mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(=O)O[C@H]1C[C@@]2([C@@H]3[C@@H](CC[C@@]2(C[C@H]1OC(=O)C)O)[C@]4(CC[C@@H]([C@]4(C(=O)[C@H]3O)C)C5=COC(=O)C=C5)O)C</smiles> is a defensive steroid lactone that is produced by males of the species Photinus pyralis. It is a 5beta-hydroxy steroid, a steroid ester, a 14beta-hydroxy steroid, an 11alpha-hydroxy steroid, a 12-oxo steroid, a member of 2-pyranones, a steroid lactone and a secondary alpha-hydroxy ketone. It derives from a hydride of a 5beta-bufanolide.
The molecule <smiles>C1[C@H]2[C@H](CO[C@@H]2C3=CC4=C(C=C3O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OCO4)[C@H](O1)C6=CC7=C(C=C6)OCO7</smiles> is a beta-D-glucoside that is sesaminol in which the hydroxy group at position 5 is substituted by a beta-D-glucopyranoside group. A metabolite found in sesame seeds. It has a role as a plant metabolite. It is a beta-D-glucoside, a furofuran and a member of benzodioxoles. It derives from a sesaminol.
The molecule <smiles>[H][C@]12[C@@H](OC(=O)CC)[C@@H](C)C[C@]1(OC(C)=O)[C@@H](OC(=O)c1ccccc1)[C@]1(C)OC[C@]3([C@H](OC(C)=O)C=C[C@H](C(C)=C)[C@@]13[H])[C@@H]2OC(C)=O</smiles> is Euphorbiaproliferin F. It has the role of metabolite. It is also related to or classified as benzoate ester.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC</smiles> is (3S,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1C[C@H]2[C@@H](C[C@H]3[C@H](O2)[C@H]([C@@H]([C@H]4[C@H](O3)[C@H]([C@@H]([C@]5(O4)C[C@@H](CO5)O)C)C)O)C)O[C@H]6C[C@@H]7[C@]([C@@H](C[C@@H]8[C@@H](O7)C/C=C\\C[C@@H]9[C@@H](O8)C=C[C@@H]2[C@@H](O9)C=C[C@@H]3[C@@H](O2)C[C@@H]2[C@@H](O3)[C@@H]([C@@H]3[C@@H](O2)CC=C[C@@H](O3)/C=C/[C@@H](CO)O)O)O)(O[C@@H]6C1)C</smiles> is a ciguatoxin comprising a sequence of twelve trans-fused six-, seven-, eight- and nine-membered rings and a spiro-fused five-membered ring. A commonly encountered fish toxin. It has a role as a metabolite.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(4S,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-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>CCCCCCCCCCCCCCCC(=O)OC\C=C(C)\C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C</smiles> is the 11-cis-isomer of retinyl palmitate. It has the role of human metabolite. Its functional parent is 11-cis-retinol.  It is also related to or classified as 11-cis-retinyl ester . It is also related to or classified as retinyl palmitate.
The molecule <smiles>C1=CC(=C(C(=C1)Cl)C(=O)O)Cl</smiles> is a chlorobenzoic acid carrying two chloro groups at positions 2 and 6 respectively. It has a role as a bacterial xenobiotic metabolite. It is a chlorobenzoic acid and a dichlorobenzene. It derives from a benzoic acid. It is a conjugate acid of a 2,6-dichlorobenzoate.
The molecule <smiles>[H][C@@]12C[C@](C)(OC(C)=O)[C@]1([H])[C@@]1([H])[C@@]3(C)OC[C@@]1([C@H](OC(C)=O)[C@@]1([H])[C@@H](OC(C)=O)[C@@H](C)C[C@]1(O)[C@H]3OC(=O)c1ccccc1)C(=O)[C@@H]2OC(=O)c1ccccc1</smiles> is Euphorbiaproliferin E. It has the role of metabolite. It is also related to or classified as benzoate ester.
The molecule <smiles>C/C(=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\C(=O)C(C)(C)OC)/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C(C(C)(C)OC)O</smiles> is a carotenoid ether that is spirilloxanthin substituted at positions 2 and 2' by oxo and hydroxy groups respectively. It is a carotenone, a carotenoid ether and a carotenol. It derives from a spirilloxanthin.
