy groups at positions 6, 7 and 8 and hydroxy groups at positions 5 and 4'. It has a role as an antineoplastic agent and a plant metabolite. It is a trimethoxyflavone and a dihydroxyflavone. It derives from a flavone.
The molecule CC(=O)O[C@H]1[C@H]([C@@H]2[C@](CCCC2(C)C)([C@@H]3[C@@]1(O[C@@](CC3=O)(C)C=C)C)C)O is a labdane diterpenoid that is the 1,9-dideoxy derivative of forskolin. It has a role as a plant metabolite. It is a labdane diterpenoid, an acetate ester and an organic heterotricyclic compound. It derives from a forskolin.
The molecule C1CC(=CN([C@H]1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N is a tetrahydronicotinamide adenine dinucleotide obtained by formal stereo- and regioselective hydration across the 2,3-double bond in the nicotinyl ring of NADPH, with the hydroxy group located at position 2, having (S)-configuration. It is a tetrahydronicotinamide adenine dinucleotide and a hemiaminal. It derives from a NADPH. It is a conjugate acid of a (S)-NADPHX(4-).
The molecule OC(CCCCCCCCCCCC)C(O)CCCC(O)=O OC(CCCCCCCCCCCC)C(O)CCCC(O)=O is 5,6-dihydroxy stearic acid. It is also related to or classified as long-chain fatty acid  .
The molecule CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)O[C@@H](C[C@H](C[C@@H]([C@@H](C3=N[C@H](CS3)/C=C(/C(=O)N[C@H](C(=O)N([C@H](C(=O)N1C)C)C)CC4=CC=C(C=C4)OC)\\C)C)O)C)[C@@H](C)CC(C)(C)C is an aprotoxin having the common aprotoxin cyclodepsipeptide skeleton where the isoleucyl residue carries an N-methyl substituent and the side-chain adjacent to the lactone is (2R)-4,4-dimethylpentan-2-yl. It is isolateed from Lyngbya majuscula and Lyngbya sordida and exhibits anticancer properties. It has a role as a metabolite and an antineoplastic agent.
The molecule CC(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-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CC45C=CC=CC4O5)O is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoA; major species at pH 7.3. It is a conjugate base of a 2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoA.
The molecule COC1=C(C=C(C=C1)[C@H](C=C)C2=CC(=C(C=C2O)C(=O)OC)O)O is a benzoate ester that is methyl 2,5-dihydroxybenzoate substituted by a prop-2-en-1-yl group at position 4 which in turn is substituted by a 3-hydroxy-4-methoxyphenyl substituent at position 1. It has been isolated from Pterocarpus santalinus. It has a role as a metabolite and a plant metabolite. It is a member of hydroquinones, a benzoate ester and an aromatic ether.
The molecule C1CC1CC(=O)N2[C@@H]([C@@H](C23CN(C3)C(=O)NC4=CC=CC=C4F)C5=CC=CC=C5)CO C1CC1CC(=O)N2[C@@H]([C@@H](C23CN(C3)C(=O)NC4=CC=CC=C4F)C5=CC=CC=C5)CO is (2S,3S)-1-(2-cyclopropyl-1-oxoethyl)-N-(2-fluorophenyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C(C(O)=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC1C(CC)O1 C(C(O)=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC1C(CC)O1 is A epoxydocosatetraenoic acid obtained by formal epoxidation across the 19,20-double bond of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It has the role of human xenobiotic metabolite . Its functional parent is (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid . It is a conjugate acid of (7Z,10Z,13Z,16Z)-19,20-epoxydocosatetraenoate . It is also related to or classified as epoxydocosatetraenoic acid .
The molecule CCCCCCCCC/C=C\\C(=O)N1CCOCC1 is a fatty amide resulting from the formal condensation of (Z)-dodec-2-enoic acid with the nitrogen of morpholine. It is an enamide, a fatty amide and a tertiary carboxamide. It derives from a morpholine.
The molecule FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCCCCCOP(=O)(N1CCOCC1)N1CCOCC1 FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCCCCCOP(=O)(N1CCOCC1)N1CCOCC1 is 11-(perfluorooctyl)undecyl dimorpholinophosphinate. It has the role of nonionic surfactant . It is also related to or classified as organofluorine compound  . It is also related to or classified as morpholines , phosphinamidate .
