mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(O)=O</smiles> is an octadecatetraenoic acid having four double bonds located at positions 6, 9, 12 and 15 (the all-cis-isomer). It has been isolated from Lithospermum officinale and fish oils. It has the role of mouse metabolite. It has the role of plant metabolite. It has the role of Daphnia galeata metabolite. It is a conjugate acid of (6Z,9Z,12Z,15Z)-octadecatetraenoate.   It is also related to or classified as long-chain fatty acid . It is also related to or classified as omega-3 fatty acid, octadecatetraenoic acid.
The molecule <smiles>[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> is A 3beta-hydroxy steroid that is 5beta-cholestane containing a double bond between positions 7 and 8, and substituted by an oxo group at position 6 and by hydroxy groups at the 3beta and 14alpha positions. Its functional parent is ecdysone. It is also related to or classified as 3beta-hydroxy steroid .   It is also related to or classified as enone . It is also related to or classified as 14alpha-hydroxy steroid, 6-oxo steroid.
The molecule <smiles>[C@H]1(C[C@H](O)CN1)C(O)=O</smiles> is l-Proline in which a hydrogen at the 4-position of the pyrrolidine ring is substituted by a hydroxy group (S-configuration). It has the role of metabolite. It is also related to or classified as 4-hydroxyproline . It is also related to or classified as non-proteinogenic L-alpha-amino acid.
The molecule <smiles>OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1</smiles> is A hydroxyflavan  that is 3,4-dihydro-2H-chromene which is substituted at positions 3, 5, and 7 by hydroxy groups, and at position 2 by a 3,4,5-trihydroxyphenyl group.  It is also related to or classified as secondary alcohol . It is also related to or classified as polyphenol, hydroxyflavan.
The molecule <smiles>C=1(C(=NC(=C(N1)Cl)N(C(C)C)CC)N)C(NC(N)=N)=O</smiles> is A member of the class of pyrazines that is amiloride in which the amino substitutent of the pyrazine ring that is adjacent to the chloro substituent has been substituted by an ethyl group and by an isopropyl group. It has the role of anti-arrhythmia drug. It has the role of sodium channel blocker. It has the role of neuroprotective agent. Its functional parent is amiloride.  It is also related to or classified as monocarboxylic acid amide .  It is also related to or classified as organochlorine compound . It is also related to or classified as guanidines, aromatic amine, pyrazines, tertiary amino compound.
The molecule <smiles>CN[C@@H](CC1=CC=C(O)C(O)=C1)C(O)=O</smiles> is the L-enantiomer of N-methyldopa. Its functional parent is L-dopa. It is also related to or classified as N-methyldopa .
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is coA ester of bhos#20. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)O</smiles> is an anthocyanin cation consisting of pelargonidin having a rutinosyl [6-deoxy-alpha-L-mannosyl-(1->6)-beta-D-glucosyl] residue attached at the 3-hydroxy position and a beta-D-glucosyl residue at the 5-hydroxy position. It is an anthocyanin cation, a rutinoside, a beta-D-glucoside and a disaccharide derivative. It is a conjugate acid of a pelargonidin 3-O-rutinoside 5-O-beta-D-glucoside betaine.
The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)O)C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of 9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dienoyl-CoA; major species at pH 7.3. It is a conjugate base of a 9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA.
The molecule <smiles>CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O</smiles> is a tetracyclic diterpenoid that is paclitaxel with the N-benzyloxycarbonyl group replaced by N-tert-butoxycarbonyl, and the acetoxy group at position 10 replaced by a hydroxy group. It has a role as an antineoplastic agent, a photosensitizing agent and an antimalarial. It is a tetracyclic diterpenoid and a secondary alpha-hydroxy ketone. It derives from a hydride of a taxane.
The molecule <smiles>COc1cccc(OC)c1-c1ccc2cc(CC(NC(=O)c3c(Cl)cccc3Cl)C(O)=O)ccc2c1</smiles> is an N-acyl amino acid that is N-(2,6-dichlorobenzoyl)alanine in which one of the hydrogens at the beta position has been replaced by a  N 6-(2,6-dimethoxyphenyl)-2-naphthyl group. It is also related to or classified as dichlorobenzene . It is also related to or classified as naphthalenes, N-acyl-amino acid, non-proteinogenic amino acid derivative.