The molecule <smiles>[H]C1=C([H])C(C)(C)CC=C(C)CCC=C(C)C1</smiles> is alpha-humulene. It has the role of volatile oil component. It has the role of plant metabolite. It is also related to or classified as humulene.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)CCC)C)OC)C</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-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>CCCCCCCC/C=C\\CCCCCCCC(=O)NCCOP(=O)([O-])OC[C@@H](CO)O</smiles> is an N-acyl-sn-glycero-3-phosphoethanolamine(1-) in which the N-acyl group is specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It is a conjugate base of a N-oleoyl-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>[H][C@]12[C@@H](OC(=O)CC)[C@@H](C)C[C@]1(OC(C)=O)[C@@H](OC(=O)c1ccccc1)[C@]1(C)OC[C@@]3([C@@H]2OC(C)=O)C(=O)C=C[C@@H]([C@@]13[H])C(C)(C)OC(C)=O</smiles> is Euphorbiaproliferin D. It has the role of metabolite. It is also related to or classified as benzoate ester.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC(=O)O</smiles> is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and succinyl respectively. It is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine and a hemisuccinate. It derives from a succinic acid. It is a conjugate acid of a 1-hexadecyl-2-succinyl-sn-glycero-3-phosphocholine(1-).
The molecule <smiles>CCCCCCCCCCCC(O)CC(=O)O[C@@H]1[C@@H]([NH3+])C(O[C@H](CO)[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A nucleotide-sugar oxoanion that is the conjugate base of UDP-3-O-(3-hydroxytetradecanoyl)-D-glucosamine, having an  anionic diphosphate function and a protonated primary amino group. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>O(C1=C(C(O)=C(C(O)=C1O)C)C)C</smiles> is 6-methoxy-3,5-dimethylbenzene-1,2,4-triol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>O[C@@]1([C@]2([C@@]3([C@@](C(C(C)C([C@H]3O)=O)[H])(O[C@@]1([C@H](O)C2)[H])[H])CO)C)CSC[C@H](N)C(O)=O</smiles> is DON-13-S-cysteine. Its functional parent is deoxynivalenol. Its functional parent is L-cysteine. It is also related to or classified as trichothecene .
The molecule <smiles>C[C@H]1/C=C/C=C(\\C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N/N5CCN(CC5)C)/C</smiles> is a member of the class of rifamycins that is a a semisynthetic antibiotic derived from Amycolatopsis rifamycinica (previously known as Amycolatopsis mediterranei and Streptomyces mediterranei) It has a role as an EC 2.7.7.6 (RNA polymerase) inhibitor, a DNA synthesis inhibitor, an antitubercular agent, a leprostatic drug, an Escherichia coli metabolite, a protein synthesis inhibitor, a neuroprotective agent, an angiogenesis inhibitor, a pregnane X receptor agonist and an antineoplastic agent. It is a N-iminopiperazine, a N-methylpiperazine, a hydrazone, a cyclic ketal, a semisynthetic derivative and a member of rifamycins. It is a tautomer of a rifampicin zwitterion.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)OC(=C)C(=O)[O-]</smiles> is a UDP-N-acetyl-3-O-(1-carboxylatovinyl)-D-glucosamine(3-) in which the anomeric centre of the glucosamine fragment has alpha-configuration. It is a conjugate base of an UDP-N-acetyl-3-O-(1-carboxyvinyl)-alpha-D-glucosamine.
The molecule <smiles>[H][C@]12[C@@H](OC(=O)C(C)C)[C@@H](C)C[C@]1(OC(C)=O)[C@@H](OC(C)=O)[C@]1(C)OC[C@@]3([C@@H]2OC(C)=O)C(=O)C=C[C@@H]([C@@]13[H])C(C)(C)OC(C)=O</smiles> is Euphorbiaproliferin C. It has the role of metabolite. It is also related to or classified as oxolanes.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)OC[C@H](COP(=O)(O)OCCN)O</smiles> is a 1-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl. It has a role as a metabolite. It is a 1-acyl-sn-glycero-3-phosphoethanolamine and a lysophosphatidylethanolamine 22:6. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
The molecule <smiles>[O-]C(=O)CC[c-]1[nH]c[nH+]c1=O</smiles> is A monocarboxylic acid anion that is the conjugate base of 3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid and the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of 5-(2-carboxylatoethyl)-4-oxo-4,5-dihydro-1H-imidazol-5-ide. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=CC(=O)C2=C(C=C3C=C(C(=C(C3=C2O1)OC)C4=C5C(=C(C6=C4C=C(C=C6OC)OC)O)C(=O)CC(O5)(C)O)OC)O</smiles> is a dimeric naphthopyran with formula C32H28O11, originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite and an antibacterial agent. It is a biaryl, an aromatic ether, an aromatic ketone, a cyclic hemiketal, a cyclic ketone, a polyphenol and a naphtho-gamma-pyrone.
