mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@H]1CC3=O</smiles> is A steroid acid anion that is the conjugate base of 3beta-hydroxy-7-oxo-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as steroid acid anion.
The molecule <smiles>COc1cc(C([O-])=O)c2cccc(C)c2c1</smiles> is A naphthoate that is the conjugate base of 3-methoxy-5-methyl-1-naphthoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of bacterial metabolite. It is also related to or classified as naphthoate .
The molecule <smiles>OC[C@H](O)[C@H]1O[C@H](O)[C@@H](O)[C@@H](O[C@H]2O[C@H]([C@@H](O)CO[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O</smiles> is A linear trisaccharide consisting of three L-glycero-alpha-D-manno-heptose residues joined sequentially by (1->7) and (1->3) linkages. It is also related to or classified as trisaccharide.
The molecule <smiles>[O-][Fe]=O</smiles> is the inorganic anion obtained by deprotonation of iron(III) oxide-hydroxide; major species at pH 7.3. It is also related to or classified as monovalent inorganic anion.
The molecule <smiles>C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1CC3=O</smiles> is A bile acid anion that is the conjugate base of 7-oxolithocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as bile acid anion.
The molecule <smiles>[O-]C(=O)C\C=C\CC(=O)C([O-])=O</smiles> is A dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of 2-oxohept-4-ene-1,7-dioic acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>C[C@](COc1cc(ccc1C(F)(F)F)C#N)(NC(=O)c1ccc(SC(F)(F)F)cc1)C#N</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of p-[(trifluoromethyl)sulfanyl]benzoic acid with the amino group of (2S)-2-amino-3-hydroxy-2-methylpropanenitrile in which the hydroxy group has been converted to the corresponding 5-cyano-2-(trifluoromethyl)phenyl ether. A broad-spectrum nematicide, it is used to control gastrointestinal roundworms in sheep and goats. It has the role of nematicide. It has the role of anthelminthic drug. It is also related to or classified as secondary carboxamide . It is also related to or classified as nitrile . It is also related to or classified as aromatic ether, aryl sulfide, (trifluoromethyl)benzenes.
The molecule <smiles>OC[C@H](O)[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)C[C@@](O)(O[C@@H]3[C@H](O)CO)C(O)=O)O[C@H]([C@@H](O)CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A linear trisaccharide comprising two L-glycero-alpha-D-manno-heptose residues and a 3-deoxy-alpha-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-alpha-D-mannooctanoic acid, alpha-Kdo) residue in a (1->3), (1->5) sequence. It is also related to or classified as trisaccharide.
The molecule <smiles>Cl.Cc1cc(c(O)c(C)c1CC1=NCCN1)C(C)(C)C</smiles> is A hydrochloride salt resulting from the reaction of equimolar quantities of oxymetazoline and hydrogen chloride. A direct-acting sympathomimetic with marked alpha-adrenergic activity, it is a vasoconstrictor that is used to relieve nasal congestion. It has the role of sympathomimetic agent. It has the role of alpha-adrenergic agonist. It has the role of vasoconstrictor agent. It has the role of nasal decongestant. It is also related to or classified as hydrochloride.
