mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NC4=C(C=CC(=C4)C(F)(F)F)C(F)(F)F)CC[C@@H]5[C@@]3(C=CC(=O)N5)C</smiles> is an aza-steroid that is inasteride in which the tert-butyl group is replaced by a 2,5-bis(trifluoromethyl)phenyl group. A synthetic 4-azasteroid, dutasteride is a selective inhibitor of both the type 1 and type 2 isoforms of steroid 5alpha-reductase, an intracellular enzyme that converts testosterone to 5alpha-dihydrotestosterone. Dutasteride is used for the treatment of symptomatic benign prostatic hyperplasia in men with an enlarged prostate gland. It has a role as an EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor and an antihyperplasia drug. It is an aza-steroid, a member of (trifluoromethyl)benzenes and a delta-lactam. It derives from a hydride of a 5alpha-androstane.
The molecule <smiles>O=C1N2C(O)CC[C@H]2C(=O)N[C@H]1CC3=CC=CC=C3</smiles> is 3S-hydroxylcyclo(S-Pro-S-Phe). Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@H](CCC(=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)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5CCC7=CC(=O)CC[C@]67C)O)C</smiles> is a steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of 12alpha-hydroxy-3-oxochol-4-en-24-oyl-CoA; major species at pH 7.3. It is a 3-oxo bile acid CoA thioester(4-) and a steroidal acyl-CoA(4-).
The molecule <smiles>C1([N+](=CCC1)[O-])(C)C</smiles> is A member of the class of 1-pyrroline nitrones (1-pyrroline N-oxides) resulting from the formal N-oxidation of 5,5-dimethyl-1-pyrroline. Used as a spin trap for the study of radicals formed by enzymatic acetaldehyde oxidation. It has the role of spin trapping reagent. It has the role of neuroprotective agent. Its functional parent is 5,5-dimethyl-1-pyrroline. It is also related to or classified as 1-pyrroline nitrones .
The molecule <smiles>[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@@]1([H])OC[C@H]1O[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)[C@]6([H])C[C@@]5([C@H](O)C[C@@]43C)C(=O)O6)C2(C)C)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O</smiles> is 3-O-[beta-D-xylopyranosyl(1->2)-alpha-L-arabinopyranosyl(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl acacic acid lactone. It has the role of metabolite. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>C1=CC=C(C=C1)CCOC(=O)/C=C/C2=CC(=C(C=C2)O)O</smiles> is an alkyl caffeate ester in which 2-phenylethyl is the alkyl component. It has a role as an antineoplastic agent, an anti-inflammatory agent, an immunomodulator, a metabolite, an antioxidant, a neuroprotective agent, an antiviral agent and an antibacterial agent.
The molecule <smiles>CC(C)CCCCCCNS(=O)(=O)O</smiles> is a member of the class of sulfamic acids that is sulfamic acid in which one of the amino hydrogens has been replaced by a (7-methyloctyl) group. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate acid of a (7-methyloctyl)sulfamate.
The molecule <smiles>CC(=CCC1=C2C(=C(C3=C1O[C@@]45[C@@H]6C(=O)[C@@H](C[C@]4(C(O6)(C)C)C/C=C(/C)\\C(=O)O)C=C5C3=O)O)C=CC(O2)(C)C)C</smiles> is a dioxo monocarboxylic acid derived from morellin by oxidation of the aldehyde group to the corresponding carboxy group. Isolated from Garcinia morella and Garcinia hanburyi, it exhibits antineoplastic, antibacterial and anti-HIV activity. It has a role as a metabolite, an antibacterial agent, an antineoplastic agent and an anti-HIV-1 agent. It is a cyclic ether, a cyclic ketone, an organic heterohexacyclic compound, a member of phenols, a polycyclic cage and a dioxo monocarboxylic acid. It derives from a morellin.
The molecule <smiles>[H][C@]1(OC[C@H](O)[C@H](O)[C@H]1O)OC[C@H]1O[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5([C@H](O)C[C@@]43C)C(O)=O)C2(C)C)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O</smiles> is 3-O-[alpha-L-arabinopyranosyl(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl echinocystic acid. It has the role of metabolite. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>CC(=O)CC(C1=CC=C(C=C1)[N+](=O)[O-])C2=C(C3=CC=CC=C3OC2=O)O</smiles> is a hydroxycoumarin that is warfarin in which the hydrogen at position 4 of the phenyl substituent is replaced by a nitro group. It has a role as an anticoagulant and an EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor. It is a C-nitro compound, a hydroxycoumarin and a methyl ketone.
