mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=CC(=CC=C1C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O</smiles> is an O-acyl carbohydrate that is beta-D-glucopyranose in which the anomeric hydroxy hydrogen has been replaced by a 4-hydroxybenzoyl group. It has a role as a plant metabolite. It is a beta-D-glucoside, an O-acyl carbohydrate, a benzoate ester and a monosaccharide derivative.
The molecule <smiles>[NH3+]CCOP([O-])(=O)OCC([NH3+])C([O-])=O</smiles> is dizwitterionic form of serine phosphoethanolamine having anionic carboxy and phosphate groups and both amino groups protonated. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>Nc1nc(N[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c(N)c(=O)[nH]1</smiles> is 5-O-Phosphono-beta-D-ribofuranose in which the hydroxy group at position 1 is substituted by the 6-amino group of 2,5,6-triaminopyrimidin-4(3H)-one. It is a conjugate acid of 2,5-diamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate(2-). It is also related to or classified as N-glycosyl compound . It is also related to or classified as ribose monophosphate, pyrimidone, aminopyrimidine.
The molecule <smiles>Oc1cccc(CCC([O-])=O)c1</smiles> is A monocarboxylic acid anion that is the conjugate base of 3-(3-hydroxyphenyl)propanoic acid. It has the role of human xenobiotic metabolite. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)OC4=CC=C(C=C4)Cl)Cl</smiles> is a member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by 2-chloro-4-(4-chlorophenoxy)phenyl and 1,2,4-triazol-1-ylmethyl groups. A broad spectrum fungicide with novel broad-range activity used as a spray or seed treatment. It is moderately toxic to humans, mammals, birds and most aquatic organisms. It has a role as an environmental contaminant, a xenobiotic, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is an aromatic ether, a dioxolane, a member of triazoles, a cyclic ketal, a conazole fungicide and a triazole fungicide.
The molecule <smiles>[Na+].[Na+].[O-][Mo]([O-])(=O)=O</smiles> is an inorganic sodium salt having molybdate as the counterion. It has the role of NMR chemical shift reference compound. It has the role of poison. It is also related to or classified as inorganic sodium salt.
The molecule <smiles>OC(=O)CCc1cccc(O)c1</smiles> is A monocarboxylic acid that is propionic acid carrying a 3-hydroxyphenyl substituent at C-3. It has the role of human xenobiotic metabolite. It has the role of Escherichia coli metabolite. Its functional parent is propionic acid. It is a conjugate acid of 3-(3-hydroxyphenyl)propanoate. It is also related to or classified as monocarboxylic acid.
The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC5=CC=CC=C5C=C4)O</smiles> is an acyl-CoA thioester that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-naphthoic acid.. It has a role as a mouse metabolite. It derives from a 2-naphthoic acid.
The molecule <smiles>Nc1ccn([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)c(=O)n1</smiles> is A 2'-deoxyribonucleoside 5'-monophosphate(2-) obtained by deprotonation of the phosphate OH groups of 2'-deoxycytidine 5'-monophosphate (dCMP); major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as pyrimidine 2'-deoxyribonucleoside 5'-phosphate(2-) . It is also related to or classified as 2'-deoxynucleoside 5'-monophosphate(2-) .
The molecule <smiles>COC1=C(C(=C(C(=C1)CC2=NC3=C(N=C(N=C3N2CCCC#C)F)N)Cl)OC)OC</smiles> is a member of the class of 6-aminopurines that is 2-fluoroadenine carrying additional 2-chloro-3,4,5-trimethoxybenzyl and pent-4-yn-1-yl substituents at positions 8 and 9 respectively. It has a role as a Hsp90 inhibitor and an antineoplastic agent. It is a member of 6-aminopurines, an organofluorine compound, an acetylenic compound, a member of methoxybenzenes and a member of monochlorobenzenes. It derives from an adenine.
