mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C/C(=C\\CC[C@]1([C@@H]2[C@@H]3C[C@@H]4C[C@]2(C[C@@]4(O3)C)C=CC1=O)C)/C(=O)N[C@@H](CCC(=O)N)C(=O)O</smiles> is a polycyclic cage compound isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a monocarboxylic acid and a dicarboxylic acid monoamide.
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)CC4=CC=NC=C4</smiles> is 1-cyclohexyl-3-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[C@H]([C@@H](C([O-])=O)[NH3+])(C1=CC=CC=C1)C</smiles> is an amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of (2S,3R)-beta-methylphenylalanine; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>C[C@H]1[C@@]2([H])CCC(C)=CC[C@]3(C)[C@@]([C@@H](C(C)C)CC3)([H])C=CC(C)=C2CC1</smiles> is A sesterterpene produced by a terpene synthase. It has the role of bacterial metabolite. It is also related to or classified as sesterterpene .
The molecule <smiles>CN(C(=O)N(CCC[C@@H](C(=O)[O-])[NH3+])O)N=O</smiles> is an L-citrulline derivative in which the delta-nitrogen atoms carries a hydroxy group, one of the omega-nitrogen atoms carries a methyl group and the other omega-nitrogen atoms carries a nitroso group; major species at pH 7.3. It is an amino acid zwitterion and a non-proteinogenic L-alpha-amino acid. It derives from a L-citrulline zwitterion.
The molecule <smiles>[C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)OC=2C3=C([C@@]4([C@]([C@]5([C@@](C(=O)CC5)(CC4)C)[H])(CC3)[H])[H])C=CC2O)O)O)O)C(=O)O</smiles> is A steroid glucosiduronic acid that is 4-hydroxyestrone having a single beta-D-glucuronic acid residue attached at position 4. Its functional parent is 4-hydroxyestrone. It is a conjugate acid of 4-hydroxyestrone 4-O-(beta-D-glucuronide)(1-).  It is also related to or classified as 17-oxo steroid . It is also related to or classified as beta-D-glucosiduronic acid, steroid glucosiduronic acid, 3-hydroxy steroid.
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)S(=O)(=O)C3=CC=CS3</smiles> is N-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2S)-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]-N-methyl-2-thiophenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC(=O)CCCC(CCCCCCC)C</smiles> is 5-methyl lauric acid. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>O[C@H]1[C@H](O)[C@@H](COP(O)(O)=O)O[C@H](OP(O)(O)=O)[C@@H]1O</smiles> is A D-glucose 1,6-bisphosphate in which both phosphate groups are monophosphates. It has the role of Escherichia coli metabolite. It has the role of human metabolite. Its functional parent is alpha-D-glucose. It is a conjugate acid of alpha-D-glucose 1,6-bisphosphate(4-). It is also related to or classified as D-glucose 1,6-bisphosphate .
The molecule <smiles>OC(=O)CCCCCC(CCCCC)C</smiles> is 7-methyl lauric acid. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CC[C@@H](C(C)C)O)C)C</smiles> is a sterol ester that is the 3-linoleoyl derivative of (24S)-24-hydroxycholesterol. It is a sterol ester and a 24-hydroxy steroid. It derives from a linoleic acid.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is A polyprenyl glycosyl phosphate having alpha-D-galactopyranose as the glycosyl fragment. It is a conjugate acid of alpha-D-galactosyl undecaprenyl diphosphate(2-). It is also related to or classified as polyprenyl glycosyl phosphate.
The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C(=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C=C4)O)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]</smiles> is A steroid glucosiduronic acid that is 4-hydroxyestrone having a single beta-D-glucuronic acid residue attached at position 3. Its functional parent is 4-hydroxyestrone. It is a conjugate acid of 4-hydroxyestrone 3-O-(beta-D-glucuronide)(1-).  It is also related to or classified as 17-oxo steroid . It is also related to or classified as beta-D-glucosiduronic acid, steroid glucosiduronic acid, 4-hydroxy steroid.