The molecule <smiles>CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O</smiles> is an organic triphosphate formed by condensation between the gamma-phospho group of adenosine 5'-triphosphate and ethanol. It derives from an ethanol and an ATP.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 4-methoxy-N-[(5R,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CCCCC(=O)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</smiles> is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (8Z,11Z,14Z)-3-oxoicosa-8,11,14-trienoyl-CoA. It is a conjugate base of an (8Z,11Z,14Z)-3-oxoicosa-8,11,14-trienoyl-CoA.
The molecule <smiles>[H][C@]1(OC[C@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@@]1([H])OC[C@H]1O[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)[C@]6([H])C[C@@]5([C@H](O)C[C@@]43C)C(=O)O6)C2(C)C)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O</smiles> is 3-O-[alpha-L-arabinopyranosyl(1->2)-alpha-L-arabinopyranosyl(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl acacic acid lactone. It has the role of metabolite. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>C1=CC(=CC=C1/C=N/N=C(N)N)/C=N/N=C(N)N</smiles> is a guanidine derivative comprised of two carbamimidamido (guanidino) groups, each linked via one of their amino nitrogens to the imino nitrogens of 1,4-phenylenedimethanimine.
The molecule <smiles>CCCCCCCCCC/C=C\\CCCCCCCC(=O)[O-]</smiles> is a unsaturated fatty acid anion that is the conjugate base of gadoleic acid, formed by deprotonation of the carboxylic acid group. It is an unsaturated fatty acid anion, an icosanoid anion and a long-chain fatty acid anion. It is a conjugate base of a gadoleic acid.
The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CCC(=O)C4)C)O)C</smiles> is a 3-oxo-5beta-steroid that is 5beta-cholestan-3-one bearing an additional hydroxy substituent at position 7alpha. It has a role as a human metabolite and a mouse metabolite. It is a 7alpha-hydroxy steroid and a 3-oxo-5beta-steroid. It derives from a hydride of a 5beta-cholestane.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)C)C)OC)C</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-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>[H][C@]1(OC[C@H](O)[C@H](O)[C@H]1O)OC[C@H]1O[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(O)=O)C2(C)C)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O</smiles> is 3-O-[alpha-L-arabinopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl oleanolic acid. It has the role of metabolite. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)OC(=O)/C=C/C6=CC=C(C=C6)O)C)C)C(=O)O</smiles> is a pentacyclic triterpenoid that is lup-20(29)-en-28-oic acid substituted by a hydroxy group at position 3 and a [(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy group at position 2 (the 2alpha,3beta-stereoisomer ). It has been isolated from the root bark of Zizyphus jujuba and Ziziphus cambodianus. It has a role as an antiplasmodial drug and a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a cinnamate ester. It derives from a hydride of a lupane.
The molecule <smiles>CCCCCC(=O)NNC(=O)c1ccccc1O</smiles> is A 2-hydroxy-substituted benzohydrazide having a hexanoyl group at the N'-position. Its functional parent is benzohydrazide. It is also related to or classified as carbohydrazide .
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#24-CoA; major species at pH 7.3. It is a conjugate base of an oscr#24-CoA.
The molecule <smiles>CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)OC[C@@H]1C)C)OC)C</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]12[C@H](O)[C@@H](O)[C@](C)(O)[C@@H](C\C=C(\C)C=C)[C@]1(C)CCCC2(C)C</smiles> is austroinulin. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>C1=CC(=CC=C1[N+](=O)[O-])OC(=O)CCCC(=O)NCCCCCC(=O)O</smiles> is a monocarboxylic acid amide compound having an N-(5-carboxypentyl) substituent and a C-[4-(4-nitrophenoxy)-4-oxobutyl)] substituent. It is a monocarboxylic acid, a C-nitro compound, a carboxylic ester and a monocarboxylic acid amide. It derives from a 6-aminohexanoic acid.
The molecule <smiles>CCC(C)CCCCCCCCCCCCCO</smiles> is a long-chain primary fatty alcohol that is hexadecan-1-ol substituted by a methyl group at position 14. It derives from a hexadecan-1-ol.