The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)OP(=O)(O)OCCN)CO)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OP(=O)(O)OP(=O)(O)OCCN)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a member of the class of lipid As in which the 1- and 4'-phosphate groups of lipid A are both replaced by 2-aminoethyl diphosphate. It has a role as a bacterial metabolite. It is a member of lipid As and a tetradecanoate ester. It is a conjugate acid of a lipid A 1,4'-bis(2-aminoethyl diphosphate)(3-).
The molecule <smiles>CC(C)(C)OC(=O)N1CCCCC1=O</smiles> is piperidin-2-one N-protected by t-Boc.  It is also related to or classified as delta-lactam . It is also related to or classified as piperidinecarboxylate ester.
The molecule <smiles>C(=C\C/C=C\C/C=C\CCCCCC(O[C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@](CCCC(C)C)(C)[H])[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C)=O)\C/C=C\CCCCC</smiles> is A cholesteryl ester resulting from the formal condensation of the carboxy group of all-cis-docosa-7,10,13,16-tetraenoic acid (adrenic acid) with the hydroxy group of cholesterol. Its functional parent is all-cis-docosa-7,10,13,16-tetraenoic acid.  It is also related to or classified as CE(22:4) . It is also related to or classified as cholesteryl ester . It is also related to or classified as polyunsaturated fatty ester.
The molecule <smiles>COC(=O)NS(=O)(=O)C1=CC=C(C=C1)N</smiles> is a carbamate ester that is methyl carbamate substituted by a (4-aminophenyl)sulfonyl group at the nitrogen atom. A dihydropteroate synthase inhibitor, it is used (normally as the corresponding sodium salt, asulam-sodium) as a herbicide, mainly for killing bracken. It has a role as an environmental contaminant, a xenobiotic, a herbicide, an agrochemical and an EC 2.5.1.15 (dihydropteroate synthase) inhibitor. It is a sulfonamide, a carbamate ester, a substituted aniline and a primary amino compound. It is a conjugate acid of an asulam(1-).
The molecule <smiles>C[C@@H]1C2=C(C3=C(C=C(C=C3)O)OC2=O)O[C@]1(C)CCC/C(=C\\C(=O)C=C(C)C)/C</smiles> is a furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by a hydroxy group at position 7, methyl groups at positions 2 and 3 (relatively trans configuration) and a 4,8-dimethyl-4(Z),7-nonadien-6-onyl moiety at position 2. Isolated from the roots of Ferula fukanensis, it inhibits production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a furanocoumarin, a ketone, a member of phenols and a sesquiterpenoid.
The molecule <smiles>C(N[C@H](C(O)=O)O)(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC</smiles> is an N-acyl-(2S)-hydroxyglycine resulting from the formal condensation of (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid with the amino group of (2S)-hydroxyglycine. Its functional parent is alpha-linolenic acid. It is a conjugate acid of N-(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl-(2S)-hydroxyglycinate. It is also related to or classified as N-acyl-(2S)-hydroxyglycine .
The molecule <smiles>C[C@@]1(CC[C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C5=CN=CC=C5)C)OC(=O)C6=CC=CC=C6)O</smiles> is a sesquiterpene alkaloid that is isolated from the stem of Tripterygium regelii. It has a role as a plant metabolite. It is a sesquiterpene alkaloid, a benzoate ester, an organic heterotricyclic compound, an oxacycle, a bridged compound, a tertiary alcohol, a pyridine alkaloid and a dihydroagarofuran sesquiterpenoid. It derives from a nicotinic acid.
The molecule <smiles>C1CNP(=O)(OC1)N(CCCl)CCCl</smiles> is a phosphorodiamide that is 1,3,2-oxazaphosphinan-2-amine 2-oxide substituted by two 2-chloroethyl groups at the amino nitrogen atom. It has a role as a carcinogenic agent, an alkylating agent, an immunosuppressive agent, an antineoplastic agent, an antirheumatic drug, an environmental contaminant, a xenobiotic and a drug allergen. It is a phosphorodiamide, a nitrogen mustard and an organochlorine compound.
