mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>OC[C@H]1O[C@@H](Oc2ccc(COC(=O)c3ccc(O)c(O)c3)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A beta-D-glucoside in which a beta-D-glucopyranosyl residue is attached at position 4 of 4-hydroxybenzyl 3,4-dihydroxybenzoate via a glycosidic linkage. It is isolated from the trunk barks of Amburana cearensis and exhibits antimalarial, neuroprotective, hepatoprotective and antioxidant activities. It has the role of antioxidant. It has the role of metabolite. It has the role of antimalarial. It has the role of hepatoprotective agent. It has the role of neuroprotective agent. It is also related to or classified as beta-D-glucoside . It is also related to or classified as catechols . It is also related to or classified as benzoate ester.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C[NH3+])O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)[NH3+])O)[NH3+]</smiles> is a quadruply-charged organic cation arising from protonation of the four amino groups of kanamycin A; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate acid of a kanamycin A.
The molecule <smiles>C[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)O)N</smiles> is a tetrapeptide composed of L-alanine, L-tryptophan, L-asparagine, and L-aspartic acid joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-tryptophan, a L-asparagine and a L-aspartic acid.
The molecule <smiles>CC(C)([C@@H](O)C(O)=O)C(O)=O</smiles> is the (R)-enantiomer of 3,3-dimethylmalic acid. Its functional parent is succinic acid. It is a conjugate acid of (R)-3,3-dimethylmalate(2-). It is also related to or classified as dicarboxylic fatty acid, 2-hydroxydicarboxylic acid.
The molecule <smiles>COc1cc(oc(=O)c1)-c1cccnc1</smiles> is Anibine. Its functional parent is 4-hydroxy-6-(pyridin-3-yl)-2H-pyran-2-one. It is also related to or classified as 2-pyranones.
The molecule <smiles>C[C@@](O)(CCOP(O)(O)=O)CC(O)=O</smiles> is A carboxyalkyl phosphate that is mevalonic acid phosphorylated at position 5. It has the role of mouse metabolite. Its functional parent is (R)-mevalonic acid. It is a conjugate acid of (R)-5-phosphonatomevalonate(3-). It is also related to or classified as primary alcohol . It is also related to or classified as carboxyalkyl phosphate.
The molecule <smiles>CCN(CC)C(=O)/C(=C/C1=CC(=C(C(=C1)O)O)[N+](=O)[O-])/C#N</smiles> is a monocarboxylic acid amide that is N,N-diethylprop-2-enamide in which the hydrogen at position 2 is substituted by a cyano group and the hydrogen at the 3E position is substituted by a 3,4-dihydroxy-5-nitrophenyl group. It has a role as an EC 2.1.1.6 (catechol O-methyltransferase) inhibitor, an antiparkinson drug, a central nervous system drug and an antidyskinesia agent. It is a monocarboxylic acid amide, a nitrile, a member of catechols and a member of 2-nitrophenols.
The molecule <smiles>CCCCCCCCCCCCCCCC(O)C(=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 17 carbons and 0 double bonds and is 2-hydroxylated. 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>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1NC(C)=O)C([O-])=O)C([O-])=O</smiles> is the organophosphate oxoanion of overall charge -4 formed from undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine at pH 7.3. It is also related to or classified as organophosphonate oxoanion.
The molecule <smiles>C=12NC=3C4=C(C=CC3)C([C@]5([H])[C@@](O)(C41)[C@]([C@@](CC5)(C)C=C)([N+]#[C-])[C@@]6([C@@](O6)(C2(C)C)[H])[H])(C)C</smiles> is an ambiguine that consists of a 5,5,7,10,10-pentamethyl-4,5,5a,6a,6b,7,8,9,9a,10-decahydro-10dH-6-oxa-4-azacyclopropa[6,7]cyclohepta[1,2,3,4-mno]aceanthrylen-10d-ol skeleton with an ethenyl substituent at position 7 and an isocyano group at position 6b (the 5aS,6aR,6bR,7R,9aR,10dR stereoisomer). An antimicrobial agent isolated from the cyanobacterium strain Fischerella. It has the role of antibacterial agent. It has the role of antifungal agent. It has the role of bacterial metabolite.  It is also related to or classified as tertiary alcohol . It is also related to or classified as epoxide . It is also related to or classified as isocyanide . It is also related to or classified as ambiguine, organic heterohexacyclic compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a phytoceramide in which the ceramide N-acyl group is specified as octacosanoyl. It is a N-acylphytosphingosine and a N-(ultra-long-chain-acyl)-sphingoid base.