The molecule <smiles>[I-].[H]C(=C1C=C(Cl)N(c2ccccc2)c2ccccc12)c1sc2ccccc2[n+]1C</smiles> is halogenated cyanine compound that binds nucleic acids. It has the role of fluorochrome. It is also related to or classified as cyanine dye, organic iodide salt.
The molecule <smiles>CCC1=CSC(=N1)N2[C@@H]([C@H]([C@H]2C#N)C3=CC=C(C=C3)C=CC)CO</smiles> is LSM-11806. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[H][C@@]12C[C@@H](CC[C@@]1(C)CCC[C@@]2(C)O)C(C)(C)O</smiles> is cryptomeridiol. It has the role of metabolite. It is also related to or classified as eudesmane sesquiterpenoid.
The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N</smiles> is a dipeptide obtained by formal condensation of the side-chain carboxy group of L-glutamic acid with the amino group of L-phenylalanine. It has a role as a human urinary metabolite. It is a conjugate acid of a gamma-Glu-Phe(1-).
The molecule <smiles>[NH3+]C(CC(=O)c1cccc2Oc3cc(O)c4nc(cc(O)c4c3Nc12)C([O-])=O)C([O-])=O</smiles> is conjugate base of 5,12-dihydroxanthommatin having anionic carboxy groups and a protonated primary amino group. It is also related to or classified as dicarboxylic acid anion.
The molecule <smiles>CC1CCC(=CC2=C(CCC12)C)C(C)C</smiles> is a bicyclic sesquiterpene that is 1,2,6,7,8,8a-hexahydroazulene carrying an isopropyl substituent at position 5 as well as two methyl substituents at positions 5 and 8. It has a role as a plant metabolite. It is a sesquiterpene, a polycyclic olefin and a carbobicyclic compound.
The molecule <smiles>CCCCCC/C=C\\CCCCCCC(C(=O)[O-])O</smiles> is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxypalmitoleic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-hydroxy fatty acid anion, a long-chain fatty acid anion and a monounsaturated fatty acid anion. It derives from a palmitoleate. It is a conjugate base of a 2-hydroxypalmitoleic acid.
The molecule <smiles>COc1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1</smiles> is A dihydroxy- and monomethoxy-flavone in which the hydroxy groups are positioned at C-5 and C-7 and the methoxy group is at C-8. It has the role of antineoplastic agent. It has the role of angiogenesis inhibitor. It has the role of cyclooxygenase 2 inhibitor. It has the role of plant metabolite. It is a conjugate acid of wogonin(1-). It is also related to or classified as monomethoxyflavone . It is also related to or classified as dihydroxyflavone.
The molecule <smiles>CC(C)[C@@H]1C[C@H](O)[C@@]2(C)C(=O)CCC(C)=C2C1=O</smiles> is Samboginone, (rel)-. It has the role of metabolite. It is also related to or classified as eudesmane sesquiterpenoid.
The molecule <smiles>CCCCCCCC/C=C\\CCC/C=C/C(=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</smiles> is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate OH groups of (2E,7Z)-tetradecadienoyl-CoA; major species at pH 7.3. It is a 4,5-saturated-trans-2-enoyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of a (2E,7Z)-hexadecadienoyl-CoA.
The molecule <smiles>CC1=CC(=C(C2=C1C(=O)OC3=C(C(=C(C=C3O2)OC)C(=O)C=C(C)C)C)C=O)O</smiles> is a member of the class of depsidones that is 11H-dibenzo[b,e][1,4]dioxepine substituted by a hydroxy group at position 3, a methoxy group at position 7, methyl groups at positions 1 and 9, a 3-methylbut-2-enoyl group at position 8, a formyl group at position 4 and an oxo group at position 11. Isolated from Chaetomium brasiliense, it exhibits antimalarial and cytotoxic activities. It has a role as an antimalarial, an antineoplastic agent and a Chaetomium metabolite. It is an aldehyde, a member of depsidones, an enone, an organic heterotricyclic compound, a member of phenols, an aromatic ether and an aromatic ketone.
