The molecule <smiles>COC(=O)[C@@]1([C@@H](C=CC2=C1C(=O)C3=C(C=CC=C3O2)O)O)O</smiles> is a member of the class of xanthones that is methyl 9-oxo-2,9-dihydro-1H-xanthene-1-carboxylate substituted by hydroxy groups at positions 1, 2 and 8 (the 1R,2R stereoisomer). Isolated from Chaetomium globosum, it exhibits cytotoxicity towards human tumour cell lines. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is a member of xanthones, a member of phenols and a methyl ester.


The molecule <smiles>CNC1=NC=NC2=C1NC=N2</smiles> is a methyladenine that is 9H-purin-6-amine substituted by a methyl group at the amino nitrogen. It has a role as a human metabolite. It is a 6-alkylaminopurine and a methyladenine.


The molecule <smiles>COC1=C(C=CC(=C1)C(=O)OCC2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O)O)O</smiles> is an O-acyl carbohydrate consisting of glucose attached to 2-hydroxy-4-vanilloyloxymethylphenyl and trans-caffeoyl group at positions 1 and 6 respectively. Isolated from stems of Ilex latifolia, it exhibits inhibitory activity against alpha-glucosidase and lipase. It has a role as a metabolite, an EC 3.2.1.20 (alpha-glucosidase) inhibitor and an EC 3.1.1.3 (triacylglycerol lipase) inhibitor. It is a cinnamate ester, a polyphenol, a beta-D-glucoside and an O-acyl carbohydrate. It derives from a trans-caffeic acid and a vanillic acid.


The molecule <smiles>CC1=C(SC(=[N+]1CC2=CN=C(N=C2N)C)C(C(C)C)O)CCOP(=O)(O)OP(=O)(O)O</smiles> is the diphosphate of thiamine(1+), substituted at C-2 of the thiazole ring by a hydroxylated sec-butyl group. It has a role as a mouse metabolite. It is a 1,3-thiazolium cation, an aminopyrimidine and a thiamine phosphate.


The molecule <smiles>CC1(C)C2CCC(C)(C2)C1=O</smiles> <smiles>CC1(C)C2CCC(C)(C2)C1=O</smiles> is A carbobicyclic compound that is fenchane in which the hydrogens at position 2 are replaced by an oxo group. It is a component of essential oil from fennel  (Foeniculum vulgare). It has the role of plant metabolite . It is also related to or classified as cyclic terpene ketone , fenchane monoterpenoid , carbobicyclic compound .


The molecule <smiles>OC(=O)C(\O)=C(/Cl)\C=C\C(=O)C(=C(Cl)Cl)c1ccc(Cl)cc1</smiles> <smiles>OC(=O)C(\O)=C(/Cl)\C=C\C(=O)C(=C(Cl)Cl)c1ccc(Cl)cc1</smiles> is an  oxo monocarboxylic acid that is 3,8,8-trichloroocta-2,4,7-trienoic acid substituted by a 4-chlorophenyl group at position 7, a hydroxy group at position 2 and an oxo group at position 6. It is a conjugate acid of 6-oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8-trichloroocta-2E,4E,7E-trienoate . It is also related to or classified as enol  . It is also related to or classified as oxo monocarboxylic acid , monochlorobenzenes .


The molecule <smiles>N1([C@@H]2O[C@H](COP(=O)(O[C@@H]3[C@H](O[C@H](O[C@H]4[C@@H]([C@H]([C@@H](C[C@@H]4[NH3+])[NH3+])O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)[NH3+])O)O)[C@@H]([C@H]3O)O)C[NH3+])[O-])[C@@H](O)C2)C=6N=C(NC(=O)C6N=C1)N</smiles> <smiles>N1([C@@H]2O[C@H](COP(=O)(O[C@@H]3[C@H](O[C@H](O[C@H]4[C@@H]([C@H]([C@@H](C[C@@H]4[NH3+])[NH3+])O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)[NH3+])O)O)[C@@H]([C@H]3O)O)C[NH3+])[O-])[C@@H](O)C2)C=6N=C(NC(=O)C6N=C1)N</smiles> is 4'-(2'-deoxyguanylyl)kanamycin A(3+). Its functional parent is kanamycin A(4+) . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C1=CC(=C(C=C1Br)Br)O</smiles> is a bromophenol that is phenol in which the hydrogens at positions 2 and 4 have been replaced by bromines. It has a role as a marine metabolite and a flame retardant. It is a bromophenol and a dibromobenzene.