The molecule <smiles>C(N[C@H](C([O-])=O)O)(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC</smiles> is an N-acyl-(2S)-hydroxyglycinate that is the conjugate base of N-(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl-(2S)-hydroxyglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as N-acyl-(2S)-hydroxyglycinate .
The molecule <smiles>[H]S(O)(=O)=O</smiles> is sulfonic acid. It is a conjugate acid of sulfonate. It is also related to or classified as sulfur oxoacid.
The molecule <smiles>CC(=O)C1=NCCCC1</smiles> is A tetrahydropyridine compound, bearing an acetyl group in the 6-position. It has the role of Maillard reaction product. It is also related to or classified as tetrahydropyridine.
The molecule <smiles>CCN1C=C(C(=O)C2=C1N=C(C=C2)C)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of nalidixic acid; major species at pH 7.3. It is a conjugate base of a nalidixic acid.
The molecule <smiles>C(CCCCCCCCCCCCC)(=O)N[C@H](C(O)=O)O</smiles> is an N-acyl-(2S)-hydroxyglycine resulting from the formal condensation of tetradecanoic acid (myristic acid) with the amino group of (2S)-hydroxyglycine. Its functional parent is tetradecanoic acid. It is a conjugate acid of N-tetradecanoyl-(2S)-hydroxyglycinate. It is also related to or classified as N-acyl-(2S)-hydroxyglycine .
The molecule <smiles>C(CN)CNCCCNCCCN</smiles> is a polyazaalkane consisting of a 13-membered straight chain alkane with aza-groups at the 1-, 5-, 9- and 13-positions. It is a polyazaalkane and a tetramine. It is a conjugate base of a 3,3,3-tetraminium(4+).
The molecule <smiles>CSC1=CC=CC=C1</smiles> is an aryl sulfide that is thiophenol in which the hydrogen of the thiol group has been replaced by a methyl group. It is an aryl sulfide and a member of benzenes. It derives from a thiophenol.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(O)=O</smiles> is A monoacylglycerol phosphate having palmitoyl as the acyl group on O-1 and with the phosphate group on O-3. It is a conjugate acid of 1-palmitoylglycerol 3-phosphate(2-). It is also related to or classified as 2-lysophosphatidic acid .
The molecule <smiles>C(CCCCCCCCCCCCC)(=O)N[C@H](C([O-])=O)O</smiles> is an N-acyl-(2S)-hydroxyglycinate resulting from the deprotonation of the carboxy group of N-tetradecanoyl-(2S)-hydroxyglycine. The major species at pH 7.3. It is also related to or classified as N-acyl-(2S)-hydroxyglycinate .
The molecule <smiles>[H][C@@]1(O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@]([H])(O[C@@H]2O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O)[C@@H](O)CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> is A linear pentasaccharide consisting of a beta-D-galactose residue, three L-glycero-alpha-D-manno-heptose residues and (at the reducing end) a 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid (Kdo) residue linked sequentially (1->2), (1->2), (1->3) and (1->5); the structure is that of the pentasaccharide epitope from Haemophilus influenzae MAHI 4. It has the role of epitope. It is also related to or classified as pentasaccharide.
The molecule <smiles>[H][C@@]1(OC(O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP(O)(O)=O</smiles> is d-glycero-D-manno-heptose in which the hydrogen of the primary hydroxy group is substituted by a dihydrogen phosphate group. It has the role of Escherichia coli metabolite. It is a conjugate acid of D-glycero-D-manno-heptose 7-phosphate(2-). It is also related to or classified as aldoheptose phosphate.
The molecule <smiles>CCCCCC(/C=C/C(C(CCCCCCCC(=O)O)O)O)O</smiles> is a TriHOME that is (11E)-octadec-11-enoic acid in which the three hydroxy substituents are located at positions 9, 10 and 13. It has a role as a human blood serum metabolite. It is a TriHOME, a monounsaturated fatty acid, a long-chain fatty acid and a straight-chain fatty acid.