The molecule <smiles>COc1cc([O-])c2c(oc(cc2=O)-c2ccc(O)cc2)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of 7-O-methylvitexin 2''-O-beta-L-rhamnoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has the role of plant metabolite. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>C[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c([O-])cc(O)c3c2oc(cc3=O)-c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O</smiles> is A flavonoid oxoanion that is the conjugate base of vitexin 2''-O-beta-L-rhamnoside obtained by deprotonation of the OH group at position 7 on the chromene. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has the role of plant metabolite. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C(C[C@]4(C)[C@H]3CC[C@]12C)=CO</smiles> is A 3-oxo-5alpha- steroid that is 4,5alpha-dihydrotestosterone which is substituted by a hydroxymethylidene group at position 2 and by a methyl group at the 17alpha position. A synthetic androgen, it was mainly used for the treatment of anaemias until being replaced by treatments with fewer side effects. It has the role of anabolic agent. It has the role of androgen. It has the role of anti-anaemic agent. It is also related to or classified as 3-oxo-5alpha-steroid . It is also related to or classified as tertiary alcohol . It is also related to or classified as enol . It is also related to or classified as 17beta-hydroxy steroid .  It is also related to or classified as enone . It is also related to or classified as anabolic androgenic steroid.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A sphingomyelin 34:1 in which the N-acyl group and sphingoid base are specified as hexadecanoyl and sphingosine respectively. It has the role of mouse metabolite. Its functional parent is hexadecanoic acid. It is also related to or classified as sphingomyelin d18:1/16:0 .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> is A sphingomyelin 34:0 in which the N-acyl group and sphingoid base are specified as hexadecanoyl and phytosphingosine respectively. Its functional parent is hexadecanoic acid. Its functional parent is phytosphingosine. It is also related to or classified as sphingomyelin 34:0 . It is also related to or classified as N-acylphytosphingosine-1-phosphocholine .
The molecule <smiles>CCCCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC</smiles> is A glycerophosphocholine that is glycero-3-phosphocholine substituted at positions 1 and 2 by octadecyl and methyl groups respectively. It is also related to or classified as glycerophosphocholine.
The molecule <smiles>CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC</smiles> is A 1-octadecyl-2-methylglycero-3-phosphocholine that is the (R)-enantiomer of edelfosine. It is also related to or classified as 1-octadecyl-2-methylglycero-3-phosphocholine .
The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)OCC[NH3+])NC(=O)CCCCCCCCCCCCCCC</smiles> is an N-acylsphinganine-1-phosphoethanolamine zwitterion in which the N-acyl group is specified as hexadecanoyl. Its functional parent is N-hexadecanoylsphinganine. It is also related to or classified as N-acylsphinganine-1-phosphoethanolamine zwitterion .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[NH3+])[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> is an N-acylphytosphingosine-1-phosphoethanolamine zwitterion in which the N-acyl group is specified as hexadecanoyl. Its functional parent is N-hexadecanoylphytosphingosine. It is also related to or classified as N-acylphytosphingosine-1-phosphoethanolamine zwitterion .
The molecule <smiles>CCCCC\C=C/C\C=C/CCCC\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (5Z,11Z,14Z)-icosatrienoyl-CoA; major species at pH 7.3. It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) .
The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC</smiles> is A sphingomyelin 34:0 in which the N-acyl group and sphingoid base are specified as hexadecanoyl and sphinganine respectively. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is hexadecanoic acid. It is also related to or classified as N-acylsphinganine-1-phosphocholine . It is also related to or classified as sphingomyelin 34:0 .
The molecule <smiles>CCCCCCCCCCCCCCCCCCOC[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)OC</smiles> is A 1-octadecyl-2-methylglycero-3-phosphocholine that is the (S)-enantiomer of edelfosine. It is also related to or classified as 1-octadecyl-2-methylglycero-3-phosphocholine .
The molecule <smiles>N[C@H](CO)[C@H](O)c1ccc(cc1)[N+]([O-])=O</smiles> is A diol that is propane 1,3-diol bearing additional amino and 4-nitrophenyl substituents at positions 2 and 1 respectively.  It is also related to or classified as diol . It is also related to or classified as amino alcohol, C-nitro compound.
The molecule <smiles>C[C@H]1C[C@@H](C)C[C@H](C)[C@@H](O)\C(=C/C=C/C[C@@H](OC(=O)C[C@H](O)[C@@H](C)C1)[C@@H]1CCC[C@H]1C(O)=O)C#N</smiles> is A macrolide that is isolated from several Streptomyces species and displays antibiotic, antineoplastic and antimalarial properties. It has the role of antimicrobial agent. It has the role of antineoplastic agent. It has the role of antifungal agent. It has the role of antimalarial. It has the role of apoptosis inducer. It has the role of bacterial metabolite. It is also related to or classified as diol . It is also related to or classified as macrolide .  It is also related to or classified as secondary alcohol . It is also related to or classified as aliphatic nitrile . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](CO)COP(O)(=O)OC[C@H](N)C(O)=O</smiles> is A 2-acyl-sn-glycero-3-phosphoserine in which the 2-acyl group is specified as arachidonoyl. Its functional parent is arachidonic acid. It is a conjugate acid of 2-arachidonoyl-sn-glycero-3-phospho-L-serine(1-). It is also related to or classified as 2-acyl-sn-glycero-3-phosphoserine .
