mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(CCCCCC/C=C\\CCCCCCCC(=O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is (9Z)-octadec-9-enoic acid (oleic acid) in which a hydrogen at position 17 has been replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a long-chain fatty acid and a hydroxy monounsaturated fatty acid. It derives from an oleic acid. It is a conjugate acid of a (9Z)-17-hydroxyoctadec-9-enoate.
The molecule <smiles>Nc1ccccc1O</smiles> is the aminophenol which has the single amino substituent located ortho to the phenolic -OH group. It has the role of bacterial metabolite. It is also related to or classified as aminophenol .
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)NC(C)=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>OC(=O)CCCCCCCCCCCCCCCCC/C=C\CC</smiles> is 19Z-docosenoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>CC(=O)OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O</smiles> is an O-acyl carbohydrate consisting of maltose carrying an anomeric O-acetyl substituent. It is an O-acyl carbohydrate and a disaccharide derivative. It derives from a maltose.
The molecule <smiles>C1(=C(OC(C1=O)CC)C)O</smiles> is A member of the class of furans that is furan-3(2H)-one carrying additional ethyl, hydroxy and methyl substituents at positions 2, 4 and 5 respectively. A key aroma compound in soy sauce and fish sauce. It has the role of Saccharomyces cerevisiae metabolite.  It is also related to or classified as enol . It is also related to or classified as furans, cyclic ketone.
The molecule <smiles>I[Hg]I</smiles> is A mercury coordination entity composed of mercury and iodine with formula HgI2. It is also related to or classified as mercury coordination entity.
The molecule <smiles>O=C1O[C@H]([C@@H](NC(=O)[C@@H](O)[C@@H](O)[C@@H](N)CC(=O)O)CC(C)C)CC=2C1=C(O)C=CC2</smiles> is AI-77-B. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>OC(=O)CCCCCCCCCCCCC/C=C/CCCCCC</smiles> is 15-docosenoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>CC(=O)N[C@@H](CCCC(=O)[O-])C(=O)[O-]</smiles> is an N-acyl-L-alpha-amino acid anion arising from deprotonation of both carboxy groups of N-acetyl-L-2-aminoadipic acid; major species at pH 7.3. It has a role as a metabolite. It is a N-acyl-L-alpha-amino acid anion and a dicarboxylic acid dianion. It is a conjugate base of a N-acetyl-L-2-aminoadipic acid.
The molecule <smiles>C1(=C(O/C(/C1=O)=C/C)C)O</smiles> is A member of the class of furans that is (2E)-2-ethylidenefuran-3(2H)-one carrying additional hydroxy and methyl substituents at positions 4 and 5 respectively. It has the role of Saccharomyces cerevisiae metabolite.  It is also related to or classified as enol .  It is also related to or classified as enone . It is also related to or classified as furans, cyclic ketone.
The molecule <smiles>CC1=C(SC2=C1CN(CN2C(=O)C3=CC=CO3)CC4=CC=NC=C4)C</smiles> is [5,6-dimethyl-3-(pyridin-4-ylmethyl)-2,4-dihydrothieno[2,3-d]pyrimidin-1-yl]-(2-furanyl)methanone. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>OC(=O)CCC/C=C\CCCCCCCCCCCCCCCC</smiles> is 5Z-docosenoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>COC1=C2C(=C3C4=C(C=CC(=C4OC)O)C(=O)C5=NC=CC1=C35)OCO2</smiles> is an isoquinoline alkaloid that is 4,5,6,6a-tetradehydronoraporphin-7-one substituted by a methylenedioxy group across positions 1 and 2, methoxy groups at positions 3 and 11 and a hydroxy group at position 10. Isolated from the roots of Lindera chunii, it exhibits anti-HIV activity. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is an isoquinoline alkaloid, an organic heteropentacyclic compound, a cyclic ketone, a member of phenols, an aromatic ether and an oxacycle. It derives from an aporphine.
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)CCC(F)(F)F</smiles> is N-[[(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]-4,4,4-trifluoro-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[NH3+][C@H](C(=O)[O-])CC(N[C@@H](CCCNC(=[NH2+])N)C([O-])=O)=O</smiles> is A dipeptide zwitterion obtained by transfer of two protons from the carboxy to the amino and guanidino groups of beta-Asp-Arg; major species at pH 7.3. It is also related to or classified as dipeptide zwitterion .
The molecule <smiles>CC1(CC(=NNC(=O)C2=CN=CC=C2)CC(=O)C1)C</smiles> is N-[(3,3-dimethyl-5-oxocyclohexylidene)amino]-3-pyridinecarboxamide. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>OC(=O)[C@@H](C[C@@H](CCCCCCCCCCCCCCCCCC)C)C</smiles> is Mycocerosic acid (C24). It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is d-Galactopyranose having alpha-configuration at the anomeric centre. It has the role of mouse metabolite. It is also related to or classified as D-galactopyranose .