The molecule <smiles>CC1=C(C(=C(C=C1)O)O)Cl</smiles> is a chlorocatechol that is catechol which is substituted by a chlorine at position 3 and a methyl group at position 4. It is a methylcatechol, a chlorocatechol and a member of monochlorobenzenes. It derives from a 4-methylcatechol.
The molecule <smiles>C1[C@H]2[C@H]([C@H](N2C(=O)CN1C(=O)C3=CC=CC=C3F)CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5</smiles> is (6R,7R,8S)-4-[(2-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-(2-phenylethynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>OC[C@@H](O)C([O-])=O</smiles> is A glycerate that is the conjugate base of D-glyceric acid, obtained by deprotonation of the carboxy group. It has the role of algal metabolite. It is also related to or classified as glycerate .
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO</smiles> is N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[H][C@]12Cc3ccc(OC)c(OC)c3CN1CCc1cc3OCOc3cc21</smiles> is A canadine which has R configuration. It is also related to or classified as canadine .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=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-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 18 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>CCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@@H]([NH3+])C(O[C@H](CO)[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups and protonation of the amino group of UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-D-glucosamine. It is also related to or classified as UDP-3-O-(3-hydroxytetradecanoyl)-D-glucosamine(1-) .
The molecule <smiles>[H][C@]1(O[C@@H](OC(C)=O)[C@H](O)[C@H](O)[C@H]1O)[C@]1(O)C2=CCCC(O)=C2C(=O)c2c(O)cc(C)cc12</smiles> is A C-glycosyl compound that is 1,8,10-trihydroxy-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>CN(C)CCSS(=O)(=O)O</smiles> is an S-alkyl thiosulfate having 2-(dimethylamino)ethyl as the alkyl group. It is a S-alkyl thiosulfate and a tertiary amino compound.
The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=C(N=C43)NCCCCCCN)N)O)OP(=O)(O1)O</smiles> is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP in which the hydrogen at position 2 on the purine fragment is replaced by a 6-aminohexylamino group It is a 3',5'-cyclic purine nucleotide, an adenyl ribonucleotide, a secondary amino compound and a primary amino compound. It derives from a 3',5'-cyclic AMP.
The molecule <smiles>O=C1N[C@H](C(=O)N[C@H]1C(O)C=2C3=C(C=CC=C3)NC2C(C=C)(C)C)C</smiles> is Rubrumline M. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>Cc1cn([C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O</smiles> is A pyrimidine ribonucleoside 5'-diphosphate in which the pyrimidine element is 5-methyluracil. Its functional parent is ribothymidine. It is a conjugate acid of TDP(3-). It is also related to or classified as pyrimidine ribonucleoside 5'-diphosphate.
The molecule <smiles>[H][C@]1(O[C@@H](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 3-O-senecioyl-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. Its functional parent is 3-methylbut-2-enoic acid. It is also related to or classified as C-glycosyl compound, polyphenol, anthracenes.
The molecule <smiles>CCCCCCCCCCCC(=O)[O-].[Na+]</smiles> is an organic sodium salt resulting from the replacement of the proton from the carboxy group of dodecanoic acid by a sodium ion. It has a role as a detergent. It contains a dodecanoate.
The molecule <smiles>CCC(C)C(C(=O)O)N</smiles> is a branched chain amino acid that consists of 3-methylpentanoic acid bearing an amino substituent at position 2. It is an alpha-amino acid and a branched-chain amino acid.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)C(=O)NC4=CC=C(C=C4)F</smiles> is LSM-42278. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[H]C(=O)[C@@H](C)O</smiles> is the (R)-stereoisomer of lactaldehyde. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is also related to or classified as lactaldehyde .