The molecule <smiles>[Na+].[O-][Cl]=O</smiles> is an inorganic sodium salt in which chlorite is the counterion. It has the role of oxidising agent. It is also related to or classified as chlorite salt, inorganic sodium salt.
The molecule <smiles>CCCCCCCC[C@H](OO)\C=C\C=C/C\C=C/CCCC(O)=O</smiles> is A hydroperoxy fatty acid that is (5Z,8Z,10E)-icosatrienoic acid in which the hydroperoxy group is located at the 12(S)-position. Its functional parent is (5Z,8Z,11Z)-icosatrienoic acid. It is a conjugate acid of 12(S)-HPE(5,8,10)TrE(1-). It is also related to or classified as hydroperoxyicosatrienoic acid.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(CC(C1)=O)[H])[H])(CC[C@]4([H])[C@@H](O)C)[H])C)[H])C</smiles> is A 3-oxo-5beta-steroid that is 5beta-pregnan-3-one carrying an additional 20alpha-hydroxy substituent. It is also related to or classified as 3-oxo-5beta-steroid . It is also related to or classified as 20-hydroxy steroid.
The molecule <smiles>CCCCC\C=C/CC(OO)\C=C\C=C/CCCCCCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of 12-HPE(8,10,14)TrE, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as hydroperoxy polyunsaturated fatty acid anion . It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as hydroperoxyicosatrienoate, icosanoid anion.
The molecule <smiles>CC\C=C/C\C=C/C\C=C/CCCC\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (5Z,11Z,14Z,17Z)-icosatetraenoyl-CoA; major species at pH 7.3. It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) . It is also related to or classified as (11Z)-Delta(11)-fatty acyl-CoA(4-) .
The molecule <smiles>CCCCC\C=C/C[C@H](OO)\C=C\C=C/CCCCCCC(O)=O</smiles> is A hydroperoxy fatty acid that is (8Z,10E,14Z)-icosatrienoic acid in which the hydroperoxy group is located at the 12(S)-position. Its functional parent is all-cis-icosa-8,11,14-trienoic acid. It is a conjugate acid of 12(S)-HPE(8,10,14)TrE(1-). It is also related to or classified as 12-HPE(8,10,14)TrE .
The molecule <smiles>CC\C=C/C\C=C/CC(OO)\C=C\C=C/C\C=C/C\C=C/CCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of 14-HPDHE, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate. It is also related to or classified as hydroperoxydocosahexaenoate.
The molecule <smiles>CCCCC\C=C/CC(OO)\C=C\C=C/CCCCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of 10-HPO(6,8,12)TrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is gamma-linolenate. It is also related to or classified as hydroperoxyoctadecatrienoate.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O</smiles> is A C27, very long straight-chain, saturated fatty acid. It has the role of plant metabolite. It is a conjugate acid of heptacosanoate. It is also related to or classified as very long-chain fatty acid . It is also related to or classified as straight-chain saturated fatty acid.
The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])([O-])=O)OC(=O)CCCCCCC</smiles> is A 1,2-diacyl-sn-glycerol 3-diphosphate(3-) arising from deprotonation of the diphosphate OH groups of 1,2-dioctanoyl-sn-glycerol 3-diphosphate. It is also related to or classified as 1,2-diacyl-sn-glycerol 3-diphosphate(3-) .
The molecule <smiles>CC\C=C/C\C=C/CC(OO)\C=C\C=C/C\C=C/CCCC(O)=O</smiles> is A hydroperoxy fatty acid that is (5Z,8Z,10E,14Z,17Z)-icosapentaenoic acid in which the hydroperoxy group is located at the 12-position. It has the role of platelet aggregation inhibitor. Its functional parent is all-cis-5,8,11,14,17-icosapentaenoic acid. It is a conjugate acid of 12-HPEPE(1-). It is also related to or classified as hydroperoxyicosapentaenoic acid.