The molecule <smiles>C(C(=O)[C@@H](C(=O)[O-])N)OP(=O)([O-])[O-]</smiles> is a triply-charged organophosphate oxoanion arising from deprotonation of the carboxylic acid and phosphate OH groups of (2S)-2-amino-3-oxo-4-(phosphonooxy)butanoic acid; major species at pH 7.3. It is an organophosphate oxoanion and an alpha-amino-acid anion. It is a conjugate base of a (2S)-2-amino-3-oxo-4-(phosphonooxy)butanoic acid and a (2S)-2-ammonio-3-oxo-4-(phosphonatooxy)butanoate(2-).
The molecule <smiles>CC1(C)C=C(CS([O-])(=O)=O)c2cc3c(cc(=O)oc3cc2N1CCCCCC(=O)ON1C(=O)CCC1=O)C(F)(F)F</smiles> is Alexa Fluor 430(1-). It has the role of fluorochrome.  It is also related to or classified as organosulfonate oxoanion . It is also related to or classified as organic heterotricyclic compound, pyrrolidinone.
The molecule <smiles>CC(C)[C@@H]1C[C@@H](OC(=O)C2(C)OC2C)[C@@](C)(O)[C@]2(O)CCC(C)=C2C1=O</smiles> is Blumeaene M. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>CCC(C(=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 hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxybutanoic acid. It is a hydroxy fatty acyl-CoA and a short-chain fatty acyl-CoA. It derives from a 2-hydroxybutyric acid. It is a conjugate acid of a 2-hydroxybutanoyl-CoA(4-).
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CCC(=O)O)N</smiles> is a tripeptide composed of L-glutamic acid, L-isoleucine and L-valine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid, a L-isoleucine and a L-valine.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 1-[[(3S,9S,10S)-16-[[(cyclohexylamino)-oxomethyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)[C@@H]1C[C@H](OC(C)=O)[C@@](C)(O)[C@]2(O)CCC(C)=C2C1=O</smiles> is Blumeaene L. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>CC(=O)N(CCCC[C@@H](C(=O)O)NC(=O)CC(CC(=O)N[C@@H](CCCCN(C(=O)C)O)C(=O)O)(C(=O)O)O)O</smiles> is a L-lysine derivative. It has a role as a siderophore and an Escherichia coli metabolite. It is a conjugate acid of an aerobactinate(3-).
The molecule <smiles>C[C@H]1[C@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9O)O)[C@H](NC(=O)[C@H]([C@@H](C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)Cl)CO)O)O)(C)N)O</smiles> is a complex glycopeptide from Streptomyces orientalis. It inhibits a specific step in the synthesis of the peptidoglycan layer in the Gram-positive bacteria Staphylococcus aureus and Clostridium difficile. It has a role as an antimicrobial agent, an antibacterial drug and a bacterial metabolite. It derives from a vancomycin aglycone. It is a conjugate base of a vancomycin(1+).
The molecule <smiles>CC1=CC([N+](=C2C1=CC3=CC4=C(C=C(C=C4)N(C)C)C(C3=C2)(C)C)CCCC(=O)O)(C)C.[O-]Cl(=O)(=O)=O</smiles> is an organic heterotetracyclic compound and an organic perchlorate salt. It has a role as a fluorochrome. It contains an ATTO 635-2(1+).
The molecule <smiles>CC(C)[C@@H]1C[C@H](OC(=O)C(C)(O)C(C)O)[C@@](C)(O)[C@]2(O)CCC(C)=C2C1=O</smiles> is Blumeaene K, (rel)-. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>C1=CC(=C(C(=C1)O)S(=O)(=O)O)O</smiles> is a dihydroxybenzenesulfonic acid that is resorcinol in which the hydrogen ortho- to both of the hydroxy groups is replaced by a sulfonic acid group. It has a role as a metabolite. It derives from a resorcinol.
The molecule <smiles>CSCC[C@@H](C(=O)O)NC(=O)O</smiles> is a non-proteinogenic L-alpha-amino acid that is L-methionine in which one of the hydrogens attached to the amino group bas been replaced by a carboxy group. It is a L-methionine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a N-carboxy-L-methionine(2-).