The molecule <smiles>[H][C@]12[C@@H](OC(=O)CCC)[C@@](C)(C[C@]1(OC(C)=O)[C@H](OC(=O)c1ccccc1)[C@]1(C)OC[C@]3([C@H](OC(C)=O)C=C[C@@H]([C@@]13[H])C(C)(C)OC(C)=O)[C@@H]2OC(C)=O)OC(=O)c1ccccc1</smiles> is Euphorbiaproliferin B, (rel)-. It has the role of metabolite.  It is also related to or classified as butyrate ester . It is also related to or classified as benzoate ester.
The molecule <smiles>CC(=O)NC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N)N)N)O)O</smiles> is an N(6')-acetylkanamycin derived from kanamycin B. It derives from a kanamycin B. It is a conjugate base of a N(6')-acetylkanamycin B(4+).
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)S(=O)(=O)C</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-5-methylsulfonyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 2-methoxy-N-[(4S,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-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>C/C=C\\1/C[C@H]([C@@](C(=O)OCC2=CC[NH+]3[C@H]2[C@@H](CC3)OC1=O)(C)O)C</smiles> is an organic cation obtained by protonation of the tertiary amino group of senecionine; major structure at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a senecionine.
The molecule <smiles>C1CC(=[N+](C1)CC2=C(C(=O)NC(=O)N2)Cl)N</smiles> is a carboxamidinium ion obtained by protonation of the amidine function of tipiracil. It is a conjugate acid of a tipiracil.
The molecule <smiles>[H][C@]12[C@@H](OC(=O)CC)[C@@](C)(C[C@]1(OC(C)=O)[C@H](OC(=O)C(C)C)[C@]1(C)OC[C@]3([C@H](OC(C)=O)C=C[C@@H]([C@@]13[H])C(C)(C)OC(C)=O)[C@@H]2OC(C)=O)OC(=O)C(C)C</smiles> is Euphorbiaproliferin A, (rel)-. It has the role of metabolite. It is also related to or classified as carbonyl compound.
The molecule <smiles>C#C[C@H]([C@@H](C(=O)O)N)O</smiles> is a non-proteinogenic L-alpha-amino acid that is L-propargylglycine which is carrying a hydroxy group at the 3R position. It has a role as an antimetabolite, an antibacterial agent, a bacterial metabolite and a fungal metabolite. It is a terminal acetylenic compound and a non-proteinogenic L-alpha-amino acid. It derives from a L-propargylglycine. It is a tautomer of a L-beta-ethynylserine zwitterion.
The molecule <smiles>[O-]C(=O)C(\Cl)=C/C=C(/Cl)C([O-])=O</smiles> is 2,5-dichloro-cis,cis-muconate(2-). Its functional parent is cis,cis-muconate. It is also related to or classified as 2,5-dichloromuconate(2-) .
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)CO</smiles> is A mineralocorticoid that is progesterone substituted at position 21 by a hydroxy group. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is progesterone. It is also related to or classified as primary alpha-hydroxy ketone .    It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as mineralocorticoid, 21-hydroxy steroid, 20-oxo steroid.
The molecule <smiles>O(C1=C(C(O)=C(C(O)=C1)C)CO)C</smiles> is 4-(hydroxymethyl)-5-methoxy-2-methylbenzene-1,3-diol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C(CCNC(=O)CC[C@@H](C(=O)O)N)C[C@@H](C(=O)O)N</smiles> is an N(6)-acyl-L-lysine derivative in which the acyl group is specified as gamma-glutamyl. It is a tautomer of an epsilon-(gamma-glutamyl)lysine dizwitterion.
The molecule <smiles>OC[C@@H]1COC(=N1)c1ccccc1O</smiles> is Nocazoline A. It has the role of metabolite. It is also related to or classified as phenols .
The molecule <smiles>C1=CC=C(C=C1)CCC(=O)O</smiles> is a monocarboxylic acid that is propionic acid substituted at position 3 by a phenyl group. It has a role as an antifungal agent, a human metabolite and a plant metabolite. It is a monocarboxylic acid and a member of benzenes. It derives from a propionic acid. It is a conjugate acid of a 3-phenylpropionate.
The molecule <smiles>CC(/C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C)=C\C=O</smiles> is A retinal having 2E,4Z,6E,8E-double bond geometry. It has the role of chromophore. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as retinal .