The molecule <smiles>OC(=O)CCCCCCCCCCCCC/C=C\CCCCCC</smiles> is 15Z-docosenoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>COC1=C(C=C2C=NC=CC2=C1)OC</smiles> is a member of the class of isoquinolines carrying two methoxy substituents at positions 6 and 7. It has a role as a plant metabolite. It is an isoquinoline alkaloid and a member of isoquinolines.
The molecule <smiles>C1[C@H]2[C@@H]([C@H](O[C@@H]1O2)/C=C/[C@H](CCC(CC)O)O)C/C=C\CCCC([O-])=O</smiles> is A thromboxane anion that is the conjugate base of 18-hydroxythromboxane A2, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is thromboxane A2(1-). It is also related to or classified as thromboxane anion.
The molecule <smiles>CCCC(C)C1(CC)C(=O)NC(=O)NC1=O</smiles> is A member of the class of barbiturates, the structure of which is that of barbituric acid substituted at C-5 by ethyl and sec-pentyl groups. It has the role of GABAA receptor agonist. It is also related to or classified as barbiturates .
The molecule <smiles>OC[C@H]1O[C@H](OC[C@@H](O)COP(O)(O)=O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A galactosylglycerol phosphate compond having an alpha-D-galactosyl residue attached to the 1-position of an sn-glycerol 3-phosphate. It is a conjugate acid of 1-alpha-D-galactosyl-sn-glycerol 3-phosphate(2-). It is also related to or classified as galactosylglycerol phosphate.
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)NC(CCC(C([O-])=O)=O)=O)O)NC(C)=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>C1C(C(=O)C2=C(O1)C=C(C=C2)O)C3=CC=C(C=C3)O</smiles> is a hydroxyisoflavanone that is isoflavanone carrying two hydroxy substituents located at positions 4' and 7. It has a role as a metabolite.
The molecule <smiles>C1[C@H]2[C@@H]([C@H](O[C@@H]1O2)/C=C/[C@H](CCCC(C)O)O)C/C=C\CCCC(=O)[O-]</smiles> is A thromboxane anion that is the conjugate base of 19-hydroxythromboxane A2, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is thromboxane A2(1-). It is also related to or classified as thromboxane anion.
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H]1O</smiles> is an amino trisaccharide consisting of two D-galactose residues, linked alpha(1->3), and an N-acetyl-D-glucosamine residue, linked beta(1->4), at the reducing end. It has the role of allergen. It is also related to or classified as glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>CC1=CC(=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N)C=CC1=[NH2+]</smiles> is an iminium ion obtained by protonation of the imino group of rosanilin free base. It is a conjugate acid of a rosanilin free base.
The molecule <smiles>O1/C(/C[C@]2([C@@]1(C[C@H]([C@@H]2/C=C/[C@H](CCCC(C)O)O)O)[H])[H])=C\CCCC([O-])=O</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of 19-hydroxyprostaglandin I2, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is prostaglandin I2(1-). It is also related to or classified as prostaglandin carboxylic acid anion.
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-galactopyranose 1-phosphate having alpha-configuration at the anomeric centre. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. Its functional parent is alpha-D-galactose. It is a conjugate acid of alpha-D-galactose 1-phosphate(2-). It is also related to or classified as alpha-D-hexose 1-phosphate . It is also related to or classified as D-galactopyranose 1-phosphate .
The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is a lysophosphatidylcholine 14:0 in which the acyl group specified is myristoyl. The major species at pH 7.3. It is a lysophosphatidylcholine 14:0, a 1-O-acyl-sn-glycero-3-phosphocholine and a tetradecanoate ester.
The molecule <smiles>O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O</smiles> is trianion of xanthosine 5'-diphosphate arising from deprotonation of all three OH groups of the diphosphate. It is also related to or classified as xanthosine 5'-phosphate, organophosphate oxoanion.
