mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COC(=O)c1c(O)cc2C(=O)c3ccc(c(O)c3C(=O)c2c1C)C1(O)c2cccc(O)c2C(=O)c2c(C)c(C(=O)OC)c(O)cc12</smiles> is A member of the class of hydroxyanthraquinones isolated from the bark of Scutia myrtina. It has been shown to exhibit antiproliferative and antimalarial activities. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of antimalarial. It is also related to or classified as methyl ester .  It is also related to or classified as dihydroxyanthraquinone . It is also related to or classified as ring assembly.
The molecule <smiles>OC(=O)CNC(=O)c1ncnc2[nH]cnc12</smiles> is A purine derivative that consists of glycine having a purin-6-oyl group attached to the amino function via an amide bond. Its functional parent is glycine. It is also related to or classified as N-acylglycine .  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as purines.
The molecule <smiles>CC1=CC(=C(C=C1)C)N</smiles> is a primary arylamine that is aniline in which the hydrogens at the 2- and 5-positions are replaced by methyl groups. It is used in the manufacture of dyes and other chemicals. It is a dimethylaniline and a primary arylamine.
The molecule <smiles>C1[C@@H]2[C@H]([C@@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N</smiles> is 4-[4-[(6S,7R,8R)-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>COC(=O)c1c(O)cc2C(=O)c3ccc(c(O)c3C(=O)c2c1C)C1(OC(=O)C(C)C)c2cccc(O)c2C(=O)c2c(C)c(C(=O)OC)c(O)cc12</smiles> is A member of the class of hydroxyanthraquinones isolated from the bark of Scutia myrtina. It has been shown to exhibit antiproliferative and antimalarial activities. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of antimalarial. It is also related to or classified as methyl ester .  It is also related to or classified as dihydroxyanthraquinone . It is also related to or classified as ring assembly.
The molecule <smiles>OC(=O)CCCCCNC(=O)c1ncnc2[nH]cnc12</smiles> is A purine derivative that consists of 6-aminohexanoic acid having a purin-6-oyl group attached to the amino function via an amide bond. Its functional parent is 6-aminohexanoic acid.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as purines.
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCC)O</smiles> is a D-galactosyl-N-acylsphingosine in which the glycosidic bond has beta-configuration and the ceramide N-acyl group is specified as octanoyl. It is a N-acyl-beta-D-galactosylsphingosine and a C8 beta-D-glycosyl N-acylsphingosine.
The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=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 octadecadienoyl-CoA(4-) resulting from the deprotonation of phosphate and diphosphate functions of linoleoyl-CoA. It is also related to or classified as octadecadienoyl-CoA(4-) .
The molecule <smiles>CCC(C)C(=O)OC1(c2ccc3C(=O)c4cc(O)c(C(=O)OC)c(C)c4C(=O)c3c2O)c2cccc(O)c2C(=O)c2c(C)c(C(=O)OC)c(O)cc12</smiles> is A member of the class of hydroxyanthraquinones isolated from the bark of Scutia myrtina. It has been shown to exhibit antiproliferative and antimalarial activities. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of antimalarial. It is also related to or classified as methyl ester .  It is also related to or classified as dihydroxyanthraquinone . It is also related to or classified as ring assembly.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](C(=O)O)NC(=O)CC[C@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)CO)O)NC(=O)C</smiles> is a glycopeptidolipid consisting of L-lysine, to the N-2 of which is attached an N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetylmuramoyl moiety connected to the amino terminus of the dipeptide L-alanyl-D-isoglutamine, and to the N-6 of which is attached a stearoyl group. It has a role as an epitope. It is a N-acetyl-beta-D-glycosaminyl glycopeptide, a glycopeptidolipid and a glucosamine oligosaccharide.
The molecule <smiles>C[C@H](NCCC[C@H](N)C(O)=O)C(O)=O</smiles> is the N(5)-[(S)-1-carboxyethyl] derivative of L-ornithine. It is also related to or classified as L-ornithine derivative, non-proteinogenic alpha-amino acid.
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 the N(6)-(1,2-dicarboxyethyl) derivative of adenosine 5'-monophosphate. It has the role of fundamental metabolite. Its functional parent is succinic acid. Its functional parent is adenosine 5'-monophosphate. It is a conjugate acid of N(6)-(1,2-dicarboxylatoethyl)-AMP(4-). It is also related to or classified as purine ribonucleoside 5'-monophosphate.