The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H]1C=C[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)OCC6=CC=CC=C6)CCN3C</smiles> is the 3-O-benzyl and 6-myristyl derivative of morphine, for which it is a prodrug. Myrophine is almost invariably used as the hydrochloride. It has a role as a prodrug and an opioid analgesic. It is a benzyl ether and a tetradecanoate ester. It derives from a morphine.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)OP(=O)([O-])[O-])O)O)OC(=O)CCCCCCCCCCCCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 4-phosphate(3-) in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as hexadecanoyl (palmitoyl). It is a conjugate base of a 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate).
The molecule <smiles>COc1ccc(cc1)\C=C1/N(C)C(=O)[C@H](Cc2ccccc2)NC1=O</smiles> is Nocazine C. It has the role of metabolite. It is also related to or classified as methoxybenzenes.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC(CNC1=CC=CC=C1)COC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC</smiles> is a carboxylic ester that is a modified acyl glycerol with linolenyl and linoleyl entities at C-1 and C-2, respectively; and an anilino moiety at C-3. It derives from a PAP, an alpha-linolenic acid and a linoleic acid.
The molecule <smiles>C1C(OC(=O)C2=C1C=CC=C2O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is a member of the class of dihydroisocoumarins that is hydrangenol attached to a beta-D-glucopyranosyl residue at position 4' via a glycosidic linkage. It has been isolated from the roots of Scorzonera judaica. It has a role as a metabolite and a plant metabolite. It is a beta-D-glucoside, a member of dihydroisocoumarins, a monosaccharide derivative and a member of phenols. It derives from a hydrangenol.
The molecule <smiles>COc1ccc(cc1)C=c1c(OC)nc(=Cc2ccccc2)c(=O)n1C</smiles> is Nocazine B. It has the role of metabolite. It is also related to or classified as aromatic ether, pyrazines.
The molecule <smiles>CC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)[O-])OO)O</smiles> is an icosanoid anion that is the conjugate base of (5S)-hydroperoxy-(18S)-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoic acid, arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It is a conjugate base of a (5S)-hydroperoxy-(18S)-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoic acid.
The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-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>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O</smiles> is A 11alpha-hydroxy steroid that is pregn-4-ene-3,20-dione substituted by a hydroxy group at position 11. Its functional parent is progesterone.   It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as 11alpha-hydroxy steroid, 20-oxo steroid.
The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CC[C@H](CCC1)O)C)C)CC(C)C</smiles> is Flavichalasine H. It has the role of fungal metabolite. It is also related to or classified as cytochalasin.
The molecule <smiles>CC1=C(C=CC(=C1)N)N</smiles> is a diamine in which the two amino groups are substituted into toluene at the 2- and 5-positions. It has a role as an allergen. It derives from a hydride of a toluene.
The molecule <smiles>COc1ccc(cc1)C=c1nc(OC)c(=Cc2ccc(OC)cc2)n(C)c1=O</smiles> is Nocazine A. It has the role of metabolite. It is also related to or classified as aromatic ether, pyrazines.
The molecule <smiles>C(CC(=O)N[C@@H](CCC(=O)N)C(=O)[O-])[C@@H](C(=O)[O-])[NH3+]</smiles> is a peptide anion that is the conjugate base of gamma-Glu-Gln, 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 has a role as a human metabolite. It is a conjugate base of a gamma-Glu-Gln.
The molecule <smiles>[H][C@]12CC[C@]([H])([C@H]([C@@H](O)C1)C(=O)OC)N2C</smiles> is the O-debenzoyl analogue of cocaine. It has the role of metabolite. It has the role of analgesic. It has the role of opioid analgesic. It has the role of central nervous system depressant. It has the role of peripheral nervous system drug. It has the role of mouse metabolite. Its functional parent is ecgonine. It is also related to or classified as methyl ester . It is also related to or classified as tropane alkaloid, tertiary amino compound.
The molecule <smiles>C1O[C@]21[C@]3([C@]45[C@@]([C@H]([C@@H](C)[C@@]([C@H]4O)(O)OC5)S(O)(=O)=O)(O[C@@]2([C@H](O)C3)[H])[H])C</smiles> is DON-sulfonate 3. Its functional parent is deoxynivalenol. It is also related to or classified as trichothecene .
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OC(=O)[C@H](CCC(=O)O)N)O)N</smiles> is an L-glutamyl ester obtained by formal condensation of the alpha-carboxy group of L-glutamic acid with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-glutamyl ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
The molecule <smiles>O1C(C(=CC=C1/C(=C/[C@@H](O)C)/C)CC)=O</smiles> is Nocapyrone G. It has the role of metabolite. It is also related to or classified as 2-pyranones.