The molecule <smiles>COC=1C=CC(\C(\[H])=C(/[H])\C(C(CC2CCC2)C(/C(=C(\[H])/C=3C=CC(=C(C3)OC)OC)/[H])=O)=O)=CC1OC</smiles> is 3-hydroxy imidacloprid. It has the role of neonicotinoid insectide. It has the role of nicotinic acetylcholine receptor agonist. It is also related to or classified as imidacloprid .
The molecule <smiles>NC1=C(O)C=CC=C1C(=O)CC(=O)C(O)=O</smiles> is A dioxo monocarboxylic acid that is benzene in which the hydrogens at position 1, 2 and 3 are replaced by 3-carboxy-3-oxopropanoyl, amino and hydroxy groups, respectively. It is a by-product of tryptophan metabolism. It has the role of rat metabolite. It is a conjugate acid of 4-(2-amino-3-hydroxyphenyl)-2,4-dioxobutanoate. It is also related to or classified as phenols . It is also related to or classified as dioxo monocarboxylic acid, substituted aniline.
The molecule <smiles>NC(CC([O-])=O)c1ccc(O)cc1</smiles> is A beta-amino-acid anion that is the conjugate base of 3-amino-3-(4-hydroxyphenyl)propanoic acid, arising from deprotonation of the carboxy group. Its functional parent is propionate. It is also related to or classified as beta-amino-acid anion.
The molecule <smiles>C(C(O)=O)C/C=C\C/C=C\C\C=C/C=C/[C@@H](C/C=C\C/C=C\[C@H](C)O)O</smiles> is A dihydroxydocosahexaenoic acid that is (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 14R- and 21S-positions. It has the role of human xenobiotic metabolite. It is a conjugate acid of (4Z,7Z,10Z,12E,14R,16Z,19Z,21S)-dihydroxydocosahexaenoate. It is also related to or classified as secondary allylic alcohol . It is also related to or classified as dihydroxydocosahexaenoic acid.
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 (3R,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>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])[O-]</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) in which the phosphatidyl acyl groups at postions 1 and 2 are specified as heptadecanoyl and stearoyl respectively. It is a conjugate base of a 1-heptadecanoyl-2-stearoyl-sn-glycero-3-phosphate.
The molecule <smiles>CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC=O</smiles> is a pyrazolone that is 1,2-dihydro-3H-pyrazol-3-one substituted by a formaylamino group at position 4, methyl groups at positions 1 and 5 and a phenyl group at position 2. It is a metabolite of aminophenazone. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a pyrazolone and a member of formamides.
The molecule <smiles>OC(=O)CC(N)CC(C)C</smiles> is 3-Amino-5-methylhexanoic acid. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#20. It is also related to or classified as organic molecular entity.
The molecule <smiles>C/C/1=C\\CC/C(=C\\C=C(/CC/C(=C/CC1)/C)\\C(C)C)/C</smiles> is a diterpene that is cyclotetradeca-1,3,7,11-tetraene which is substituted by methyl groups at positions 1, 7, and 11, and by an isopropyl group at position 4 (the 1Z,3E,7E,11E isomer). It is a constituent of the essential oils from Pinus koraiensis and Pinus sibirica. It has a role as a plant metabolite. It is a monocyclic hydrocarbon, a diterpene and a macrocycle.
The molecule <smiles>C/C=C\\[C@@H]1[C@H](C1(C)C)C(=O)OCC2=C(C(=C(C(=C2F)F)COC)F)F</smiles> is a carboxylic ester obtained by formal condensation between the carboxy group of (1R,3R)-2,2-dimethyl-3-[(1Z)-prop-1-en-1-yl]cyclopropane-1-carboxylic acid with the benzylic hydroxy group of [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methanol. It has a role as a pyrethroid ester insecticide and an agrochemical. It is a carboxylic ester, a member of cyclopropanes, an organofluorine insecticide, an ether and a tetrafluorobenzene.