The molecule <smiles>[H][C@]1(O[C@@H](O)[C@H](OC(=O)C=C(C)C)[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 2-O-senecioyl-alpha-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. Its functional parent is 3-methylbut-2-enoic acid. It is also related to or classified as C-glycosyl compound, polyphenol, anthracenes.
The molecule <smiles>CC(=O)O.C(=N)(N)N</smiles> is an organic salt obtained by combining guanidine with one molar equivalent of acetic acid. It contains a guanidinium and an acetate.
The molecule <smiles>C1=CC=C(C=C1)CCCCC(=O)O</smiles> is a monocarboxylic acid that is valeric acid substituted by a phenyl group at the delta-position. It is a monocarboxylic acid and a member of benzenes. It derives from a valeric acid.
The molecule <smiles>[H][C@@]12N3CC[C@@]11c4cc(c(OC)cc4N(C)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@@H]2CN(CCc3c1[nH]c1ccccc31)C[C@](O)(CC)C2)C(=O)OC</smiles> is vincaleukoblastine. It has the role of antineoplastic agent. It has the role of immunosuppressive agent. It has the role of microtubule-destabilising agent. It has the role of plant metabolite. It is also related to or classified as methyl ester . It is also related to or classified as tertiary alcohol .     It is also related to or classified as acetate ester . It is also related to or classified as vinca alkaloid, organic heterotetracyclic compound, organic heteropentacyclic compound, indole alkaloid fundamental parent, tertiary amino compound.
The molecule <smiles>[H]C(CCCCCC)=C([H])CCCCCC(O)=O</smiles> is A tetradecenoic acid having its double bond in the 7-position. It is also related to or classified as tetradecenoic acid .
The molecule <smiles>[H][C@]1(O[C@@H](O)[C@H](OC(=O)C=C(C)C)[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 2-O-senecioyl-alpha-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 C-glycosyl compound, polyphenol, anthracenes.
The molecule <smiles>CC1=[N+](C2=C(N1CCOC)C(=O)C3=CC=CC=C3C2=O)CC4=NC=CN=C4.[Br-]</smiles> is an organic bromide salt consisting of sepantronium cations and bromide anions. It has been found to selectively inhibit survivin (BIRC5) gene promoter activity and to down-regulate survivin in vitro, so leading to induction of apoptosis. It has a role as an antineoplastic agent, a survivin suppressant and an apoptosis inducer. It contains a sepantronium.
The molecule <smiles>C1=C(C(=CC(=C1Cl)O)Cl)O</smiles> is a dichlorohydroquinone that is hydroquinone substituted by chloro groups at positions 2 and 5 respectively. It has a role as a bacterial xenobiotic metabolite.
The molecule <smiles>CCOC(=O)OC(=O)OCC</smiles> is the diethyl ester of dicarbonic acid. Its functional parent is dicarbonic acid. It is also related to or classified as acyclic carboxylic anhydride.
The molecule <smiles>O1C(C(O)CC=2C1=CC(O)=CC2O)C3=C(OC)C(O)=C(C=C3)COC</smiles> is 2-[3-hydroxy-2-methoxy-4-(methoxymethyl)phenyl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 1-[[(3S,9S,10R)-16-(dimethylamino)-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-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 16 carbons and 0 double bonds. Its functional parent is 15-methylhexadecaphytosphingosine. It is also related to or classified as N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine .
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](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A linear amino pentasaccharide comprising one fucose, two galactose, one glucosamine and one glucose unit (at the reducing end), linked as shown. It is also related to or classified as glucosamine oligosaccharide, amino pentasaccharide.
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(O)c2cccc(O)c2C(=O)c2c(O)cc(C)cc12</smiles> is A C-glycosyl compound that is 1,8,10-trihydroxy-3-methylanthracen-9-one substituted by a 1-O-acetyl-3-O-senecioyl-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. 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>C([C@H]([C@H](C(=O)[O-])O)O)O</smiles> is an erythronate that is the conjugate base of D-erythronic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a D-erythronic acid.