The molecule <smiles>[H][C@]12CCC=C(C)[C@]1(C)[C@@H](OC(=O)c1cccnc1)[C@H](OC(=O)C(OC(C)=O)C(C)C)[C@](C)(O)[C@]2(C)\C=C\C1=CC(=O)OC1</smiles> is Scutebarbatine L(rel). It has the role of metabolite. It is also related to or classified as diterpene lactone.
The molecule <smiles>C[C@H]\\1C/C=C/[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2(C(=O)/C=C/C(=O)[C@@H](/C(=C1)/C)O)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)O</smiles> is a cytochalasan alkaloid found in Chaetomium globosum and Chaetomium brasiliense. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles, a macrocycle and a secondary alpha-hydroxy ketone.
The molecule <smiles>CCCCCC(=O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC([O-])=O</smiles> is conjugate base of 15-dehydro-prostaglandin E1. It has the role of human metabolite. It is also related to or classified as prostaglandin carboxylic acid anion.
The molecule <smiles>[H][C@]12CCC=C(C)[C@]1(C)[C@@H](OC(=O)c1cccnc1)[C@H](OC(C)=O)[C@](C)(O)[C@]2(C)\C=C\C1=CC(=O)OC1</smiles> is Scutebarbatine K(rel). It has the role of metabolite. It is also related to or classified as diterpene lactone.
The molecule <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CNC(C)=O)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC</smiles> is A glycophytoceramide that consists of phytosphingosine having a 6-acetamido-6-deoxy-alpha-D-galactosyl attached at the O-1 position via a glycosidic linkage and a (Z)-tetracos-15-enoyl group attached to the nitrogen. It has the role of ceramide allergen. Its functional parent is alpha-D-galactose. It is also related to or classified as glycophytoceramide.
The molecule <smiles>C[C@H]1[C@@H]2CC(=O)C3=C([C@]2(CCC1=O)C)C(=O)C[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=C)C(C)C(=O)O)C</smiles> is a steroid acid that is ergosta-8,24(28)-dien-26-oic acid substituted by a methyl group at position 4 and oxo groups at positions 3, 7 and 11 (the 4alpha,5alpha stereoisomer). Isolated from Antrodia cinnamomea and Antrodia camphorata, it exhibits cytotoxic and anti-inflammatory activity. It has a role as an antineoplastic agent, an anti-inflammatory agent and a plant metabolite. It is a 3-oxo steroid, a 7-oxo steroid, an 11-oxo steroid, a steroid acid, a monocarboxylic acid and an ergostanoid.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F</smiles> is 1-[[(3S,9R,10S)-16-[[(cyclohexylamino)-oxomethyl]amino]-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]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>S=C=N/C(/C(=O)O[C@@H]1[C@@H](O[C@H]2O[C@@H]([C@@](O)([C@@H](OC(=O)CC(C)C)C)[C@@H](C2)OC)C)[C@@H](O)[C@@H]([C@]3(O)C(O)=C(C(=N)C(C3)=O)C(=O)O)O[C@H]1COC(=O)C)=C\C</smiles> is Paulomycin A2. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C1C2CC3CC1CC(C2)C3</smiles> is adamantane. It is also related to or classified as polycyclic alkane . It is also related to or classified as adamantanes.
The molecule <smiles>[H][C@]12C[C@@H](OCC)O[C@@]1([H])O[C@@]([H])(C2)[C@@]1(C)[C@H](C)C[C@H](OC(=O)c2cccnc2)[C@]2(COC(C)=O)[C@]1([H])CCC[C@]21CO1</smiles> is Scutebarbatine J(rel). It has the role of metabolite. It is also related to or classified as pyridines, aromatic carboxylic acid.
The molecule <smiles>NC(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)C(=O)CCOCCOCCOCCOCCOCCC(N)=O</smiles> is A furan having a nitro group at position 5 and a carboxamido group in turn  bearing a long-chain multifunctional N-alkyl group at position 2.  It is also related to or classified as monocarboxylic acid amide .  It is also related to or classified as polyether . It is also related to or classified as furans, C-nitro compound.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)O)O</smiles> is dianion of UDP-alpha-D-xylose arising from deprotonation of both free diphosphate OH groups. It has a role as a human metabolite. It is a nucleotide-sugar oxoanion and an UDP-monosaccharide(2-). It is a conjugate base of an UDP-alpha-D-xylose.