The molecule <smiles>C[C@]12CC[C@H](/C(=C/C[C@@H]3[C@@H]([C@H]1O)OC(=O)C3=C)/C2)OO</smiles> is an organic heterotricyclic compound that is a hydroperoxysesquiterpene lactone with a modified germacrane skeleton, isolated from the aerial parts of Tanacetum vulgare. It has a role as a metabolite. It is a hydroperoxide, a sesquiterpene lactone, a gamma-lactone, an organic heterotricyclic compound and a secondary alcohol.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC</smiles> is A straight-chain alkane comprising of 26 carbon atoms. It has the role of volatile oil component. It has the role of plant metabolite. It is also related to or classified as long-chain alkane .
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=C(C=C3)OC</smiles> is 1-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-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>C(C(O)=O)C/C=C\C/C=C\C\C=C/C=C/[C@@H](C/C=C\C/C=C\[C@@H](C)O)O</smiles> is A dihydroxydocosahexaenoic acid that is (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 14R- and 21R-positions. It has the role of human xenobiotic metabolite. It is a conjugate acid of (4Z,7Z,10Z,12E,14R,16Z,19Z,21R)-dihydroxydocosahexaenoate. It is also related to or classified as secondary allylic alcohol . It is also related to or classified as dihydroxydocosahexaenoic acid.
The molecule <smiles>C[C@@]1(C[C@@]2([C@@H](CC(=O)O2)OO1)C)CCCCCCCC/C=C/C=C/C3=CC=CC=C3</smiles> is an organic heterobicyclic compound that is a cyclic peroxy compound isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a gamma-lactone and an organic heterobicyclic compound.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#1-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>Cl[Cu]Cl</smiles> is an inorganic chloride of copper in which the metal is in the +2 oxidation state. It has a role as an EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor. It is an inorganic chloride and a copper molecular entity. It contains a copper(2+).
The molecule <smiles>CC1=CC(=C(N=C1)C2=N[C@@](C(=O)N2)(C)C(C)C)C(=O)[O-].[NH4+]</smiles> is an ammonium salt resulting from the formal reaction of the carboxy group of (S)-imazapic with 1 mol eq. of ammonia. It contains a (S)-imazapic(1-). It is an enantiomer of a (R)-imazapic-ammonium.
The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC4=C(N=CN=C43)N)O)OP(=S)(O1)O</smiles> is a nucleoside 3',5'-cyclic phosphorothioate having 7-deazaadenine as the nucleobase (the Rp-stereoisomer). It is a nucleoside 3',5'-cyclic phosphorothioate and a N-glycosylpyrrolopyrimidine. It derives from a tubercidin.
The molecule <smiles>OC(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O</smiles> is A tetracarboxylic acid anion formed by deprotonation of three of the four carboxy groups in ethylenediaminetetraacetic acid (EDTA). It is a conjugate acid of EDTA(4-). It is also related to or classified as tetracarboxylic acid anion.
The molecule <smiles>COC=1C=CC(=CC1OC)\C(\[H])=C/2\C(N(CCCC(=O)O)C(=S)S2)=O</smiles> is iCRT5. It has the role of Wnt signalling inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>[C@@H]1([C@@](OC(C([O-])=O)(O)C[C@@H]1O)([C@@H]([C@@H](COP([O-])([O-])=O)O)O)[H])NC(C)=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as N-acylneuraminate 9-phosphate(3-) .