The molecule <smiles>CC1=NCCC1</smiles> is A member of the class of pyrrolines that is 1-pyrroline substituted at position 2 by a methyl group. It is also related to or classified as pyrroline . It is also related to or classified as imine .
The molecule <smiles>O(P(=O)(OCCNC(=O)CCCCCCCCCCCCCCC)O)C[C@H](OC(CCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCCCCC)=O</smiles> is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as palmitoyl while the phosphatidyl acyl groups are both specified as oleoyl. Its functional parent is hexadecanoic acid. Its functional parent is oleic acid. It is a conjugate acid of N-palmitoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine(1-). It is also related to or classified as N-acylphosphatidylethanolamine .
The molecule <smiles>CC\C=C/C\C=C/C[C@H](OO)\C=C\C=C/C\C=C/C\C=C/CCC(O)=O</smiles> is A hydroperoxy fatty acid that is (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the hydroperoxy group is located at the 14(S)-position. Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of 14(S)-HPDHE(1-). It is also related to or classified as 14-HPDHE .
The molecule <smiles>CCCCC\C=C/C\C=C/C=C/C(C\C=C/CCCC(=O)OC)OO</smiles> is A fatty acid methyl ester resulting from the formal condensation of the carboxy group of 12-HPETE with methanol. Its functional parent is icosa-5,9,11,14-tetraenoic acid.  It is also related to or classified as fatty acid methyl ester . It is also related to or classified as hydroperoxy fatty ester.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](CO)COP(O)(O)=O</smiles> is A 2-acyl-sn-glycerol 3-phosphate in which the phosphatidyl acyl group is specified as arachidonoyl. It has the role of mammalian metabolite. Its functional parent is arachidonic acid. It is a conjugate acid of 2-arachidonoyl-sn-glycero-3-phosphate(2-). It is also related to or classified as 2-acyl-sn-glycero-3-phosphate .
The molecule <smiles>C[C@@H]1CCCN1</smiles> is A 2-methylpyrrolidine that has (R)-configuration. It is also related to or classified as 2-methylpyrrolidine .
The molecule <smiles>[H][C@@]12CCCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC</smiles> is an alpha-amino acid ester that is the ethyl ester of N-{(2S)-1-[(2S,3aS,7aS)-2-carboxyoctahydro-1H-indol-1-yl]-1-oxopropan-2-yl}-L-norvaline. It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It has the role of antihypertensive agent. It is a conjugate acid of perindopril(1-). It is also related to or classified as ethyl ester .   It is also related to or classified as alpha-amino acid ester . It is also related to or classified as organic heterobicyclic compound, dicarboxylic acid monoester.
The molecule <smiles>CCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphate in which the acyl groups at positions 1 and 2 are specified as capryl (decanoyl). It is a conjugate acid of 1,2-dicapryl-sn-glycero-3-phosphate(2-). It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate . It is also related to or classified as decanoate ester .
The molecule <smiles>Cc1cc(C[C@H](N)C(O)=O)cc(O)c1O</smiles> is A tyrosine derivative that is L-tyrosine in which the hydrogens at positions 3 and 5 on the phenyl ring are replaced by a methyl and hydroxy groups respectively.  It is also related to or classified as catechols . It is also related to or classified as L-tyrosine derivative.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituents at positions 1 and 2 are specified as hexadecanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. Its functional parent is hexadecanoic acid. Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphoethanolamine .
The molecule <smiles>CCCCC\C=C/C[C@@H](OO)\C=C\C=C/CCCCC(O)=O</smiles> is A hydroperoxy fatty acid that is (6Z,8E,12Z)-octadecatrienoic acid in which the hydroperoxy group is located at the 10(R)-position. Its functional parent is gamma-linolenic acid. It is a conjugate acid of 10(R)-HPO(6,8,12)TrE(1-). It is also related to or classified as 10-HPO(6,8,12)TrE .