The molecule <smiles>OC(=O)[C@H](C[C@H](CCCCCCCCCCCCCCCCCC)C)C</smiles> is Mycosanoic acid (C24). It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>C1=CC(=CN=C1)C2=CC(=CC(=O)O2)[O-]</smiles> is an enolate resulting from the deprotonation of the hydroxy group of 4-hydroxy-6-(pyridin-3-yl)-2H-pyran-2-one. Major species at pH 7.3. It is a conjugate base of a 4-hydroxy-6-(pyridin-3-yl)-2H-pyran-2-one.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3R,9R,10R)-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]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC(=O)C(CC(CCCCCCCCCCCCCCCCCC)C)C</smiles> is 2,4-dimethyl-docosanoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>C[C@H]1[C@H]2C(=O)C[C@]3([C@@](O2)([C@H]([C@H](O3)C)C(=O)[O-])O[C@@H]1[C@H](C)/C=C(\\C)/C=C/C(=C\\4/C(=O)CNC4=O)/[O-])C</smiles> is a monocarboxylic acid anion that is a dianion resulting from the deprotonation of the carboxy group and the enol group of nocamycin E. The major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a nocamycin E.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO)C)CNC</smiles> is 4-fluoro-N-[(3R,9R,10S)-12-[(2R)-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]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Br[Hg]Br</smiles> is A mercury coordination entity composed of mercury and bromine with the formula HgBr2. It is also related to or classified as mercury coordination entity.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3S,9R,10S)-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]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C([C@H](O)[C@H](O)[C@@H](O)CO)=O</smiles> is an L-lyxose in open-chain aldehyde form. It is also related to or classified as L-lyxose.
The molecule <smiles>CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)[C@@H]2CC(=O)C3=C(O2)C(=C(C=C3)O)CC=C(C)C)C</smiles> is a dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 7 and 4' and prenyl groups at positions 3' and 5' respectively. It has a role as a plant metabolite. It is a dihydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4</smiles> is N-[(3S,9S,10S)-9-[[1,3-benzodioxol-5-ylmethyl(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]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O1[C@@H]([C@H]([C@H]([C@@H]1N2C(=C[NH+]=C2)N)O)O)COP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups as well as protonation of the endocyclic nitrogen at position 3 in the imidazole ring of 5-amino-1-(5-phospho-beta-D-ribosyl)imidazole. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[Sn](C)(C)C</smiles> is an organotin compound carrying four methyl groups. It has the role of NMR chemical shift reference compound. It is also related to or classified as organotin compound.
The molecule <smiles>O=C(CCCCCCCCCCCC(O)=O)C</smiles> is 13-keto myristic acid. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>C([C@@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O</smiles> is conjugate base of L-arabinonic acid. It is a conjugate base of a L-arabinonic acid. It is an enantiomer of a D-arabinonate.
The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@H](CCCCO1)C)[C@H](C)CO)C</smiles> is N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>ClCCCCl</smiles> is A chloroalkane that is propane in which a hydrogen from each of the terminal methyl groups has been replaced by a chlorine. It has the role of nematicide. It has the role of environmental contaminant.  It is also related to or classified as chloroalkane . It is also related to or classified as chlorohydrocarbon.
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)C(=O)C4=CC=NC=C4</smiles> is N-[[(3R,9S,10R)-16-[[cyclohexyl(oxo)methyl]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]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C(CCCCCCCCC(O)=O)CCCC</smiles> is 10-keto myristic acid. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O</smiles> is a tertiary amino compound that is N,N-dimethylethanamine substituted at position 1 by a 1-hydroxycyclohexyl and 4-hydroxyphenyl group. It is a metabolite of the drug venlafaxine. It has a role as a marine xenobiotic metabolite, a drug metabolite and an antidepressant. It is a member of cyclohexanols, a member of phenols and a tertiary amino compound.
The molecule <smiles>CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1</smiles> is A member of the class of barbiturates taht is barbituric acid substituted at N-1 by methyl and at C-5 by methyl and cyclohex-1-enyl groups. Its functional parent is barbituric acid. It is also related to or classified as barbiturates .
The molecule <smiles>CC(=CCC1=C(C(=CC(=C1)C(=O)O)OC)O)C</smiles> is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted with a methoxy group at C-3 and a polyprenyl chain of unspecified length at C-5. It is an olefinic compound, a monohydroxybenzoic acid and a methoxybenzoic acid. It is a conjugate acid of a 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoate.
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)S(=O)(=O)C</smiles> is N-[(3R,9R,10R)-12-[(2R)-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]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is 1-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-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>CCC(CC/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)O)O)O)O</smiles> is a leukotriene that is leukotriene B4 carrying an additional hydroxy substituent at position 18. It has a role as a mouse metabolite. It is a leukotriene, a long-chain fatty acid, a secondary allylic alcohol, a triol and a hydroxy polyunsaturated fatty acid. It derives from a leukotriene B4. It is a conjugate acid of a 18-hydroxyleukotriene B4(1-).