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[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@@H]4O[C@@H]([C@@H]([C@@H]([C@H]4O)O[C@]5(O[C@]([C@@H]([C@H](C5)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)CO)NC(=O)C)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@@H]8O[C@@H]([C@@H]([C@@H]([C@H]8O)O[C@]9(O[C@]([C@@H]([C@H](C9)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)CO)NC(=O)C)O)O[C@H]%10[C@@H]([C@H]([C@@H](O[C@@H]%10CO)O[C@H]%11[C@@H]([C@H](C(O[C@@H]%11CO)O)NC(C)=O)O)NC(C)=O)O</smiles> is A branched amino oligosaccharide comprising a linear trisaccharide of beta-D-mannosyl and two N-acetyl-beta-D-glucosaminyl residues all linked in sequence (1->4), to the mannosyl residue of which are (1->3)- and (1->6)-linked two identical branches consisting of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and alpha-D-mannosyl residues linked in a (2->3), (1->3) and (1->2) sequence. It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CC4</smiles> is N-[(4R,7R,8R)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1NC(=O)[C@H]([C@@H]1C(=O)[C@@H](NC(=O)C[C@H](NC(=O)/C=C/C=C/C=C/C)C2=CC=CC=C2)C(C)C)C</smiles> is Andrimid. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C(C([O-])=O)C/C=C\C/C=C\C/C=C\C=C\[C@@H](C/C=C\C/C=C\[C@@H](C)O)O</smiles> is A dihydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14R,16Z,19Z,21R)-dihydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as dihydroxydocosahexaenoate.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)/C=C/C/C=C\CC)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,5Z)-octadienoic acid. It is a conjugate acid of (2E,5Z)-octadienoyl-CoA(4-). It is also related to or classified as unsaturated fatty acyl-CoA, medium-chain fatty acyl-CoA.
The molecule <smiles>CN[C@H](CC1=CC=C(O)C(O)=C1)C(O)=O</smiles> is the D-enantiomer of N-methyldopa. Its functional parent is D-dopa. It is also related to or classified as N-methyldopa .
The molecule <smiles>C[C@@H]1O[C@@H](OCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is coA ester of bhos#1. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O</smiles> is an anthocyanin cation consisting of pelargonidin having a beta-D-glucosyl residue attached at the 3-hydroxy position. It has a role as a plant metabolite. It is a beta-D-glucoside and an anthocyanidin glycoside. It derives from a pelargonidin. It is a conjugate acid of a pelargonidin 3-O-beta-D-glucoside betaine.
The molecule <smiles>COC1=C(C=C(C=C1)Br)S(=O)(=O)NC(=O)/C=C/C2=CC=CC=C2CC3=CC4=CC=CC=C4C=C3</smiles> is an N-sulfonylcarboxamide resulting from the formal condensation of the carboxy group of o-naphthalen-2-ylcinnamic acid with the sulfonamide group of 5-bromo-2-methoxybenzenesulfonamide. It is a selective antagonist for the prostanoid receptor EP3, a prostaglandin receptor for prostaglandin E2 (PGE2). It has a role as a prostaglandin receptor antagonist. It is a N-sulfonylcarboxamide, a member of bromobenzenes and an aromatic ether.
The molecule <smiles>C[C@H]1[C@H]([C@H](C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)N)O</smiles> is a dTDP-sugar having beta-L-daunosamine as the sugar component. It has a role as a bacterial metabolite. It derives from a daunosamine. It is a conjugate acid of a dTDP-beta-L-daunosamine(1-).
The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O)CO)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is an alpha-D-Galp-(1->2)-D-Glcp in which the carbon bearing the anomeric hydroxy group has alpha configuration. Its functional parent is alpha-D-glucose. Its functional parent is alpha-D-galactose. It is also related to or classified as alpha-D-Galp-(1->2)-D-Glcp .