The molecule <smiles>C12=C(C(C)=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O)C/C=C(/CCC(=O)[O-])\C)OC)COC2=O</smiles> is mycophenolate 7-O-beta-D-glucuronide(2-). It is also related to or classified as beta-D-glucosiduronate . It is also related to or classified as carbohydrate acid derivative anion.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 1-(4-chlorophenyl)-3-[(5S,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)[C@@H]1C[C@H](OC(=O)[C@]2(C)O[C@@H]2C)[C@@](C)(O)[C@]2(O)CCC(C)=C2C1=O</smiles> is Blumeaene E2. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=CC=CC3=CC=CC=C32)CO)O)O</smiles> is an N-acetyl-beta-D-glucosaminide in which the anomeric hydroxy hydrogen is replaced by a 1-naphthyl group. It has a role as a chromogenic compound. It is a member of naphthalenes and a N-acetyl-beta-D-glucosaminide. It derives from a 1-naphthol.
The molecule <smiles>CCC(=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</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of propionic acid. It has a role as a metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a coenzyme A and a propionic acid. It is a conjugate acid of a propionyl-CoA(4-).
The molecule <smiles>CCCCCCCCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H](O2)[C@@H](CO)O)O)O)O)O)O</smiles> is a disaccharide derivative that is the octyl glycoside of the disaccharide beta-D-galactofuranosyl-(1->6)-alpha-D-glucose. It is a glycoside and a disaccharide derivative.
The molecule <smiles>CC(C)[C@@H]1C[C@H](OC(=O)[C@@]2(C)O[C@H]2C)[C@@](C)(O)[C@]2(O)CCC(C)=C2C1=O</smiles> is Blumeaene E1. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>C[C@]12C[C@]34C[C@H]1C[C@@H]([C@H]3[C@](C(=O)C=C4)(C)CCC(=O)NC5=C(C=CC(=C5O)C(=O)O)O)O2</smiles> is a monocarboxylic acid amide obtained by the formal condensation of the amino group of 3-amino-2,4-dihydroxybenzoic acid with the carboxy group of the oxatetracyclic cage component. It is an antibiotic isolated from Streptomyces platensis and exhibits inhibitory activity against fatty acid synthase. It has a role as an antimicrobial agent, an EC 2.3.1.85 (fatty acid synthase) inhibitor, an antibacterial agent and a bacterial metabolite. It is a dihydroxybenzoic acid, a polycyclic cage, a cyclic ether, a cyclic ketone, an aromatic amide and a monocarboxylic acid amide.
The molecule <smiles>CN1C=NC=C1C[C@@H](C(=O)[O-])NC(=O)CC[NH3+]</smiles> is zwitterionic form of anserine. It has a role as an animal metabolite. It is a tautomer of an anserine.
The molecule <smiles>[NH3+]C(CC(O)C(O)C(=O)COP([O-])([O-])=O)C([O-])=O</smiles> is dianion of 2-amino-4,5-dihydroxy-6-oxo-7-(phosphonooxy)heptanoic acid having anionic carboxyl and phosphate groups and a protonated amino group. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CCC4=CC=CC=C4</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide. 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@@H](O[C@@H](C)[C@@H](O)[C@H](Br)C[C@H](Br)[C@]([H])(C[C@H]1Cl)O2)C=C=CBr</smiles> is Obtusallene X, (rel)-. It has the role of metabolite.  It is also related to or classified as allenes . It is also related to or classified as oxolanes.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is a mannosylated ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, with no hydroxylation at C-4 of the long-chain base or on the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an Ins-1-P-Cer(d18:0/24:0). It is a conjugate acid of a Man-beta1-2-Ins-1-P-Cer(d18:0/24:0)(1-).
The molecule <smiles>C(=C/C(=O)O)\\C(=C/C(=O)C(=O)O)\\[N+](=O)[O-]</smiles> is an oxo dicarboxylic acid that is 6-oxohepta-2,4-dienedioic acid substituted at position 4 by a nitro group. It is a C-nitro compound, an oxo dicarboxylic acid and a ketone. It is a conjugate acid of a 4-nitro-6-oxohepta-2,4-dienedioate.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C</smiles> is (4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-14-[[oxo-(propan-2-ylamino)methyl]amino]-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@H]4OS(=O)(=O)[O-])C)OS(=O)(=O)[O-]</smiles> is a 5alpha-androstan-3beta,17alpha-diol disulfate anion obtained by deprotonation of both sulfo groups of 5alpha-androstan-3beta,17alpha-diol disulfate. It is a conjugate base of a 5alpha-androstane-3beta,17alpha-diol disulfate.