The molecule C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2C(=O)N)O[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3C(=O)N)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)C)O[C@@H]5[C@H]([C@@H]([C@H](O[C@H]5O[C@@H]6[C@@H]([C@H]([C@H](O[C@@H]6C(=O)N)O[C@@H]7[C@@H]([C@H]([C@H](O[C@@H]7C(=O)N)O[C@@H]8[C@H]([C@@H](O[C@@H]([C@H]8O)C)O[C@@H]9[C@H](O[C@H]([C@H]([C@H]9O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)N)O[C@@H]1[C@H](O[C@@H]([C@H]([C@H]1O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]1[C@@H](C[C@@](O[C@@H]1[C@@H](CO)O)(C(=O)O)O)O)CO)CO)NC(=O)C)NC(=O)C)O)NC(=O)C)O)C)NC=O)O)NC(=O)C)NC(=O)C)O)NC(=O)C)O)O)O)NC=O is an amino oligosaccharide that is a branched tetradecasaccharide derivative comprised of a mannose residue to which is linked an N-acetylgalactosaminyl residue at O-2, a glucosyl residue at O-3 and a beta-D-QuiN4Fm-(1->4)-alpha-D-GalNAcAN-(1->2)-alpha-D-GalNAcAN-(1->3)-beta-D-QuiNAc-(1->2)-beta-D-QuiN4Fm-(1->4)-alpha-D-GalNAcAN-(1->4)-alpha-D-GalNAcAN-(1->3)-beta-D-QuiNAc octasaccharide chain at O-4, all linked to an [alpha-D-Glc-(1->2)]-alpha-D-Man-(1->5)-alpha-Kdo branched trisaccharide unit. It is an amino oligosaccharide and a galactosamine oligosaccharide.
The molecule C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(CCC(=O)C4)C=O is an androstanoid that is 5alpha-dihydrotestosterone carrying an additional oxo susbstituent at position 19. It has a role as a human urinary metabolite. It is a 3-oxo-5alpha-steroid, an androstanoid, a 17beta-hydroxy steroid, a 19-oxo steroid and a steroid aldehyde. It derives from a 17beta-hydroxy-5alpha-androstan-3-one. It derives from a hydride of a 5alpha-androstane.
The molecule C[C@@H]\\1C[C@@H](OC(=O)/C=C(\\NC(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@H](C/C(=C1)/C)C)C)C)CC2=C(NC3=CC=CC=C32)Br)/C4=CC(=C(C=C4)O)O)C is a cyclodepsipeptide isolated from Jaspis splendens. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a member of catechols, a cyclodepsipeptide, a member of indoles and an organobromine compound.
The molecule C1CCC(C1)C(=O)NC[C@@H]2[C@H]([C@H](N2)CO)C3=CC=CC=C3 C1CCC(C1)C(=O)NC[C@@H]2[C@H]([C@H](N2)CO)C3=CC=CC=C3 is N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]cyclopentanecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C1=C(C=C(C(=C1Cl)O)Cl)C[C@@H](C(=O)O)N is a chloroamino acid that is L-tyrosine carrying chloro- substituents at positions C-3 and C-5 of the benzyl group. It is a dihalogenated L-tyrosine, a dichlorobenzene, a non-proteinogenic L-alpha-amino acid and a chloroamino acid.
The molecule C1CCN2[C@H](CN(C1)CC3=CC=CC=N3)[C@@H]([C@@H]2CO)C4=CC=C(C=C4)Br C1CCN2[C@H](CN(C1)CC3=CC=CC=N3)[C@@H]([C@@H]2CO)C4=CC=C(C=C4)Br is [(8S,9S,10R)-9-(4-bromophenyl)-6-(2-pyridinylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C(C(O)=O)C/C=C\C/C=C\CC1C(C/C=C\C/C=C\C/C=C\CC)O1 C(C(O)=O)C/C=C\C/C=C\CC1C(C/C=C\C/C=C\C/C=C\CC)O1 is an EpDPE obtained by formal epoxidation across the 10,11-double bond of all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It has the role of human xenobiotic metabolite . Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid . It is a conjugate acid of (4Z,7Z,13Z,16Z,19Z)-10,11-epoxydocosapentaenoate . It is also related to or classified as epoxydocosapentaenoic acid .
The molecule C[C@@H]1CC[C@H]2[C@H]1[C@]([C@@]3(C=C(CO[C@@]3([C@@H]2C)O)C)O)(C(=O)[C@@H](C)C[C@H]4[C@@H](C=C(C4=O)C)O)O is a sesterterpenoid isolated from Leucosceptrum canum. It has been shown to exhibit anti-angiogenic and inhibitory activity against prolyl endopeptidase ( EC 3.4.21.26 ). It has a role as a metabolite, an angiogenesis inhibitor and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a sesterterpenoid, a terpene ketone, a secondary alcohol, an organic heterotricyclic compound, a tertiary alcohol and a tertiary alpha-hydroxy ketone.