The molecule <smiles>CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)[O-]</smiles> is a dicarboxylic acid monoanion. It is a conjugate base of a methotrexate. It is a conjugate acid of a methotrexate(2-).
The molecule <smiles>S(OC[C@H]1OC(OC[C@H]2O[C@@H](O)[C@H](NC(=O)C)[C@@H](OC3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O)(O)(=O)=O</smiles> is [(2R,3S,4R,5R)-5-Acetamido-6-[[(2R,3R,4R,5R,6R)-5-acetamido-3,6-dihydroxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives.
The molecule <smiles>O.O.O.O.O.O.O.O.O.O.O.O.[Al+3].[K+].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O</smiles> is A hydrate resulting from the the formal combination of anhydrous potassium aluminium sulfate with 12 mol eq. of water. It has the role of mordant. It has the role of astringent. It has the role of flame retardant. It is also related to or classified as potassium salt, hydrate, aluminium salt, metal sulfate.
The molecule <smiles>CCCCCCCCCCCCCCC(O)C(=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 and is 2-hydroxylated. 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>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](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino hexasaccharide comprising two fucose, two galactose, one glucosamine and one glucose unit (at the reducing end), linked as shown. It is also related to or classified as glucosamine oligosaccharide, amino hexasaccharide.
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(O)c2cccc(O)c2C(=O)c2c(O)cc(C)cc12</smiles> is A C-glycosyl compound that is 1,8,10-trihydroxy-3-methylanthracen-9-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>CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NN=N[N-]5)C(=O)[O-]</smiles> is a monocarboxylic acid anion resulting from the deprotonation of the tetrazole NH group and carboxy group of candesartan. It is the major species at pH 7.3. It is a conjugate base of a candesartan.
The molecule <smiles>O[As](O)[O-]</smiles> is an arsenite ion resulting from the removal of a proton from one of the hydroxy groups of arsenous acid. It is an arsenite ion and a monovalent inorganic anion. It is a conjugate base of an arsenous acid. It is a conjugate acid of an arsenite(2-).
The molecule <smiles>O[C@H](CC([O-])=O)C([O-])=O</smiles> is an optically active form of malate having (R)-configuration. It is also related to or classified as malate(2-) .
The molecule <smiles>C1CC2=[N+](C1)C=C(NC2=O)CC3=CNC4=CC=CC=C43</smiles> is a member of the class of indoles that is 1H-indole substituted by a (1-hydroxy-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-5-ium-3-yl)methyl group at position 3. It is the major species at pH 7.3. It is an organic cation, a member of indoles, a pyrrolopyrazine and an organic hydroxy compound.
The molecule <smiles>CCCCCCCCCCCCCCCCC(=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 17 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>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[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 pentasaccharide consisting of D-glucose at the reducing end having an alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl moiety attached at the 4-position. It is also related to or classified as glucosamine oligosaccharide, amino pentasaccharide.
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 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. 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>C(CC=O)CC=O</smiles> is a dialdehyde comprised of pentane with aldehyde functions at C-1 and C-5. It has a role as a cross-linking reagent, a disinfectant and a fixative.
The molecule <smiles>C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O</smiles> is a kaempferol O-glucuronide that is kaempferol with a beta-D-glucosiduronic acid residue attached at the 3-position. It has a role as a metabolite. It is a kaempferol O-glucuronide and a trihydroxyflavone.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)CO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A trisaccharide consisting of two beta-D-galactopyranose residues and a beta-D-galactopyranose residue joined in sequence by two (1->6) glycosidic bonds. Its functional parent is beta-D-galactose. Its functional parent is beta-D-Glcp-(1->6)-beta-D-Glcp. It is also related to or classified as trisaccharide.
The molecule <smiles>F[B-](F)(F)F.CCCCCCCCCCCCn1cc[n+](C)c1</smiles> is an organic tetrafluoroborate salt in which the cationic component is 1-dodecyl-3-methylimidazolium. It is also related to or classified as organic tetrafluoroborate salt.