The molecule <smiles>C[C@@H]1C[C@@H]([C@@]2([C@H]3[C@]1(C[C@@H](O[C@@H]3CC[C@]24CO4)C5=CC(=O)OC5)C)COC(=O)C)OC(=O)C</smiles> is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a butenolide, an acetate ester, a diterpene lactone, a spiro-epoxide and an organic heterotricyclic compound.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C=C\\C(C/C=C\\CCCC(=O)[O-])O</smiles> is an icosanoid anion that is the conjugate base of 8-HETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an icosanoid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a hydroxy fatty acid anion. It is a conjugate base of an 8-HETE.


The molecule <smiles>C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CO)N</smiles> is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of L-seryl-L-tyrosine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a dipeptide.


The molecule <smiles>[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)CC[C@@]1([H])C(=C2)C([O-])=O</smiles> <smiles>[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)CC[C@@]1([H])C(=C2)C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of 1-deoxypentalenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CC(=O)CCC(CO)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O</smiles> <smiles>CC(=O)CCC(CO)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O</smiles> is the tricyclic anthraquinone form of versicolorone. It is a conjugate acid of versicolorone(1-) . It is also related to or classified as tetrahydroxyanthraquinone , versicolorone .


The molecule <smiles>[H][C@@]12C[C@@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC[C@@]2([H])[C@@]1(C)CC[C@@]1([H])C(C)(C)C(=O)\C(=C/NC=O)[C@]21C)C(O)=O</smiles> <smiles>[H][C@@]12C[C@@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC[C@@]2([H])[C@@]1(C)CC[C@@]1([H])C(C)(C)C(=O)\C(=C/NC=O)[C@]21C)C(O)=O</smiles> is A pentacyclic triterpenoid with a rearranged oleanane skeleton isolated from the whole plants of Dysoxylum hainanense. It exhibits antibacterial activity against Gram-positive bacteria. It has the role of metabolite . It has the role of antibacterial agent . It is also related to or classified as formamides , pentacyclic triterpenoid , oxo monocarboxylic acid .


The molecule <smiles>C1=C(NC=N1)C[C@@H](C(=O)[O-])NC(=O)CC[NH3+]</smiles> is zwitterionic form of carnosine. It is a conjugate acid of a carnosinate. It is a tautomer of a carnosine.


The molecule <smiles>CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC</smiles> is A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2S,4S,6S,8S)-2,4,6,8-tetramethyltetracosanoic acid. Its functional parent is alpha,alpha-trehalose . It is also related to or classified as sulfoglycolipid , polyacyl alpha,alpha-trehalose derivative .


The molecule <smiles>[H][C@@]12CC[C@@H](C)[C@@]11CC(C)(C)[C@H](O)[C@@]1([H])C=C2C(O)=O</smiles> <smiles>[H][C@@]12CC[C@@H](C)[C@@]11CC(C)(C)[C@H](O)[C@@]1([H])C=C2C(O)=O</smiles> is A tricyclic sesquiterpenoid that is pentalenene in which the 13-methyl group is oxidsed to the carboxylic acid and position 1 is substituted by a hydroxy group. It has the role of metabolite . Its functional parent is pentalenene . It is a conjugate acid of pentalenate . It is also related to or classified as sesquiterpenoid , 5-hydroxy monocarboxylic acid , carbotricyclic compound .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc in which the anomeric configuration of the reducing-end N-acetyl-D-glucosamine residue is beta. It has the role of epitope . It is also related to or classified as alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc  .


The molecule <smiles>[H][C@@]12CCC=C(C)[C@@]1(C)CC[C@](C)(CC1=C(O)C(=O)C=C(NCCS(O)(=O)=O)C1=O)[C@@H]2C</smiles> <smiles>[H][C@@]12CCC=C(C)[C@@]1(C)CC[C@](C)(CC1=C(O)C(=O)C=C(NCCS(O)(=O)=O)C1=O)[C@@H]2C</smiles> is A sesquiterpenoid isolated from the sponge Dysidea sp. that is 5-amino-2-hydroxy-3-methyl-1,4-benzoquinone in which one of the hydrogens of the methyl group is replaced by a 1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl group and one of the hydrogens attached to the nitrogen is replaced by a 2-sulfoethyl group. Dysidine selectively inhibits human synovial phospholipase A2 (EC 3.1.1.4) with an IC50 = 2.0 muM. It has the role of metabolite . It has the role of EC 3.1.1.4 (phospholipase A2) inhibitor .   It is also related to or classified as organosulfonic acid  .  It is also related to or classified as monohydroxy-1,4-benzoquinones  . It is also related to or classified as octahydronaphthalenes , sesquiterpenoid , secondary amino compound .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)CO)O)O</smiles> is a linear amino trisaccharide consisting of beta-D-glucose at the reducing end having an N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl moiety attached at the 4-position.