The molecule <smiles>C(CCCCCCCCCCC)(=O)N[C@H](C(O)=O)O</smiles> is an N-acyl-(2S)-hydroxyglycine resulting from the formal condensation of dodecanoic acid (lauric acid) with the amino group of (2S)-hydroxyglycine. Its functional parent is dodecanoic acid. It is a conjugate acid of N-dodecanoyl-(2S)-hydroxyglycinate. It is also related to or classified as (2S)-alpha-hydroxyglycine .
The molecule <smiles>[O-]Cl(=O)(=O)=O</smiles> is A monovalent inorganic anion obtained by deprotonation of perchloric acid. It is also related to or classified as chlorine oxoanion, monovalent inorganic anion.
The molecule <smiles>CC1(CC(=O)C2=CC=CC=C2C1=O)S(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion that is the conjugate base of menadione sulfonic acid, arising from deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a menadione sulfonic acid.
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]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)OC)O)CO)O)O)O)O)O</smiles> is a flavanone glycoside that is 4'-methoxy-5,7-dihydroxyflavanone attached to a neohesperidose (alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranose) residue via a glycosidic linkage. It has been isolated from the fruits of Poncirus trifoliata and exhibits inhibitory activity against liopolysaccharide (LPS)-induced prostaglandin E2 and interleukin-6 (IL-6) production. It has a role as a plant metabolite. It is a monomethoxyflavanone, a flavanone glycoside, a disaccharide derivative, a neohesperidoside and a member of 4'-methoxyflavanones. It derives from a 4'-methoxy-5,7-dihydroxyflavanone.
The molecule <smiles>Nc1nc(N)nc(Cl)n1</smiles> is 6-chloro-1,3,5-triazine-2,4-diamine. Its functional parent is 1,3,5-triazine-2,4-diamine. Its functional parent is 2-chloro-1,3,5-triazine. It is also related to or classified as chloro-1,3,5-triazine, diamino-1,3,5-triazine.
The molecule <smiles>C(CCCCCCCCCCC)(=O)N[C@H](C([O-])=O)O</smiles> is an N-acyl-(2S)-hydroxyglycinate resulting from the deprotonation of the carboxy group of N-dodecanoyl-(2S)-hydroxyglycine. The major species at pH 7.3. It is also related to or classified as N-acyl-(2S)-hydroxyglycinate .
The molecule <smiles>[Na+].[O-][V](=O)=O</smiles> is an inorganic sodium salt having metavanadate as the counterion. It is also related to or classified as inorganic sodium salt.
The molecule <smiles>O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(NC(CC([O-])=O)C([O-])=O)ncnc12</smiles> is tetraanion of N(6)-(1,2-dicarboxyethyl)-AMP arising from deprotonation of carboxylic acid and phosphate functions. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\\CCCCN(C)C)O)O)O</smiles> is a member of the class of prostaglandins Falpha that is the dimethylamine derivative of prostaglandin F2alpha. It has a role as a metabolite. It is a prostaglandins Falpha and a tertiary amine. It derives from a prostaglandin F2alpha and a dimethylamine.
The molecule <smiles>CC(=C)C(=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 tetraanion of methacrylyl-CoA arising from deprotonation of the phosphate and diphosphate functions; principal microspecies at pH 7.3. It is also related to or classified as acyl-CoA oxoanion.
The molecule <smiles>C(CCCCCCCCC)(=O)N[C@H](C(O)=O)O</smiles> is an N-acyl-(2S)-hydroxyglycine resulting from the formal condensation of decanoic acid (capric acid) with the amino group of (2S)-hydroxyglycine. Its functional parent is decanoic acid. It is a conjugate acid of N-decanoyl-(2S)-hydroxyglycinate. It is also related to or classified as N-acyl-(2S)-hydroxyglycine .