The molecule [H][C@]12C=CC(=O)[C@@H]3Oc4c(OC)ccc5C[C@H]1[NH+](C)CC[C@@]23c45 [H][C@]12C=CC(=O)[C@@H]3Oc4c(OC)ccc5C[C@H]1[NH+](C)CC[C@@]23c45 is conjugate acid of codeinone. It is a conjugate acid of codeinone . It is also related to or classified as ammonium ion derivative .
The molecule C(CC(=O)[O-])C[C@@](CC(=O)[O-])(C(=O)[O-])O is a tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of (R)-dihomocitric acid; major structure at pH 7.3. It is a conjugate base of a (2R)-dihomocitric acid.
The molecule CC(C)C1=CC(=C2C(=C1OC)CC[C@@H]3[C@@]2(CCC4=C3COC4=O)C)O is a tetracyclic diterpenoid with formula C21H26O4, originally isolated from Tripterygium wilfordii and Tripterygium hypoglaucum It has a role as a plant metabolite. It is a gamma-lactone, an aromatic ether, a member of phenols, an organic heterotetracyclic compound and a tetracyclic triterpenoid.
The molecule C[C@@H]\\1C[C@@H](OC(=O)C[C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@H](C/C(=C1)/C)C)C)C)CC2=C(NC3=CC=CC=C32)Br)C4=CC(=C(C=C4)O)O)C is a cyclodepsipeptide isolated from Jaspis splendens. It has a role as an antineoplastic agent, a marine metabolite and an animal metabolite. It is a cyclodepsipeptide, a member of indoles, an organobromine compound and a member of catechols.
The molecule OC(=O)C1=CC(Cl)=C(Cl)C(Cl)=C1 OC(=O)C1=CC(Cl)=C(Cl)C(Cl)=C1 is A chlorobenzoic acid that is benzoic acid in which the ring hydrogens at positions 3,4 and 5 are substituted by chloro groups.  It is also related to or classified as trichlorobenzene  . It is also related to or classified as chlorobenzoic acid .
The molecule [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CC [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CC is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to an -N-(sulfooxy)propanimidoyl group at the anomeric sulfur. It occurs in Lepidium sativum (garden cress) and Armoracia lapathifolia (horseraddish). A flavour component; the hydrolysis product, ethyl isothiocyanate, is very pungent and garlic-like. It is also related to or classified as alkylglucosinolic acid .
The molecule C(C(O)=O)C/C=C\C/C=C\C/C=C\CC1C(C/C=C\C/C=C\CC)O1 C(C(O)=O)C/C=C\C/C=C\C/C=C\CC1C(C/C=C\C/C=C\CC)O1 is an EpDPE obtained by formal epoxidation across the 13,14-double bond of all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It has the role of human xenobiotic metabolite . Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid . It is a conjugate acid of (4Z,7Z,10Z,16Z,19Z)-13,14-epoxydocosapentaenoate . It is also related to or classified as epoxydocosapentaenoic acid .
The molecule CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)NC(=O)C)CO)O)NC(=O)C)O)O)O)O is a branched amino heptasaccharide consisting of a linear pentasaccharide chain of alpha-sialyl, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and D-glucose residues linked sequentially (2->6), (1->3), (1->3) and (1->4), to the galactose residue nearest to the reducing end is also linked (1->6) a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl disaccharide unit. It is an amino heptasaccharide and a glucosamine oligosaccharide.
The molecule [C@H]1([C@H]([C@@H]([C@H]([C@H]([C@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O is a myo-inositol trisphosphate. It has a role as a mouse metabolite. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 1,3,4-trisphosphate(6-).
The molecule CC(C)C[C@H]1C(=O)N[C@H](C(=O)N1)CCSC is a member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which one hydrogen at position 3 and one hydrogen at position 6 are replaced by isobutyl and 2-(methylsulfanyl)ethyl groups (the 3S,6S-diastereomer).
The molecule CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)F)Cl)C#N)NC(=O)/C=C/CN(C)C is an aminoquinoline, a nitrile, a monocarboxylic acid amide and a member of monochlorobenzenes. It has a role as a protein kinase inhibitor.
The molecule C=1(C(=CC=CC1)N)C(CC(CCCCCCC)=O)=O C=1(C(=CC=CC1)N)C(CC(CCCCCCC)=O)=O is an aromatic ketone that is 1-(2-aminophenyl)decane carrying two oxo substituents at positions 1 and 3. It is also related to or classified as substituted aniline , beta-diketone , aromatic ketone .
The molecule CCCCC[C@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])O is a 15-HETE(1-) that is the conjugate base of 15(R)-HETE(1-), obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 15(R)-HETE.