The molecule <smiles>CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O</smiles> <smiles>CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O</smiles> is A methyl glycoside that is beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose in which the anomeric hydroxy group is replaced by methoxy. Its functional parent is beta-D-Galp-(1->4)-D-GlcpNAc . It is also related to or classified as amino disaccharide , methyl glycoside .


The molecule <smiles>O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)cc2)[C@@H]1O)C(O)=O</smiles> <smiles>O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)cc2)[C@@H]1O)C(O)=O</smiles> is the 5-O-(4-coumaroyl) derivative of (-)-quinic acid. Its functional parent is (-)-quinic acid . It is a conjugate acid of trans-5-O-(4-coumaroyl)-D-quinate . It is also related to or classified as quinic acid .


The molecule <smiles>[H][C@@]12CC[C@@H](C)[C@@]11CC(C)(C)[C@H](O)[C@@]1([H])C=C2C([O-])=O</smiles> <smiles>[H][C@@]12CC[C@@H](C)[C@@]11CC(C)(C)[C@H](O)[C@@]1([H])C=C2C([O-])=O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of pentalenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[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]3NC(C)=O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[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]3NC(C)=O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A linear amino pentasaccharide comprising N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosamine residues linked in a (2->3), (1->4), (1->3), (1->3) sequence. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino pentasaccharide .


The molecule <smiles>[H][C@@]1(Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C(C)CC)c(O)c3c(O)c2C(=O)[C@]1([H])O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@@H](O)[C@H](O)[C@@H](C)O3)[C@@H](OC(C)=O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)C(OC)C(=O)C(O)C(C)O</smiles> <smiles>[H][C@@]1(Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C(C)CC)c(O)c3c(O)c2C(=O)[C@]1([H])O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@@H](O)[C@H](O)[C@@H](C)O3)[C@@H](OC(C)=O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)C(OC)C(=O)C(O)C(C)O</smiles> is an aureolic acid that consists of trisaccharide and disaccharide moieties attached to the tricyclic aglycone. Isolated from Actinoplanes durhamensis, it exhibits anti-HIV activity. It has the role of metabolite . It has the role of anti-HIV agent .   It is also related to or classified as acetate ester  . It is also related to or classified as carbohydrate-containing antibiotic , carbotricyclic compound , aureolic acid , dideoxyhexose derivative .


The molecule <smiles>C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](N(CCO2)CC3=NN(C(=O)N3)P(=O)(O)O)C4=CC=C(C=C4)F</smiles> is a morpholine derivative that is the (1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl ether of (3-{[(2R,3S)-3-(4-fluorophenyl)-2-hydroxymorpholin-4-yl]methyl}-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonic acid. It has a role as an antiemetic, a neurokinin-1 receptor antagonist and a prodrug. It is a member of morpholines, a member of triazoles, a cyclic acetal, a phosphoramide and a member of (trifluoromethyl)benzenes. It is a conjugate acid of a fosaprepitant(2-).


The molecule <smiles>CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC</smiles> is A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2S,4S,6S)-2,4,6-trimethyltetracosanoic acid. Its functional parent is alpha,alpha-trehalose . It is also related to or classified as sulfoglycolipid , polyacyl alpha,alpha-trehalose derivative .


The molecule <smiles>C[Te][Te]C</smiles> <smiles>C[Te][Te]C</smiles> is an organotellurium compound that is ditellane in which the two hydrogens are replaced by methyl groups. It is also related to or classified as organotellurium compound .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 4,4,4-trifluoro-N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)CCC[C@H](O)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O</smiles> <smiles>CC(=O)CCC[C@H](O)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O</smiles> is A hydroxyanthraquinone that is 1,3,6,8-tetrahydroxy-9,10-anthraquinone bearing a 1-hydroxy-5-oxohexyl substituent at position 2 (the S-enantiomer). It has the role of metabolite . It is a conjugate acid of (S)-5'-oxoaverantin(1-) . It is also related to or classified as polyketide  . It is also related to or classified as polyphenol , tetrahydroxyanthraquinone , methyl ketone .