The molecule <smiles>OC(=O)CC(CCCCCCCCCCCC(CCCCCCC)C)C</smiles> is 3,15-dimethyl-docosanoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>OC(=O)CCCC(O)=O</smiles> is an alpha,omega-dicarboxylic acid that is a linear five-carbon dicarboxylic acid. It has the role of human metabolite. It has the role of Daphnia magna metabolite. It is a conjugate acid of glutarate. It is a conjugate acid of glutarate(1-). It is also related to or classified as dicarboxylic fatty acid, alpha,omega-dicarboxylic acid.
The molecule <smiles>[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\C2=C/C=C1/C[C@@H](O)CCC1=C)[C@H](C)CC[C@H](C)C(C)C</smiles> is it is present in mushrooms. It has the role of fungal metabolite. It is also related to or classified as vitamin D, seco-ergostane.
The molecule <smiles>CC(C)N(C1=CC=CC=C1)C(=O)CCl</smiles> is an anilide that consists of 2-chloroacetanilide bearing an N-isopropyl substituent. It has a role as a herbicide, an environmental contaminant and a xenobiotic. It is an anilide, an organochlorine compound and a monocarboxylic acid amide.
The molecule <smiles>[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)SCC(OC)=N</smiles> is A thioglycoside in which alpha-D-mannopyranosyl-(1->6)-1-thio-alpha-D-mannopyranose is glycosylated at sulfur with a 2-imino-2-methoxyethyl group. It is also related to or classified as thioglycoside.
The molecule <smiles>CC(C)N(C1=CC=CC=C1)C2=CC=C(C=C2)NC(=O)CCl</smiles> is 2-chloro-N-[4-(N-propan-2-ylanilino)phenyl]acetamide. It is also related to or classified as aromatic amine, tertiary amino compound.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CNC</smiles> is 1-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)OC1=C(C=C2C(C3=CC(=C(C=C3OC2=C1)OC(=O)C)Cl)C4=C(C=C(C=C4)CCl)C(=O)OC(=O)C)Cl</smiles> is a member of the class of xanthenes that is the acetic anhydride of dihydrofluorescein diacetate carrying additional chloro substituents at positions 2 and 7 as well as a chloromethyl substituent meta to the anhydride function. It is a member of xanthenes, an acetate ester, an organochlorine compound and an acyclic carboxylic anhydride. It derives from a fluorescein.
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)S(=O)(=O)C3=CC=C(C=C3)F</smiles> is N-[[(3R,9R,10S)-16-(dimethylamino)-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]-4-fluoro-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O)CO)O)O)O)SCC(OC)=N</smiles> is A thioglycoside in which alpha-D-arabinofuranosyl-(1->6)-1-thio-alpha-D-mannopyranose is glycosylated at sulfur with a 2-imino-2-methoxyethyl group. It is also related to or classified as thioglycoside.
The molecule <smiles>OC[C@H]1O[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1O</smiles> is alpha-D-glucose 3-phosphate. Its functional parent is alpha-D-glucose. It is also related to or classified as D-glucopyranose 3-phosphate .
The molecule <smiles>COc1cccc2c(O)cc(nc12)C(O)=O</smiles> is A quinolinemonocarboxylic acid that is kynurenic acid which is substituted by a methoxy group at position 8. It has the role of metabolite. It has the role of carcinogenic agent. It has the role of mouse metabolite. Its functional parent is kynurenic acid. It is also related to or classified as quinolinemonocarboxylic acid, aromatic ether, monohydroxyquinoline.
The molecule <smiles>C[C@H]1[C@@]2([H])CCC(C)=CC[C@]3(C)[C@@]([C@@H](C(C)C)CC3)([H])CC=C(C)C2=CC1</smiles> is A sesterterpene produced by terpene sythase from Lentzea atacamensis. It has the role of bacterial metabolite. It is also related to or classified as sesterterpene .
The molecule <smiles>OC(=O)CCCCC(CCCCCC)C</smiles> is 6-methyl lauric acid. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>C[C@]12CC[C@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5CC(CC[C@@]5(CC[C@]43C)C(=O)O)(C)C)C)(C)C=O)O</smiles> is a pentacyclic triterpenoid that is oleana-11,13(18)-diene substituted by a alpha-hydroxy group at position 3, an oxo group at position 23 and a carboxy group at position 28. Isolated from the leaves and twigs of Fatsia polycarpa, it exhibits anti-HBV activity. It has a role as an anti-HBV agent, a plant metabolite and an antibacterial agent. It is a hydroxy monocarboxylic acid, a pentacyclic triterpenoid and an aldehyde. It derives from a hydride of an oleanane.