The molecule <smiles>C1CN2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2[C@@]61C7=CC=CC=C75.Cl</smiles> is a hydrochloride obtained by combining strychnine with one molar equivalent of hydrogen chloride. It has a role as an avicide, a cholinergic antagonist, a glycine receptor antagonist, a rodenticide and a neurotransmitter agent. It is a hydrochloride and an organoammonium salt. It contains a strychnine(1+).
The molecule <smiles>COc1cc(OC)c(cc1OC)[C@@H]1[C@@H](C)C(C)=Cc2c(OC)cc(OC)c(OC)c12</smiles> is A  neolignan  that consists of 1,2-dihydronaphthalene substituted by a 2,4,5-trimethoxyphenyl group at position 1 (the 1S,2R stereoisomer), methyl groups at positions 2 and 3, and methoxy groups at positions 5, 7 and 8 respectively. It has the role of metabolite. It has the role of anti-inflammatory agent. It is also related to or classified as naphthalenes, neolignan, methoxybenzenes.
The molecule <smiles>[Pr+3].CC([O-])=O.CC([O-])=O.CC([O-])=O</smiles> is A praseodymium molecular entity in which a praseodymium(3+) cation is associated with three acetate anions. Used as a heavy atom in protein crystallography experiments (multiple-wavelength anomalous dispersion, multiple isomorphous replacement). It is also related to or classified as praseodymium molecular entity, acetate salt.
The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)N)O</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-tyrosine with the amino group of L-asparagine. It derives from a L-tyrosine and a L-asparagine.
The molecule <smiles>OCCC(O)=O</smiles> is A 3-hydroxy monocarboxylic acid that is propionic acid in which one of the hydrogens attached to the terminal carbon is replaced by a hydroxy group. It has the role of Escherichia coli metabolite. It has the role of human metabolite. Its functional parent is propionic acid. It is a conjugate acid of 3-hydroxypropionate. It is also related to or classified as omega-hydroxy-short-chain fatty acid, 3-hydroxy monocarboxylic acid.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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-])O</smiles> is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontaheptaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontaheptaenoyl-CoA.
The molecule <smiles>[H][C@]12C[C@H](OCC)O[C@@]1([H])O[C@@]([H])(C2)[C@@]1(C)[C@H](C)C[C@H](OC(=O)c2cccnc2)[C@]2(COC(C)=O)[C@]1([H])CCC[C@]21CO1</smiles> is Scutebarbatine I(rel). It has the role of metabolite. It is also related to or classified as pyridines, aromatic carboxylic acid.
The molecule <smiles>[Na+].OS(=O)(=O)CCN1CCN(CC1)CCS([O-])(=O)=O</smiles> is an organic salt that is the monosodium salt of 2,2'-piperazine-1,4-diylbisethanesulfonic acid (PIPES), a buffering agent. It has the role of buffer. It is also related to or classified as organic sodium salt.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCC(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (4R)-4-hydroxypentanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematodes Caenorhabditis elegans and Pristionchus pacificus. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (4R)-4-hydroxypentanoic acid. It is a conjugate acid of an ascr#9(1-).
The molecule <smiles>CC1=CCC[C@@H]2[C@@](C)([C@H]3CC4=C(O3)C(=O)OC4)[C@@](C)(O)[C@@H](O)[C@H](OC(=O)c3cccnc3)[C@@]12C</smiles> is scutebarbatine H. It is also related to or classified as diterpene alkaloid, diterpene lactone.
The molecule <smiles>[NH4+].[NH4+].OC(=O)C(O)(CC([O-])=O)CC([O-])=O</smiles> is A citrate salt in which two of the three carboxy groups are deprotonated and associated with ammonium ions as counter-cations. It has the role of buffer. It is also related to or classified as ammonium salt, citrate salt.
The molecule <smiles>CCCCCCCC(CC(=O)OC(CCC(=O)[O-])[N+](C)(C)C)O</smiles> is an O-acylcarnitine having 3-hydroxydecanoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, a carboxylic ester and an ammonium betaine. It derives from a carnitine.