The molecule <smiles>O=C1C2=C(OC3=C4C5=C(C(O)=CC(C5=C(C(C(C1)C)C4C)C6=C(O)C=CC=C6O)=O)C(=C3)O)C=CC=C2O</smiles> is Sporothrin C. It is also related to or classified as benzenes, naphthalenes, ring assembly.
The molecule <smiles>CS(=O)(=O)/N=C(/C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-])\\[O-].[Na+]</smiles> is an organic sodium salt that is the sodium salt of fomesafen. A protoporphyrinogen oxidase inhibitor, it was specially developed for post-emergence control of broad-leaf weeds in soya. It has a role as an agrochemical, an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor and a herbicide. It contains a fomesafen(1-).
The molecule <smiles>C(CCCCCCCCC)(=O)N[C@H](C([O-])=O)O</smiles> is an N-acyl-(2S)-hydroxyglycinate resulting from the deprotonation of the carboxy group of N-decanoyl-(2S)-hydroxyglycine. The major species at pH 7.3. It is also related to or classified as N-acyl-(2S)-hydroxyglycinate .
The molecule <smiles>C[Se]CC(N)C(O)=O</smiles> is an alpha-amino acid compound having methylselanylmethyl as the side-chain. It has the role of antineoplastic agent. It has the role of human metabolite. It is a conjugate acid of Se-methylselenocysteinate. It is also related to or classified as selenocysteines, non-proteinogenic alpha-amino acid.
The molecule <smiles>C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)CO)O)C)O)OC(=O)C)OC(=O)C5=CC=CC=C5NC</smiles> is a phorbol ester consisting of phorbol that is acylated at positions 12 and 13 by 2-(methylamino)benzoyl and acetyl groups respectively. It has a role as a metabolite and a fluorescent probe. It is a phorbol ester and a tertiary alpha-hydroxy ketone.
The molecule <smiles>COc1cc(\C=C\C=O)cc(O)c1O</smiles> is 5-Hydroxyconiferaldehyde. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C(CCCCCCC)(=O)N[C@H](C(O)=O)O</smiles> is an N-acyl-(2S)-hydroxyglycine resulting from the formal condensation of octanoic acid (caprylic acid) with the amino group of (2S)-hydroxyglycine. Its functional parent is octanoic acid. It is a conjugate acid of N-octanoyl-(2S)-hydroxyglycinate. It is also related to or classified as N-acyl-(2S)-hydroxyglycine .
The molecule <smiles>[Li]C(=C)OCC</smiles> is A vinyllithium compound bearing an ethoxy group at the 1-position. It is also related to or classified as vinyllithium compound.
The molecule <smiles>O=C1N2[C@H](C(=O)N3[C@@]1(O)[C@@H](O)[C@@]4(NC=5C=C(OC)C=CC5C4=O)[C@@H]3C=C(C)C)CCC2</smiles> is (3R,4S,5S,6S,9S)-3,4-dihydroxy-6'-methoxy-6-(2-methylprop-1-enyl)spiro[1,7-diazatricyclo[7.3.0.03,7]dodecane-5,2'-1H-indole]-2,3',8-trione. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN=C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)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)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)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)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)NC(=O)C)O)NC(=O)C)OCCCCCCCCCCCCCCCC</smiles> is an N-glycosylated dialkylglycerophosphoethanolamine in which the dialkylglycerophosphoethanolamine is 1,2-dihexadecyl-sn-glycero-3-phosphoethanolamine and the glycosylating saccharide is the branched nonasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc, the GlcNAc residue at the reducing end of which is in the ring-opened form. It has a role as a neoglycolipid probe. It derives from a 1,2-dihexadecyl-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>[O-]S([S-])(=O)=O</smiles> is A divalent inorganic anion obtained by removal of both protons from thiosulfuric acid. It has the role of human metabolite. It is also related to or classified as sulfur oxoanion, sulfur oxide, divalent inorganic anion.