The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O)C(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]</smiles> is A steroid glucosiduronic acid that is 2-hydroxyestrone having a single beta-D-glucuronic acid residue attached at position 2. Its functional parent is 2-hydroxyestrone. It is a conjugate acid of 2-hydroxyestrone 2-O-(beta-D-glucuronide)(1-).  It is also related to or classified as 17-oxo steroid . It is also related to or classified as beta-D-glucosiduronic acid, steroid glucosiduronic acid, 3-hydroxy steroid.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO)C)CN(C)C</smiles> is 1-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC(=O)CC(CCCCCCCCC)C</smiles> is 3-methyl lauric acid. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>c1cc2nc1cc1ccc(cc3ccc(cc4ccc2[nH]4)[nH]3)[nH]1</smiles> is A tetrapyrrole fundamental parent that is the octadehydro drivative of corrin. It is also related to or classified as corroles, tetrapyrrole fundamental parent.
The molecule <smiles>CO[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</smiles> is a cyclitol ether that is D-myo-inositol carrying methyl and alpha-D-galactosyl substituents at positions 4 and 3 respectively. It is an alpha-D-galactoside, a monosaccharide derivative and a cyclitol ether. It derives from a myo-inositol.
The molecule <smiles>OC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A D-glucopyranose 1-phosphate in which the anomeric centre has alpha-configuration. Its functional parent is alpha-D-glucose. It is a conjugate acid of alpha-D-glucose 1-phosphate(2-). It is also related to or classified as D-glucopyranose 1-phosphate .
The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)SCC(OC)=N</smiles> is A thioglycoside in which 1-thio-alpha-D-mannopyranose is glycosylated at sulfur with a 2-imino-2-methoxyethyl group. It is also related to or classified as thioglycoside.
The molecule <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H](CCCCO1)C)[C@H](C)CO)C</smiles> is (3S,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-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>COC1=C(C=CC(=C1)/C=C/C(=O)NCCCCN=C(N)N)O</smiles> is a member of the class of cinnamamides obtained by formal condensation of the carboxy group of ferulic acid with the amino group of agmatine. It has a role as an antifungal agent, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and a plant metabolite. It is an alkaloid and a 4-hydroxy-3-methoxycinnamoylagmatine. It derives from an agmatine and a ferulic acid.
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)S(=O)(=O)C3=CC=CS3</smiles> is N-[[(3R,9S,10R)-16-(dimethylamino)-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]-N-methyl-2-thiophenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C2CCC(C)=CC[C@]3(C)[C@@]([C@@H](C(C)C)CC3)([H])CC=C(C)[C@@]2([H])CC1</smiles> is A sesterterpene produced by a sesterterpene synthase from Lentzea atacamensis. It has the role of bacterial metabolite. It is also related to or classified as sesterterpene .
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC5=C(C[C@]34C)C=NO5</smiles> is a 17beta-hydroxy steroid and a terminal acetylenic compound. It has a role as an anti-estrogen and an estrogen antagonist. It derives from a hydride of a pregnane.
The molecule <smiles>C1=CC=C(C=C1)C2=NN(C=C2C(=O)OCC(=O)NC3=C(C=C(C=N3)Cl)Cl)C4=CC=CC=C4</smiles> is 1,3-diphenyl-4-pyrazolecarboxylic acid [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] ester. It is also related to or classified as pyrazoles, ring assembly.
The molecule <smiles>[H][Bi]([H])[H]</smiles> is bismuthane. It is also related to or classified as mononuclear parent hydride, bismuth hydride.
The molecule <smiles>CCC(CCCCCCCCCCCCC(=O)[O-])O</smiles> is a hydroxy fatty acid anion that is the conjugate base of 14-hydroxypalmitic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 14-hydroxypalmitic acid.
The molecule <smiles>O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A D-glucopyranose 6-phosphate where alpha-D-glucose is the sugar component. It has the role of mouse metabolite. Its functional parent is alpha-D-glucose. It is a conjugate acid of alpha-D-glucose 6-phosphate(2-). It is also related to or classified as D-glucopyranose 6-phosphate .