The molecule <smiles>CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC(=C4)F)F)CC(=O)OC</smiles> is 2-[(2R,4aS,12aS)-8-[[(3,5-difluorophenyl)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CC1=CCC[C@H]2[C@@]1(C)[C@@H](O)[C@H](O)[C@]1(C)O[C@@]3(COC(=O)C3)C[C@H](OC(=O)c3cccnc3)[C@]21C</smiles> is A diterpene alkaloid of group of neo-clerodanes isolated from the whole plants of Scutellaria barbata and has been shown to exhibit neoplastic activity. It has the role of antineoplastic agent. It has the role of plant metabolite. It is also related to or classified as diterpene alkaloid, pyridine alkaloid, oxaspiro compound, organic heterotetracyclic compound.
The molecule <smiles>[NH4+].[NH4+].O[C@H]([C@@H](O)C([O-])=O)C([O-])=O</smiles> is an organic salt that is the diammonium salt of L-(+)-tartaric acid. It is also related to or classified as ammonium salt.
The molecule <smiles>[C@@H]([C@H](C(=O)O)O)(C(=O)O)O</smiles> is a tartaric acid. It is a conjugate acid of a L-tartrate(1-). It is an enantiomer of a D-tartaric acid.
The molecule <smiles>OO</smiles> is an inorganic peroxide consisting of two hydroxy groups joined by a covalent oxygen-oxygen single bond. It has a role as an oxidising agent, a disinfectant, an explosive, an antimicrobial agent, a cofactor, a human xenobiotic metabolite, an apoptosis inducer, a GABA antagonist, a neurotoxin, a genotoxin, a biomarker, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite, a bleaching agent and an emetic. It is an inorganic peroxide and a member of reactive oxygen species. It is a conjugate acid of a hydrogenperoxide(1-).
The molecule <smiles>CC(=O)O[C@H]1C[C@]2(COC(=O)C2)O[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(=O)c3cccnc3)[C@]3(C)[C@H](CCC=C3C)[C@@]12C</smiles> is A diterpene alkaloid of group of neo-clerodanes isolated from the whole plants of Scutellaria barbata and has been shown to exhibit neoplastic activity. It has the role of antineoplastic agent. It has the role of plant metabolite.     It is also related to or classified as acetate ester . It is also related to or classified as diterpene alkaloid, pyridine alkaloid, oxaspiro compound, organic heterotetracyclic compound.
The molecule <smiles>C1C=COc2nccn12</smiles> is A member of the class of imidazo[2,1-b][1,3]oxazines resulting from the fusion of the bond between positions 2 and 1 of 1H-imidazole with the bond between positions 2 and 3 of 3,4-dihydro-2H-1,3-oxazine. It is also related to or classified as imidazo[2,1-b][1,3]oxazines.
The molecule <smiles>C(C(=O)[O-])NCP(=O)(O)[O-]</smiles> is an organophosphate oxoanion obtained by the deprotonation of the carboxy and one of the phosphate OH groups of glyphosate. It is a conjugate base of a glyphosate and a glyphosate(1-).
The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C</smiles> is LSM-38104. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@]1(O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2cccnc2)[C@]2(C)[C@H](CCC(=O)C2=C)[C@@]1(C)\C=C\C1=CC(=O)OC1</smiles> is A diterpene alkaloid of group of neo-clerodanes isolated from the whole plants of Scutellaria barbata and has been shown to exhibit neoplastic activity. It has the role of antineoplastic agent. It has the role of plant metabolite.     It is also related to or classified as butenolide . It is also related to or classified as diterpene alkaloid, pyridine alkaloid, benzoate ester, diterpene lactone.
The molecule <smiles>[O-][N+](=O)c1cn2CCCOc2n1</smiles> is A member of the class of imidazo[2,1-b][1,3]oxazines in which the hydrogen at position 2 is substituted by a nitro group and in which the oxazine ring is fully saturated. It is also related to or classified as imidazo[2,1-b][1,3]oxazines, bicyclic nitroimidazole, C-nitro compound.
The molecule <smiles>C[C@@H]1C[C@@H]([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=CC=CC=C5)COC(=O)C)OC(=O)C)OC(=O)C6=CC=CC=C6</smiles> is a dihydroagarofuran sesquiterpenoid that is the 15-acetoxy derivative of orbiculin G. It is isolated from Microtropis japonica and exhibits antitubercular activity. It has a role as a metabolite and an antitubercular agent. It is a benzoate ester, a bridged compound, a cyclic ether, a dihydroagarofuran sesquiterpenoid and an organic heterotricyclic compound. It derives from an orbiculin G.
The molecule <smiles>C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)OS(=O)(=O)O</smiles> is a steroid sulfate that is the 3-sulfate of androsterone. It has a role as a human metabolite and a mouse metabolite. It is a 17-oxo steroid, a steroid sulfate and an androstanoid. It derives from an androsterone. It is a conjugate acid of an androsterone sulfate(1-). It derives from a hydride of a 5alpha-androstane.
The molecule <smiles>[H][C@]12CC[C@H](O)C(=C)[C@]1(C)[C@@H](OC(=O)c1cccnc1)[C@H](OC(=O)c1ccccc1)[C@](C)(O)[C@]2(C)\C=C\C1=CC(=O)OC1</smiles> is A diterpene alkaloid of group of neo-clerodanes isolated from the whole plants of Scutellaria barbata and has been shown to exhibit neoplastic activity. It has the role of metabolite. It has the role of antineoplastic agent.    It is also related to or classified as butenolide . It is also related to or classified as diterpene alkaloid, pyridine alkaloid, benzoate ester.
The molecule <smiles>CC(\C=C\C=C(C)\C=C\C=C(/C)C([O-])=O)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of neurosporaxanthin. The major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CCCC[C@@H](/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])O</smiles> is a 16-HETE(1-) that is the conjugate base of 16(S)-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 16(S)-HETE. It is an enantiomer of a 16(R)-HETE(1-).
The molecule <smiles>C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C)OC</smiles> is LSM-38124. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]12CC=C[C@](C)(O)[C@]1(C)[C@@H](OC(=O)c1cccnc1)[C@H](OC(=O)c1ccccc1)[C@](C)(O)[C@]2(C)\C=C\C1=CC(=O)OC1</smiles> is A  diterpene alkaloid of group of neo-clerodanes isolated from the whole plants of Scutellaria barbata and has been shown to exhibit neoplastic activity. It has the role of antineoplastic agent. It has the role of plant metabolite.     It is also related to or classified as butenolide . It is also related to or classified as octahydronaphthalenes, diterpene alkaloid, pyridine alkaloid, benzoate ester.
The molecule <smiles>CC(\C=C\C=C(C)\C=C\C1=C(C)C[C@H](CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@H](CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A beta-D-glucoside that is zeaxanthin in which both hydroxy groups have been converted to the corresponding glucosides. It is one of the most polar carotenoids found in nature (solubility in water is 800 ppm, compared with only 12.6 ppm for zeaxanthin itself). Its functional parent is zeaxanthin. It is also related to or classified as beta-D-glucoside . It is also related to or classified as carotenoid .
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)OS(=O)(=O)O)O)O)CO)O)NC(=O)C)O)O)O</smiles> is an oligosaccharide sulfate that is 2-acetamido-beta-D-glucopyanose in which the hydroxy groups at positions 3 and 4 have been glycosylated by alpha-L-fucopyransyl and 4-O-sulfo-beta-D-galactopyranosyl groups, respectively. It is an oligosaccharide sulfate and an amino trisaccharide.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCCCCCCCCCCCCCC)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A saturated fatty acyl-CoA(4-) that is palmitoyl-CoA in which the phosphate and diphosphate groups have been deprotonated to give the corresponding tetra-anion. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as 3-substituted propionyl-CoA(4-) . It is also related to or classified as saturated fatty acyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) .
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OCCc2ccc(O)c(O)c2)[C@@H]1O</smiles> is A disaccharide derivative that consists of hydroxytyrosol in which the alcoholic hydroxy group is glycosylated with a 3-O-beta-D-glucopyranosyl-D-glucopyranosyl residue. Isolated from Picrorhiza scrophulariiflora, it exhibits antioxidant activity. It has the role of antioxidant. It has the role of metabolite. Its functional parent is hydroxytyrosol. It is also related to or classified as catechols . It is also related to or classified as disaccharide derivative.
The molecule <smiles>C\C(CCCC(C)(C)O)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCCC(C)(C)O</smiles> is A carotenol having the structure of 1,1',2,2'-tetrahydro-psi,psi-carotene with hydroxy functions at the 1 and 1' positions.  It is also related to or classified as diol . It is also related to or classified as tertiary alcohol . It is also related to or classified as carotenol.
The molecule <smiles>COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O</smiles> is the monocarboxylic acid anion that is the conjugate base of oroxylin A 7-O-beta-D-glucuronide. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of an oroxylin A 7-O-beta-D-glucuronide.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> is 1-[(3S,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.