The molecule <smiles>N[C@H](C(=O)O)CC=1C2=C(NC1)C=CC(=C2)O</smiles> is the L-enantiomer of 5-hydroxytryptophan. It has the role of mouse metabolite. It has the role of plant metabolite. It has the role of human metabolite. It is also related to or classified as 5-hydroxytryptophan . It is also related to or classified as hydroxy-L-tryptophan, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>C(C(O)=O)C/C=C\C/C=C\C\C=C/C=C/[C@H](C/C=C\C/C=C\[C@H](C)O)O</smiles> is A dihydroxydocosahexaenoic acid that is (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 14S- and 21S-positions. It has the role of human xenobiotic metabolite. It is a conjugate acid of (4Z,7Z,10Z,12E,14S,16Z,19Z,21S)-dihydroxydocosahexaenoate. It is also related to or classified as secondary allylic alcohol . It is also related to or classified as dihydroxydocosahexaenoic acid.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CCC4=CC=CC=C4</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#18-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@H](CCCC(C)C)CCCOS(=O)(=O)[O-]</smiles> is an organosulfate oxoanion that is the conjugate base of (4R)-4,8-dimethylnonyl hydrogen sulfate. It has been isolated from Daphnia pulex and has been found to induce morphological changes in the phytoplankton, Scenedesmus gutwinskii. It has a role as a Daphnia pulex metabolite and a kairomone. It is a conjugate base of a (4R)-4,8-dimethylnonyl hydrogen sulfate.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)C(=O)O)OC)O)/C)/C)/C)/C)/C)C</smiles> is a methoxybenzoic acid and a monohydroxybenzoic acid. It has a role as a mouse metabolite. It derives from a benzoic acid. It is a conjugate acid of a 3-hexaprenyl-4-hydroxy-5-methoxybenzoate.
The molecule <smiles>CCCCCC[C@H](C/C=C\\CCCCCCCC(=O)[O-])O</smiles> is a hydroxy fatty acid anion that is the conjugate base of ricinoleic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, a long-chain fatty acid anion and a monounsaturated fatty acid anion. It is a conjugate base of a ricinoleic acid.
The molecule <smiles>CCCC(C)C(O)=O</smiles> is A methyl-branched fatty acid that is pentanoic acid which carries a methyl group at position 2. It has the role of flavouring agent. It has the role of fragrance. It has the role of plant metabolite. It is a conjugate acid of 2-methylvalerate. It is also related to or classified as short-chain fatty acid . It is also related to or classified as branched-chain saturated fatty acid, methyl-branched fatty acid, monocarboxylic acid.
The molecule <smiles>C(=O)([C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])[H]</smiles> is major microspecies at pH 7.3. It is a conjugate acid of aldehydo-D-mannose 6-phosphate. It is also related to or classified as D-hexose 6-phosphate(2-).
The molecule <smiles>NC[C@H](O)CC[C@H](N)C(O)=O</smiles> is A 5-hydroxylysine consisting of L-lysine having an (R)-hydroxy group at the 5-position. It has the role of human metabolite.  It is also related to or classified as 5-hydroxylysine . It is also related to or classified as hydroxy-L-lysine.
The molecule <smiles>OC(=O)CCCNCCCNC(=O)C</smiles> is N-Acetylisoputreanine. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C(C([O-])=O)C/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\C/C=C\[C@H](C)O)O</smiles> is A dihydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14S,16Z,19Z,21S)-dihydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as dihydroxydocosahexaenoate.
The molecule <smiles>CCC(C)CCCCCCCCCCCCCCC=C</smiles> is a branched C20 alkene consisting of a 19-carbon chain with a double bond between C-1 and C-2 and a methyl group at C-17.
The molecule <smiles>CC=1C=CC2=C(C1)NC(C)=C2C(CN3CCN(CC3)C(C4=CC=CO4)=O)=O</smiles> is AMB639752. It has the role of EC 2.7.1.* (phosphotransferases with an alcohol group as acceptor) inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is coA ester of bhos#18. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@H](O[C@H]([C@@H]([C@H]4O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)O)O)CO)CO)NC(=O)C)CO)O)O)O)O)O</smiles> is a branched amino hexasaccharide consisting of the linear sequence alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-D-Glc having a Neu5Ac residue attached to the inner galactose via an alpha-(2->3) linkage. It has a role as an epitope. It is an amino hexasaccharide and a galactosamine oligosaccharide.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine O-36:3 in which the alkyl and acyl groups specified at positions 1 and 2 are hexadecyl and (8Z,11Z,14Z)-eicosatrienoyl respectively. It is a phosphatidylcholine O-36:3 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an all-cis-icosa-8,11,14-trienoic acid.
The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](CO)O</smiles> is a 1-acyl-sn-glycerol that is the S-enantiomer of 1-myristoyl glycerol. It is a 1-monomyristoylglycerol and a 1-acyl-sn-glycerol. It is an enantiomer of a 3-myristoyl-sn-glycerol.