The molecule <smiles>C(CCCCCCC)(=O)N[C@H](C([O-])=O)O</smiles> is an N-acyl-(2S)-hydroxyglycinate resulting from the deprotonation of the carboxy group of N-octanoyl-(2S)-hydroxyglycine. The major species at pH 7.3. It is also related to or classified as N-acyl-(2S)-hydroxyglycinate .
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CC(C(=O)[O-])N</smiles> is an alpha-amino-acid anion that is the conjugate base of tryptophan, arising from deprotonation of the carboxy group. It is a conjugate base of a tryptophan.
The molecule <smiles>[H][C@@]1(O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@]([H])(O[C@@H]2O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O)[C@@H](O)CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> is A linear tetrasaccharide consisting of three L-glycero-alpha-D-manno-heptosyl residues and a 3-deoxy-alpha-D-manno-oct-2-ulosonic acid (Kdo) residue linked sequentially (1->2), (1->2) and (1->5); corresponds to the tetrasaccharide epitope from Haemophilus influenzae MAHI 3. It has the role of epitope. It is also related to or classified as tetrasaccharide .
The molecule <smiles>O=C1N[C@H](C(=O)N[C@H]1[C@H](CC)C)CO</smiles> is Cyclo-(Ile-Ser). Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[3He]</smiles> is the stable isotope of helium with relative atomic mass 3.016029. The least abundant (0.000137 atom percent) isotope of naturally occurring helium. It contains a helion.
The molecule <smiles>[NH3+]Cc1ccccc1</smiles> is the conjugate acid of benzylamine; major product at pH 7.3. It is a conjugate acid of benzylamine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C(/C(=C/C(C(=O)O)=O)/C(=O)O)C(O)=O</smiles> is (2Z)-4-oxobut-2-ene-1,2,4-tricarboxylic acid. It is a conjugate acid of (2Z)-4-oxobut-2-ene-1,2,4-tricarboxylate.  It is also related to or classified as enone . It is also related to or classified as tricarboxylic acid.
The molecule <smiles>CC1COCC2=CC3=C(C=C12)C(C(C3(C)C)C)(C)C</smiles> is an organic heterotricyclic compound that is 1,3,4,6,7,8-hexahydrocyclopenta[g]isochromene substituted by methyl groups at positions 4, 6, 6, 7, 8 and 8 respectively. It is a synthetic musk used as a fragrance in cosmetics. It has a role as a fragrance. It is a member of isochromenes and an organic heterotricyclic compound.
The molecule <smiles>C(/C(=C/C(C(=O)[O-])=O)/C(=O)[O-])C([O-])=O</smiles> is A tricarboxylic acid trianion resulting from the deprotonation of all three carboxy groups of(2Z)-4-oxobut-2-ene-1,2,4-tricarboxylate, The major species at pH 7.3. It is also related to or classified as tricarboxylic acid trianion.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS([O-])(=O)=O)[C@@H](CO)OC1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is trianion of UDP-N-acetyl-D-galactosamine 4-sulfate arising from deprotonation of the sulfate and phosphate OH groups; major species at pH 7.3. It is also related to or classified as organosulfate oxoanion . It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O</smiles> is a methyl-branched fatty acid that is tricosanoic acid substituted by a methyl group at position 22. It has a role as a mammalian metabolite. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and a long-chain fatty acid. It derives from a tricosanoic acid.
The molecule <smiles>O=C1C=2C(OC(=C1)C)=C(C3=CC(OC)=CC(=C3C2O)OC)C4=C(O)C=CC(=C4)C=5C(=O)NCC5CC6=CC(OC)=C(O)C=C6</smiles> is Carbonarin J. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>OC1c2ccccc2-c2ccccc12</smiles> is A member of the class of  hydroxyfluorenes that is 9H-fluorene substituted by a hydroxy group at position 9 (the non-aromatic carbon). It has the role of animal metabolite.  It is also related to or classified as secondary alcohol . It is also related to or classified as hydroxyfluorenes.