The molecule <smiles>[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)COC(C)=O)OC(C)=O)OC(C)=O)OC(=O)C)OC(C)=O)OC(C)=O)OC(C)=O)SCC#N</smiles> is A thioglycoside in which 2,3,4,6-tetra-O-acetyl-alpha-D-mannopyranosyl-(1->6)-2,3,4-tri-O-acetyl-1-thio-alpha-D-mannopyranose is glycosylated at sulfur with a cyanomethyl group. It is also related to or classified as thioglycoside.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is 1-[(3R,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-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-16-yl]-3-(4-fluorophenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C=1N(C(NC(C1)=O)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)C)[NH3+])O)O)(=O)[O-])(=O)[O-]</smiles> is major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>Nc1ncnc2[nH]nnc12</smiles> is A triazolopyrimidine that is [1,2,3]triazolo[4,5-d]pyrimidine bearing an amino substituent at position 7. It has the role of Mycoplasma genitalium metabolite. It has the role of EC 1.17.3.2 (xanthine oxidase) inhibitor. It is also related to or classified as aromatic amine, triazolopyrimidines, nucleobase analogue.
The molecule <smiles>C(CNC(=S)S)NC(=S)S</smiles> is a dithiocarbamic acid resulting from the formal addition of a molecule of carbon disulfide to each amino group of ethylenediamine. It derives from an ethylenediamine. It is a conjugate acid of an ethylenebis(dithiocarbamate).
The molecule <smiles>COc1c([O-])cc(O)c2c1oc(cc2=O)-c1ccccc1</smiles> is the  flavonoid oxoanion formed by deprotonation of the 7-hydroxy function of wogonin.  Major structure at pH 7.3. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>OC(=O)C(CCCCCCCCCC)C</smiles> is 2-methyl lauric acid. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>CCCCC/C=C\\C[C@@H](/C=C/CCCCCCC(=O)[O-])OO</smiles> is an unsaturated fatty acid anion that is the conjugate base of (8E,10S,12Z)-10-hydroperoxyoctadeca-8,12-dienoic acid, obtained by deprotonation of the carboxy group. It is a hydroperoxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a hydroperoxy polyunsaturated fatty acid anion. It is a conjugate base of an (8E,10S,12Z)-10-hydroperoxyoctadeca-8,12-dienoic acid. It is an enantiomer of an (8E,10R,12Z)-10-hydroperoxy-8,12-octadecadienoate.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is 4,4,4-trifluoro-N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2O[C@@H]([C@H]([C@@H]2OC(C)=O)OC(C)=O)COC(C)=O)OC(C)=O)OC(C)=O)OC(C)=O)SCC#N</smiles> is A thioglycoside in which  2,3,5-tri-O-acetyl-alpha-D-arabinofuranosyl-(1->6)-2,3,4-tri-O-acetyl-alpha-D-thiomannopyranose is glycosylated at sulfur with a cyanomethyl group. It is also related to or classified as thioglycoside.
The molecule <smiles>C1C\C2=C\C3=N\C(CC3)=C/C3=N/C(CC3)=C\C3=NC(CC3)C1N2</smiles> is A tetrapyrrole fundamental parent that is the core macrocycle of vitamin B12. It has the role of cofactor. It is also related to or classified as corrins, tetrapyrrole fundamental parent.
The molecule <smiles>OC(=O)CCCCCCC(CCCC)C</smiles> is 8-methyl lauric acid. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>C[C@H]1[C@@H]2CC=C3[C@@H]4CC[C@@H]([C@]4(CC[C@@H]3[C@]2(C[C@H]([C@@H]1O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)OC(=O)C)C)C)[C@@H](CCC(=C)C(C)C)C(=O)O</smiles> is a steroid saponin that is 4-methylergosta-7,24(28)-dien-21-oic acid attached to an acetyloxy group at position 2, and a alpha-L-rhamnopyranosyloxy group at position 3 (the 2alpha,3beta,4alpha,5alpha stereoisomer). It has been isolated from the roots of Breynia fruticosa. It has a role as a plant metabolite. It is a steroid acid, a deoxymannose derivative, a steroid ester, a steroid saponin, an acetate ester and a monocarboxylic acid. It derives from an alpha-L-rhamnopyranose.