The molecule <smiles>C[C@H](O)[C@H](C)[C@H](N)C(O)=O</smiles> is an  L-isoleucine derivative that is L-isoleucine bearing a (4S)-hydroxy substituent. It has the role of plant metabolite. It is also related to or classified as amino alcohol, non-proteinogenic L-alpha-amino acid, L-isoleucine derivative.
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP(O)(=O)OCCN)NC(=O)CCCCC</smiles> is an N-acylsphingosine-1-phosphoethanolamine in which the N-acyl group is specified as hexanoyl. Its functional parent is hexanoic acid. It is also related to or classified as N-acylsphingosine 1-phosphoethanolamine .
The molecule <smiles>CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> is A 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alk-1-enyl and acyl groups are specified as (1Z)-octadecenyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is also related to or classified as 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine .
The molecule <smiles>Cc1cccc2c(cc(O)cc12)C(O)=O</smiles> is A member of the class of naphthoic acids that is 1-naphthoic acid substituted at positions 3 and 5 by hydroxy and methyl groups respectively. It has the role of bacterial metabolite. It is a conjugate acid of 3-hydroxy-5-methyl-1-naphthoate. It is also related to or classified as naphthols, naphthoic acid.
The molecule <smiles>Cc1cccc2c(cccc12)C(O)=O</smiles> is A member of the class of naphthoic acids that is 1-naphthoic acid substituted at position 5 by a methyl group. It has the role of bacterial metabolite. It is a conjugate acid of 5-methyl-1-naphthoate. It is also related to or classified as naphthoic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> is A 3-sn-phosphatidyl-L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as octadecanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine(1-). It is also related to or classified as 3-sn-phosphatidyl-L-serine .
The molecule <smiles>CCCCCC(=O)OC[C@@H](O)COP(O)(O)=O</smiles> is A 1-O-acyl-sn-glycero-3-phosphate in which the acyl group is specified as caproyl (hexanoyl). It is a conjugate acid of 1-caproyl-sn-glycero-3-phosphate(2-). It is also related to or classified as 1-acyl-sn-glycerol 3-phosphate . It is also related to or classified as hexanoate ester .
The molecule <smiles>N[C@@H](CCCNO)C(O)=O</smiles> is A member of the class of hydroxylamines that is L-ornithine in which one of the N(5)-amino hydrogens is replaced by a hydroxy group. It is also related to or classified as L-ornithine derivative, hydroxylamines, non-proteinogenic alpha-amino acid.
The molecule <smiles>CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> is A 1-alkyl-2-acyl-sn-glycero-3-phosphserine in which the alkyl and acyl groups are specified as (1Z)-octadecenyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of 1-(1Z-octadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine(1-). It is also related to or classified as 1-alkyl-2-acyl-sn-glycero-3-phosphoserine .
The molecule <smiles>O[C@H](CC(=O)C(O)=O)[C@H](O)C(O)=O</smiles> is A hexaric acid derivative that is adipic acid substituted at position 2 by an oxo group and at positions 4 and 5 by hydroxy groups (the D-threo-stereoisomer). It is a conjugate acid of 3-deoxy-D-threo-hex-2-ulosarate(2-). It is also related to or classified as hexaric acid derivative.
The molecule <smiles>C[C@@H]1O[C@@H](C[C@@H]([C@@H]1O)N(C)C)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> is A dTDP-sugar having beta-L-rhodosamine as the sugar component. It is a conjugate acid of dTDP-beta-L-rhodosamine(1-). It is also related to or classified as dTDP-sugar .
The molecule <smiles>Cc1cc(C[C@H](N)C(O)=O)ccc1O</smiles> is A tyrosine derivative that is L-tyrosine in which the hydrogen at position 3 on the phenyl ring is replaced by a methyl group. It is also related to or classified as L-tyrosine derivative, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituents at positions 1 and 2 are specified as octadecanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. Its functional parent is octadecanoic acid. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphoethanolamine .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituents at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is arachidonic acid. Its functional parent is octadecanoic acid. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphoethanolamine .