mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@]1(O[C@@H](OC(C)=O)[C@H](O)[C@H](OC(=O)C=C(C)C)[C@H]1O)[C@]1([H])c2cccc(O)c2C(=O)c2c(O)cc(C)cc12</smiles> is A C-glycosyl compound that is 1,8-dihydroxy-3-methylanthracen-9(10H)-one substituted by a 1-O-acetyl-3-O-senecioyl-alpha-L-lyxopyranosyl moiety at position 10 via a C-glycosidic linkage (the 10R stereoisomer). It is isolated from the leaves of Alvaradoa haitiensis and exhibits cytotoxicity against human oral epidermoid carcinoma. It has the role of metabolite. It has the role of antineoplastic agent. Its functional parent is 3-methylbut-2-enoic acid.    It is also related to or classified as acetate ester . It is also related to or classified as C-glycosyl compound, polyphenol, anthracenes.
The molecule <smiles>C1=CC=C2C(=C1)C(C3=CC=CC=C32)O</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 a role as an animal metabolite. It is a member of hydroxyfluorenes and a secondary alcohol.
The molecule <smiles>CC/C=C\\C/C=C\\C=C\\C(=O)C/C=C\\C/C=C\\CCCCCC(=O)[O-]</smiles> is a docosanoid anion that is the conjugate base of (7Z,10Z,14E,16Z,19Z)-13-oxodocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a polyunsaturated fatty acid anion, an oxo fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a (7Z,10Z,14E,16Z,19Z)-13-oxodocosapentaenoic acid.
The molecule <smiles>C1CCN2[C@@H](CN(C1)C(=O)NC3=CC(=CC=C3)F)[C@@H]([C@@H]2CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5</smiles> is (8R,9S,10R)-N-(3-fluorophenyl)-10-(hydroxymethyl)-9-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O[C@@H]([C@@H]1O)CO)O[C@H]2[C@@H](O)[C@H](OC(O)[C@@H]2O)CO)[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is A galactotriose consisting of two alpha-D-galactopyranose and a D-galactopyranose residues joined in sequence by (1->3) gllycosidic bonds. It is also related to or classified as galactotriose.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 1-[[(3S,9R,10S)-16-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-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>CCCCCCCCCCCCn1cc[n+](C)c1</smiles> is A 1-alkyl-3-methylimidazolium in which the alkyl substituent at C-1 is dodecyl. It is also related to or classified as 1-alkyl-3-methylimidazolium .
The molecule <smiles>[H][C@]1(O[C@@H](OC(C)=O)[C@H](O)[C@H](O)[C@H]1O)[C@]1([H])c2cccc(O)c2C(=O)c2c(O)cc(C)cc12</smiles> is A C-glycosyl compound that is 1,8-dihydroxy-3-methylanthracen-9(10H)-one substituted by a (1-O-acetyl)-alpha-L-lyxopyranosyl moiety at position 10 via a C-glycosidic linkage (the 10R stereoisomer). It is isolated from the leaves of Alvaradoa haitiensis and exhibits cytotoxicity against human oral epidermoid carcinoma. It has the role of metabolite. It has the role of antineoplastic agent.    It is also related to or classified as acetate ester . It is also related to or classified as C-glycosyl compound, polyphenol, anthracenes.
The molecule <smiles>CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5</smiles> is a biphenylyltetrazole that is an angiotensin II receptor antagonist used mainly for the treatment of hypertension. It has a role as an antihypertensive agent, an angiotensin receptor antagonist, an environmental contaminant and a xenobiotic. It is a biphenylyltetrazole and an azaspiro compound.
The molecule <smiles>C[C@H]1CCC(=O)[C@](C[C@@H]([C@@H]2[C@@H](C1)OC(=O)C2=C)OC(=O)C(=C)C)(C)OC(=O)C</smiles> is a germacranolide isolated from Lychnophora antillana and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a cyclic ketone and a germacranolide.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino nonasaccharide consisting of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and D-glucose residues linked sequentially (2->3), (1->3), (1->3) and (1->4), to the N-acetyl-beta-D-glucosaminyl residue is also linked (2->6) an N-acetyl-alpha-neuraminyl residue, while the galactosyl residue proximal to the reducing end has also linked (1->3) to it an alpha-L-fucosyl (1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl trisaccharide unit. It is also related to or classified as glucosamine oligosaccharide, neuraminic acids, amino nonasaccharide.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H](N([C@H]2CO)C(=O)C3CC3)CNC(=O)NC(C)C</smiles> is LSM-42281. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[Cl-].CCCCCCCCCCn1cc[n+](C)c1</smiles> is an organic chloride salt in which the cationic component is 1-decyl-3-methylimidazolium. It is also related to or classified as organic chloride salt.
The molecule <smiles>[H][C@]1(O[C@@H](OC(C)=O)[C@H](O)[C@H](O)[C@H]1O)[C@@]1([H])c2cccc(O)c2C(=O)c2c(O)cc(C)cc12</smiles> is A C-glycosyl compound that is 1,8-dihydroxy-3-methylanthracen-9(10H)-one substituted by a (1-O-acetyl)-alpha-L-lyxopyranosyl moiety at position 10 via a C-glycosidic linkage (the 10S stereoisomer). It is isolated from the leaves of Alvaradoa haitiensis and exhibits cytotoxicity against human oral epidermoid carcinoma. It has the role of metabolite. It has the role of antineoplastic agent.    It is also related to or classified as acetate ester . It is also related to or classified as C-glycosyl compound, polyphenol, anthracenes.
The molecule <smiles>CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1O)C(=O)C4=C(C3=O)C(=CC=C4)O)[O-])O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)[NH+](C)C)O</smiles> is a zwitterion obtained by transfer of a proton from the 5-hydroxy to the tertiary amino group of 11-deoxy-beta-rhodomycin; major species at pH 7.3. It is a tautomer of an 11-deoxy-beta-rhodomycin.
The molecule <smiles>C=CCC1=CC=C(C=C1)OS(=O)(=O)[O-]</smiles> is a phenyl sulfate oxoanion that is the conjugate base of chavicol hydrogen sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a chavicol hydrogen sulfate.
The molecule <smiles>C[C@@H](O)C([O-])=O</smiles> is an optically active form of lactate having (R)-configuration. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as lactate .
The molecule <smiles>CC(C)[C@@H]1COCC2=CN(CC[C@@H](C(=O)N1)CC3=CC=C(C=C3)OC)N=N2</smiles> is (4S,7R)-4-[(4-methoxyphenyl)methyl]-7-propan-2-yl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@](O)(CCO)CC([O-])=O</smiles> is the (R)-enantiomer of mevalonate. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as 3,5-dihydroxy-3-methylpentanoate .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 16 carbons and 0 double bonds. Its functional parent is 15-methylhexadecasphing-4-enine. It is also related to or classified as N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine .
The molecule <smiles>CCCCCCCCCCn1cc[n+](C)c1</smiles> is A 1-alkyl-3-methylimidazolium in which the alkyl substituent at C-1 is decyl. It is also related to or classified as 1-alkyl-3-methylimidazolium .
The molecule <smiles>COc1cc(O)c2C(=O)C3=C([C@@H](O)[C@](C)(O)[C@H](O)[C@H]3O)C(=O)c2c1-c1c(OC)cc2C(=O)c3cc(C)c(O)cc3C(=O)c2c1O</smiles> is Alterporriol G and H (Atropisomers). It has the role of metabolite. It is also related to or classified as dihydroxyanthraquinone .
The molecule <smiles>C[C@@H]([C@@H](/C=C/C=C/C1=C(C(=CC=C1)O)CO)O)O</smiles> is a hydroxybenzyl alcohol that is pyriculariol in which the aldehyde goup has been reduced to the corresponding alcohol. It has a role as a fungal metabolite. It is a heptaketide, an aromatic primary alcohol, a hydroxybenzyl alcohol, a secondary allylic alcohol and a homoallylic alcohol.
The molecule <smiles>CC(C)CCCCCCCCCCCCCCCCCO</smiles> is a long-chain primary fatty alcohol that is nonadecan-1-ol substituted by a methyl group at position 18. It derives from a hydride of a nonadecane.
The molecule <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@H]1O)CO)O)[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranose, alpha-L-arabinopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by (1->2) and (1->3) glycosidic bonds. It is also related to or classified as acetamides, amino trisaccharide.
The molecule <smiles>CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(\C=N\N1CCN(CC1)C1CCCC1)c(O)c4c3C2=O</smiles> is rifapentine. It has the role of antitubercular agent. It has the role of leprostatic drug. It is also related to or classified as rifamycins, N-alkylpiperazine, N-iminopiperazine.
The molecule <smiles>O=C1C2=C(C=C[N+](=C2)[C@H](C(=O)O)[C@H](CC)C)C(O)(C)C3C1=CC(C)(C)C3</smiles> is Stereumamide B. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O[C@](CC(=O)NCCC(N1C(=O)CCC1(O)C([O-])=O)C([O-])=O)(CC(=O)OCCN1C(=O)CCC1(O)C([O-])=O)C([O-])=O</smiles> is A citrate siderophore possessing four carboxylate groups suitable for iron coordination. It has the role of siderophore. It is also related to or classified as tetracarboxylic acid anion.
The molecule <smiles>C[C@H]1CNCCCN1S(=O)(=O)C2=CC=CC3=C2C(=CN=C3)C.Cl.Cl</smiles> is a hydrochloride salt resulting from the reaction of (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane with 2 mol eq. of hydrogen chloride. An ATP-competitive inhibitor of Rho kinase (ROCK). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It contains a (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane(2+).
The molecule <smiles>C(CCCS)CCO[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)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)COP(=O)(O)OCCN)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)N</smiles> is a linear pentasaccharide derivative consisting of an alpha-D-mannose residue, a 6-O-[(2-aminoethoxy)(hydroxy)phosphoryl-alpha-D-mannose residue, two further alpha-D-mannose residues and one beta-D-glucosamine residue, linked sequentially (1->2), (1->2), (1->6) and (1->4), with the glucosamine residue linked glycosidically to a 6-sulfanylhexyl group. It is a glycoside and a pentasaccharide derivative.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)\C=C\c1ccccc1)c1c(OC)cc(C)c2c1oc(C[C@@H](C)O)cc2=O</smiles> is A C-glycosyl compound consisting of 2-[(2R)-2-hydroxypropyl]-7-methoxy-5-methyl-4H-chromen-4-one substituted by a beta-D-[2-O-(E)-cinnamoyl]glucopyranosyl residue at position 8 via a C-glycosidic linkage. It is isolated from the leaves of Aloe barbadensis and exhibits anti-inflammatory activity. It has the role of metabolite. It has the role of anti-inflammatory agent.   It is also related to or classified as secondary alcohol . It is also related to or classified as C-glycosyl compound, chromones, cinnamate ester.
The molecule <smiles>O[C@H](Cc1ccc(O)cc1)C(O)=O</smiles> is (R)-3-(4-hydroxyphenyl)lactic acid. It is a conjugate acid of (R)-3-(4-hydroxyphenyl)lactate. It is also related to or classified as 3-(4-hydroxyphenyl)lactic acid .
The molecule <smiles>C(N)(=O)[C@H](O)C1=CC=CC=C1</smiles> is A mandelamide in which the stereocentre at position 2 has R-configuration. It is also related to or classified as mandelamide .
The molecule <smiles>CN1CC[C@@H]2CC[C@@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N(CCCC1=O)C)C#N)OC</smiles> is LSM-42290. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CNC</smiles> is 1-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-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>NCCCC[C@@H](NC(=O)c1cccc(O)c1O)C(=O)N[C@@H](CO)C(O)=O</smiles> is A catechol-type siderophore with a structure of D-lysyl-L-serine substituted on N(2) of the lysyl residue by a 2,3-dihydroxybenzoyl group. It is produced by the Gram-negative bacillus Dickeya dadantii (previously known as Erwinia chrysanthem). Only the catecholate hydroxyl groups participate in metal coordination, so chrysobactin cannot provide full 1:1 coordination of Fe(III); at neutral pH and concentrations of about 0.1 mM, ferric chrysobactin exists as a mixture of bis and tris complexes. It has the role of siderophore. It has the role of bacterial metabolite. It is also related to or classified as primary alcohol .  It is also related to or classified as catechols . It is also related to or classified as dipeptide . It is also related to or classified as monocarboxylic acid, primary amino compound.
The molecule <smiles>CC(C)=CCc1c(O)cc2oc3C=C(O)C(=O)C(CC=C(C)C)(CC=C(C)C)c3c(=O)c2c1O</smiles> is A member of the class of xanthones that is 3,6,8-trihydroxy-1H-xanthene-2,9-dione substituted by geminal prenyl groups at position 1 and a single prenyl group at position 7. It is isolated from the stem barks of Allanblackia monticola and exhibits antiplasmodial activity. It also shows weak cytotoxicity against human melanoma cells. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of antiplasmodial drug. It is also related to or classified as polyphenol, xanthones.
The molecule <smiles>C(=O)[C@@H](C(=O)[O-])N</smiles> is an L-amino acid anion, being the conjugate base of L-3-oxoalanine. It has a role as a Saccharomyces cerevisiae metabolite. It is a 3-oxo monocarboxylic acid anion and a L-alpha-amino acid anion. It is a conjugate base of a L-3-oxoalanine.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COC[C@@H](COP(=O)([O-])OCC[NH3+])OC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)/C)/C)/C)C</smiles> is a zwitterion obtained by transfer of a proton from the phosphate to the amino group of a glycerophosphoethanolamine. Positions 1 and 2 of sn-glycero-3-phospho-ethanolamine are substituted by geranylgeranyl groups. It is a tautomer of a 2,3-bis-O-(geranylgeranyl)-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]5[C@H](O)[C@@H](O)[C@H](O[C@H]6[C@H](O)[C@@H](O)C(O)O[C@@H]6CO)O[C@@H]5CO)[C@@H]4O)[C@@H]3NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino heptasaccharide consisting of a hexasaccharide backbone comprising alpha-D-galactosyl, beta-D-galactosyl, N-acetyl-beta-D-galactosaminyl,alpha-D-galactosyl, beta-D-galactosyl and (at the reducing end) D-glucose residues linked sequentially (1->3), (1->3), (1->3), (1->4) and (1->4), to the D-galactosyl residue proximal to the non-reducing end is also linked (1->2) an alpha-L-fucosyl residue. It is also related to or classified as galactosamine oligosaccharide, amino heptasaccharide, carbohydrates and carbohydrate derivatives.
The molecule <smiles>CCCC(=O)OCC\C=C/C=C</smiles> is (Z)-3,5-Hexadienyl butyrate. It is also related to or classified as butyrate ester . It is also related to or classified as fatty acid ester .
The molecule <smiles>O=C1NC(=O)\C(S1)=C\C1=CC2=C(C=C1)N=CC=N2</smiles> is A quinoxaline derivative  that is quinoxaline in which the hydrogen at position 6 is replaced by a (2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl group. It is a potent inhibitor of the PI3Kgamma, with an IC50 of 8 nM and inhibits the progression of joint inflammation and damage in both lymphocyte-independent and dependent mouse models of rheumatoid arthritis. It has the role of antirheumatic drug. It has the role of EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It has the role of anti-inflammatory agent. It is also related to or classified as quinoxaline derivative, thiazolidinediones.
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]2O[C@@H]2[C@@H](NC(C)=O)[C@@H](O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino hexasaccharide made up from two fucose, two galactose, one glucosamine and one glucose unit (at the reducing end). It is also related to or classified as glucosamine oligosaccharide, amino hexasaccharide.
The molecule <smiles>[H][C@@]12CC[C@@](C)(O)[C@]1([H])[C@H](O)[C@@](O)(CC[C@]2(C)O)C(C)C</smiles> is A guaiane sesquiterpenoid that is 1,5-cis-guaiane substituted by hydroxy groups at positions 4, 6, 7 and 10. It is isolated from the rhizomes of Alisma orientale and exhibits antihepatitis B activity. It has the role of metabolite. It has the role of anti-HBV agent. It is also related to or classified as tertiary alcohol . It is also related to or classified as secondary alcohol . It is also related to or classified as guaiane sesquiterpenoid, carbobicyclic compound.
The molecule <smiles>N[O]</smiles> is the parent compound of the aminoxyl group of radicals. It is an inorganic radical and a member of reactive nitrogen species.
The molecule <smiles>C(CCCCO)CCC[C@H]1[C@H](O1)CCCCCCCC(=O)O</smiles> is a 9,10-epoxy-18-hydroxyoctadecanoic acid in which the chiral centres at positions 9 and 10 have R- and S-configuration respectively. It is a conjugate acid of a (9R,10S)-9,10-epoxy-18-hydroxyoctadecanoate. It is an enantiomer of a (9S,10R)-9,10-epoxy-18-hydroxyoctadecanoic acid.
The molecule <smiles>S1S[C@]23N([C@@H]4[C@@H](O)[C@@H](O)CC([C@@H]4C2)=O)C([C@]15N([C@@H]6[C@@H](O)[C@@H](OC)CC([C@@H]6C5)=O)C3=O)=O</smiles> is Brocazine D.  It is also related to or classified as organic disulfide .  It is also related to or classified as 2,5-diketopiperazines . It is also related to or classified as indoles, organic heteropentacyclic compound.
The molecule <smiles>CC(=O)N1[C@H]([C@@H]([C@H]1CO)C2=CC=C(C=C2)C3=CC=CC(=C3)C#N)CN(C)C(=O)C</smiles> is N-[[(2R,3S,4S)-1-acetyl-3-[4-(3-cyanophenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-N-methylacetamide. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>O=C(OC)C1=C(O)C=C(C=O)C(=C1C)O</smiles> is Hypoxyphenone. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>O[C@@H](C([O-])=O)c1ccccc1</smiles> is A mandelate that is the conjugate base of (R)-mandelic acid. It is also related to or classified as mandelate .
The molecule <smiles>S(O[C@@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)OC[C@H]3O[C@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)[C@H]3O)O[C@@H]1CO)(O)(=O)=O</smiles> is [(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-Acetamido-6-[[(2R,3R,4R,5R,6S)-5-acetamido-3,6-dihydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives.
The molecule <smiles>CC(C)(CO)[C@@H](O)C([O-])=O</smiles> is (R)-pantoate. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>CC(C)CCCCCCCCCCC[C@@H](O)[C@@H](N)COP(O)(O)=O</smiles> is A phosphosphingolipid that is 15-methylhexadecasphinganine bearing a single phospho substituent at position 1. Its functional parent is 15-methylhexadecasphinganine. It is a conjugate acid of 15-methylhexadecasphinganine 1-phosphate(1-). It is also related to or classified as sphingoid 1-phosphate .
The molecule <smiles>[Cl-].CCCCCCCCn1cc[n+](C)c1</smiles> is an organic chloride salt in which the cationic component is 3-methyl-1-octylimidazolium. It is also related to or classified as organic chloride salt.
The molecule <smiles>[H][C@@]12[C@]3(C)CCC[C@]1(C)c1cc4c(O)ccc(O)c4cc1C(=O)[C@]2(O)OC3</smiles> is an organic heteropentacyclic compound comprising (2aS,5aR,8aR,8bS)-8a-hydroxy-2a,5a-dimethyldecahydro-8H-naphtho[1,8-bc]furan-8-one ortho-fused to C-6 and C-7 of naphthalene-1,4-diol. An antiplasmodial drug isolated from New Caledonian deep water sponge. It has the role of metabolite. It has the role of antiplasmodial drug. Its functional parent is naphthalene-1,4-diol. It is also related to or classified as polyphenol, organic heteropentacyclic compound, cyclic ketone, cyclic hemiketal.
The molecule <smiles>CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of tolmetin, obtained by deprotonation of the carboxy group. It is a conjugate base of a tolmetin.
The molecule <smiles>C1=CC2=C(C(C1O)O)NC(=CC2=O)C(=O)[O-]</smiles> is conjugate base of 7,8-dihydro-7,8-dihydroxykynurenic acid; major species at pH 7.3. It is a quinolinemonocarboxylate and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 7,8-dihydro-7,8-dihydroxykynurenic acid.
The molecule <smiles>CCCCCC(=O)OC1C(C(C/C(=C/C(=O)OC)/C2(COC3=C2C1=CC4=C3OCO4)C(=O)C(=O)OC)C)C</smiles> is an organic heterotetracyclic compound isolated from the stems of Kadsura matsudai. It has a role as a plant metabolite. It is an organic heterotetracyclic compound, a cyclic ether, a methyl ester, an alpha-ketoester, an enoate ester and a hexanoate ester.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino octasaccharide comprised of a sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine,beta-D-galactose and N-acetyl-beta-D-glucosamine residues, linked (1->4), (1->3), (1->4), (1->3) and (1->4), to the reducing-end and centrally positioned GlcNAc residues of which are also (1->3)-linked alpha-L-fucose residues. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino octasaccharide.
The molecule <smiles>CCCCCCCCn1cc[n+](C)c1</smiles> is A 1-alkyl-3-methylimidazolium in which the alkyl substituent at C-1 is octyl. It is also related to or classified as 1-alkyl-3-methylimidazolium .
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)OC)OC)OC(=O)C</smiles> is a monosaccharide derivative that is the 4-O-acetyl-2,3-di-O-methyl derivative of alpha-L-fucopyranose. It has a role as an epitope. It derives from an alpha-L-fucose.