The molecule <smiles>C[C@@H]1CC(=O)C=C2[C@]1(C[C@@H](CC2)C(=C)C)C</smiles> is a sesquiterpenoid that is 4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one which is substituted by methyl groups at positions 4 and 4a, and by an isopropenyl group at position 6 (the 4R,4aS,6R stereoisomer). It has a role as a plant metabolite, a fragrance and an insect repellent. It is a sesquiterpenoid, an enone and a carbobicyclic compound.
The molecule <smiles>[H][C@@]12CC3=C(C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C</smiles> is the 12-dehydro derivative of tetracycline. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as tetracyclines.
The molecule <smiles>C1CCC2CCCC2C1</smiles> is an ortho-fused bicyclic hydrocarbon comprising of a cyclohexane ring fused onto a cyclopentane ring. It is also related to or classified as ortho-fused bicyclic hydrocarbon.
The molecule <smiles>CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN</smiles> is a fully substituted dialkyl 1,4-dihydropyridine-3,5-dicarboxylate derivative, which is used for the treatment of hypertension, chronic stable angina and confirmed or suspected vasospastic angina. It has a role as an antihypertensive agent, a calcium channel blocker and a vasodilator agent. It is a dihydropyridine, a member of monochlorobenzenes, an ethyl ester, a methyl ester and a primary amino compound.
The molecule <smiles>O1C(C(=CC=C1/C(=C/CC)/C)C)=O</smiles> is Nocapyrone F. It has the role of metabolite. It is also related to or classified as 2-pyranones.
The molecule <smiles>C1(=C(C=C(C=C1Br)Cl)C(=O)NC(C2CC2)C)NC(=O)C=3N(N=C(C3)Br)C4=NC=CC=C4Cl</smiles> is A carboxamide resulting from the formal condensation of the carboxylic acid group of 3-bromo-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxylic acid with the primary amino group of 2-amino-3-bromo-5-chloro-N-(1-cyclopropylethyl)benzamide. It is also related to or classified as secondary carboxamide .      It is also related to or classified as organobromine compound . It is also related to or classified as pyrazoles, bromobenzenes, chloropyridine, cyclopropanes, monochlorobenzenes.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O)CO)O)O)CO)O)O</smiles> is an amino disaccharide consisting of beta-D-galactose having an N-acetyl-alpha-D-galactosaminyl residue attached at the 2-position. It is an amino disaccharide and a glycosylgalactose derivative.
The molecule <smiles>OC1CC(N=C1)C([O-])=O</smiles> is conjugate base of 1-pyrroline-3-hydroxy-5-carboxylic acid. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as 1-pyrrolinecarboxylate.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 4-methoxy-N-[(4R,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-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>C[C@@]1([C@@H]2C[C@@H]3CC[C@@]2(C=CC1=O)[C@H](C3=C)O)CCC(=O)NC4=C(C=CC(=C4O)C(=O)OC)O</smiles> is a polycyclic cage that is the methyl ester derivative of platencin A3. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ketone, a polycyclic cage, a secondary alcohol, an aromatic amide, a methyl ester and a secondary carboxamide. It derives from a platencin A3.
The molecule <smiles>O1C(C(=CC=C1/C(=C/CC)/C)CC)=O</smiles> is Nocapyrone E. It has the role of metabolite. It is also related to or classified as 2-pyranones.
The molecule <smiles>COc1cc2OCOc2c2CN(C)c3c(cc(O)c4cc5OCOc5cc34)-c12</smiles> is A benzophenanthridine alkaloid comprising dihydrochelirubine carrying a hydroxy substituent at the 12-position. Its functional parent is chelirubine. It is also related to or classified as benzophenanthridine alkaloid.
The molecule <smiles>CCCC(CC(=O)O)(C(=O)O)O</smiles> is a dicarboxylic acid that is malic acid (2-hydroxysuccinic acid) in which the hydrogen at position 2 is substituted by a propyl group. It is a dicarboxylic acid, a 3-hydroxy carboxylic acid and a 2-hydroxy carboxylic acid. It derives from a succinic acid.
The molecule <smiles>O=C(O)[C@@]1(O)[C@H](O[C@@H]([C@H]1O)CO)O[C@@H]2[C@@H](O)[C@H](NC)[C@@H](O[C@H]3[C@@](O)(C=O)[C@H](C)O[C@@H]3O[C@@H]4[C@H](O)[C@H](O)[C@H](N=C(N)N)[C@H]([C@@H]4N=C(N)N)O)O[C@H]2CO</smiles> is Ashimycin A. It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.