The molecule <smiles>O=C(CCCCCCCC(O)=O)C</smiles> is 9-oxo capric acid. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>O=c1cc[nH]c(=O)[nH]1</smiles> is A common and naturally occurring pyrimidine nucleobase in which the pyrimidine ring is substituted with two oxo groups at positions 2 and 4. Found in RNA, it base pairs with adenine and replaces thymine during DNA transcription. It has the role of prodrug. It has the role of allergen. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It has the role of Daphnia magna metabolite. It is also related to or classified as pyrimidine nucleobase . It is also related to or classified as pyrimidone.
The molecule <smiles>O=C(CCCCCCCCCC(O)=O)CCCC</smiles> is 11-keto pentadecanoic acid. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>COC(=O)C1=CC=CC=C1O</smiles> is a benzoate ester that is the methyl ester of salicylic acid. It has a role as a flavouring agent, a metabolite and an insect attractant. It is a benzoate ester and a member of salicylates. It derives from a salicylic acid.
The molecule <smiles>CC[Hg]Sc1ccccc1C(O)=O</smiles> is ethylmercurithiosalicylic acid. It is a conjugate acid of ethylmercurithiosalicylate. It is also related to or classified as alkylmercury compound.
The molecule <smiles>OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is the beta-anomer of alpha-D-glucosyl-(1->3)-D-mannopyranose. It has the role of human metabolite. It is also related to or classified as alpha-D-glucosyl-(1->3)-D-mannopyranose .
The molecule <smiles>[H]C(=O)c1[nH]c(Cc2[nH]c3\C([C@@H](C(=O)OC)C(=O)c3c2C)=C2/N=C(CC3NC(=O)C(C=C)=C3C)[C@@H](C)[C@@H]2CCC(O)=O)c(CC)c1C</smiles> is A member of the class of  bilenes that is red chlorophyll catabolite in which a methylene group is introduced at position 1 via the reduction of a double bond. It is an intermediate of chlorophyll breakdown in plants. It has the role of plant metabolite. Its functional parent is bilene-b. It is a conjugate acid of primary fluorescent chlorophyll catabolite(1-). It is also related to or classified as bilenes.
The molecule <smiles>C1C2C(C(=O)C3C(O2)NC4=C(N3)C(=O)NC(=N4)N)OP(=O)(O1)O</smiles> is a linear-fused organic heterotetracyclic compound consisting of a [1,3,2]dioxaphosphinane fused to a pyran-4-one ring which is in turn fused to a pteridine ring system. It is an organic heterotetracyclic compound, an oxacycle and an organonitrogen heterocyclic compound. It is a conjugate acid of a precursor Z(1-).
The molecule <smiles>C(SC)C[C@H](C(=O)O)NC(=O)N</smiles> is an N-carbamoyl-D-alpha-amino acid derived from D-methionine. It is a conjugate acid of N-carbamoyl-D-methioninate. It is also related to or classified as N-carbamoyl-D-alpha-amino acid . It is also related to or classified as D-methionine derivative.
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)C(=O)NC3=CC=C(C=C3)OC</smiles> is 1-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2S)-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]-3-(4-methoxyphenyl)-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][Bi+]([H])([H])[H]</smiles> is bismuthonium. It is a conjugate acid of bismuthane. It is also related to or classified as bismuth hydride, onium cation.
The molecule <smiles>C(=O)(O)O</smiles> is a carbon oxoacid and a chalcocarbonic acid. It has a role as a mouse metabolite. It is a conjugate acid of a hydrogencarbonate.
The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(C)=O)OC(C)=O)OC(C)=O)SCC#N</smiles> is A thioglycoside in which 2,3,4,6-tetra-O-acetyl-1-thio-D-alpha-mannopyranose is glycosylated at sulfur with a cyanomethyl group. It is also related to or classified as thioglycoside.
The molecule <smiles>C1COc2ccccc2C1</smiles> is A benzopyran consisting of a pyran ring having a benzene ring ortho-fused across positions 2 and 3. It is also related to or classified as chromanes.
The molecule <smiles>C1=CC=[NH+]C(=C1)CCl</smiles> is a pyridinium ion obtained by protonation of the nitrogen of 2-(chloromethyl)pyridine. It is a conjugate acid of a 2-(chloromethyl)pyridine.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.