The molecule <smiles>[O-][N+](=O)c1ccc2NC(=O)CN=C(c3ccccc3Cl)c2c1</smiles> is 1,3-Dihydro-2H-1,4-benzodiazepin-2-one in which the hydrogens at positions 5 and 7 are substituted by 2-chlorophenyl and nitro groups, respectively. It is used in the treatment of all types of epilepsy and seizures, as well as myoclonus and associated abnormal movements, and panic disorders. However, its use can be limited by the development of tolerance and by sedation. It has the role of anxiolytic drug. It has the role of anticonvulsant. It has the role of GABA modulator. It is also related to or classified as 1,4-benzodiazepinone, monochlorobenzenes.
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)OC)CC3)(CC[C@@]2([C@@H](O)C1)C)[H])[H])[H]</smiles> is A steroid glucosiduronic acid that is 4-methoxy-17beta-estradiol having a single beta-D-glucuronic acid residue attached at position 3. Its functional parent is 4-methoxy-17beta-estradiol. It is a conjugate acid of 4-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide)(1-).   It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as beta-D-glucosiduronic acid, steroid glucosiduronic acid, aromatic ether.
The molecule <smiles>OC(=O)CCCCCCCCCCCCCCCCCCCC(CC)C</smiles> is 21-methyl-tricosanoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CNC</smiles> is N-[(3R,9R,10R)-12-[(2R)-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]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC[C@@H]1[C@@H]2[C@@H]([C@H](C1=O)C)C(=C[C@@]([C@@]2(CC)C(=O)O)(CC)/C=C/C3=CC=CC=C3)CC</smiles> is a carbobicyclic compound that is 2,3,3a,4,5,7a-hexahydro-1H-indene substituted by ethyl groups at positions 3, 4, 5 and 7, a methyl group at position 1, an oxo group at position 2, a 2-phenylethenyl group at position 5 and a carboxy group at position 4 (the 1R,3R,3aS,4S,5R,7aS stereoisomer). Isolated from Plakortis angulospiculatus, it exhibits cytotoxicity against human breast cancer MCF-7 cells. It has a role as a metabolite and an antineoplastic agent. It is a carbobicyclic compound, a cyclic ketone, an oxo monocarboxylic acid and a member of styrenes.
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)OC)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]</smiles> is A steroid glucosiduronic acid that is 2-methoxyestrone having a beta-D-glucuronic acid residue attached at position 3. Its functional parent is 4-methoxyestrone. It is a conjugate acid of 4-methoxyestrone 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, aromatic ether.
The molecule <smiles>O=C(CCCCCCCCCC)CCC(O)=O</smiles> is 4-keto myristic acid. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>C=C1[C@]2([H])CCC(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 terpene synthase from Lentzea atacamensis. It has the role of bacterial metabolite. It is also related to or classified as sesterterpene .
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O</smiles> is a nine-membered branched glucosamine oligosaccharide consisting of eight D-mannosyl residues and one N-acetylglucosamine residue (the latter being located at the reducing end). An intermediate glycan structure of glycosylated proteins.
The molecule <smiles>CC1=C2C=NNC(=O)C2=C(N1CC3=CC=C(C=C3)F)C</smiles> is 6-[(4-fluorophenyl)methyl]-5,7-dimethyl-2H-pyrrolo[3,4-d]pyridazin-1-one. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound.
The molecule <smiles>O(C(=O)CCCCCCCCC)C(C)C</smiles> is Isopropyl dodecanoic acid. It is also related to or classified as fatty acid ester .
The molecule <smiles>CCN1C=NC2=C(C1=O)C(=C(S2)C(=O)O)C</smiles> is 3-ethyl-5-methyl-4-oxo-6-thieno[2,3-d]pyrimidinecarboxylic acid. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>C1=CC2=C(C=C1O)C(=O)C=CN2</smiles> is quinoline substituted by hydroxy groups at the 4- and 6-positions. It is the product of 5-hydroxytryptophan metabolism, via monoamine oxidase catalysed conversion of 5-hydroxykynurenamine. It has a role as a human metabolite and a mouse metabolite.
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)NC(CCC(C([O-])=O)=O)=O)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>[C@@H](OCCCCCCCCCCCC)(COCCCCCCCCCCCC)COC(CCCC(OC=1C(=C2C(=CC1)N=C3C(O2)=CC(C=C3)=O)C)=O)=O</smiles> is A diester obtained by formal condensation of the carboxy groups of glutaric acid with the hydroxy groups of (R)-1,2-di-O-dodecanylglycerol and 7-hydroxy-6-methylphenoxazin-3-one. Its functional parent is glutaric acid.  It is also related to or classified as diester . It is also related to or classified as phenoxazine, ether lipid.
The molecule <smiles>OC(=O)CCC(CCCCCCCC)C</smiles> is 4-methyl lauric acid. It is also related to or classified as medium-chain fatty acid .