The molecule <smiles>[H][C@@]1(Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C(C)CC)c(O)c3c(O)c2C(=O)[C@]1([H])O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@@H](O[C@H]4C[C@@H](O)[C@H](O)[C@@H](C)O4)[C@H](O)[C@@H](C)O3)[C@@H](OC(C)=O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)C(OC)C(=O)C(O)C(C)O</smiles> <smiles>[H][C@@]1(Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C(C)CC)c(O)c3c(O)c2C(=O)[C@]1([H])O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@@H](O[C@H]4C[C@@H](O)[C@H](O)[C@@H](C)O4)[C@H](O)[C@@H](C)O3)[C@@H](OC(C)=O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)C(OC)C(=O)C(O)C(C)O</smiles> is an aureolic acid that consists of tetrasaccharide and disaccharide moieties attached to the tricyclic aglycone. Isolated from Actinoplanes durhamensis, it exhibits anti-HIV activity. It has the role of metabolite . It has the role of anti-HIV agent .   It is also related to or classified as acetate ester  . It is also related to or classified as carbohydrate-containing antibiotic , carbotricyclic compound , aureolic acid , dideoxyhexose derivative .


The molecule <smiles>CC1=C(C(=O)C=CN1C)O</smiles> is a member of the class of 4-pyridones that is pyridin-4(1H)-one substituted at positions 1 and 2 by methyl groups and at position 3 by a hydroxy group. A lipid-soluble iron-chelator used for treatment of thalassaemia. It has a role as an iron chelator and a protective agent.


The molecule <smiles>CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC</smiles> is A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2S,4S)-2,4-dimethyldocosanoic acid. Its functional parent is alpha,alpha-trehalose . It is also related to or classified as sulfoglycolipid , polyacyl alpha,alpha-trehalose derivative .


The molecule <smiles>O1[C@H](O[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)CO)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> <smiles>O1[C@H](O[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)CO)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is A glycosyl alditol that is D-mannitol in which the hydroxy group at position 2 has been converted into the corresponding alpha-D-mannopyranoside. Its functional parent is D-mannitol . Its functional parent is alpha-D-mannose . It is also related to or classified as glycosyl alditol .


The molecule <smiles>C1(=C(C=C(C=C1)NC(NC2=CC=C(C=C2F)OC3=CC=NC(=C3)C(NC)=O)=O)C(F)(F)F)Cl</smiles> <smiles>C1(=C(C=C(C=C1)NC(NC2=CC=C(C=C2F)OC3=CC=NC(=C3)C(NC)=O)=O)C(F)(F)F)Cl</smiles> is A pyridinecarboxamide obtained by condensation of 4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]pyridine-2-carboxylic acid with methylamine. Used for for the treatment of metastatic colorectal cancer in patients who have previously received chemotherapy, anti-EGFR or anti-VEGF therapy. It has the role of antineoplastic agent . It has the role of tyrosine kinase inhibitor . It has the role of hepatotoxic agent .      It is also related to or classified as monofluorobenzenes  . It is also related to or classified as phenylureas , pyridinecarboxamide , aromatic ether , monochlorobenzenes , (trifluoromethyl)benzenes .


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](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <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](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino oligosaccharide comprising a linear trisaccharide of beta-D-mannosyl and two N-acetyl-beta-D-glucosaminyl residues all linked in sequence (1->4), to the mannosyl residue of which are (1->3)- and (1->6)-linked two branches consisting of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and alpha-D-mannosyl residues linked respectively in (2->3), (1->4), (1->2) and (2->6), (1->4), (1->2) sequences. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .


The molecule <smiles>COc1cc(=O)n2c3ccccc3c3ccnc1c23</smiles> <smiles>COc1cc(=O)n2c3ccccc3c3ccnc1c23</smiles> is an indole alkaloid that is canthin-6-one substituted by a methoxy group at position 4. Isolated from the whole plants of Drymaria diandra, it exhibits anti-HIV activity. It has the role of metabolite . It has the role of anti-HIV agent . Its functional parent is canthin-6-one .   It is also related to or classified as enol ether  . It is also related to or classified as enone  . It is also related to or classified as organic heterotetracyclic compound , indole alkaloid .


The molecule <smiles>C([C@@H]1[C@H]([C@H](C(O1)NC(=O)CN)O)O)OP(=O)(O)O</smiles> is a ribose monophosphate and a N-glycosyl compound. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a N(1)-(5-phospho-D-ribosyl)glycinamide(1-).


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3CCCCC3</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3CCCCC3</smiles> is 3-cyclohexyl-1-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCC(C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCC(C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC</smiles> is A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with 2-methyloctadecanoic acid. Its functional parent is alpha,alpha-trehalose . It is also related to or classified as sulfoglycolipid , polyacyl alpha,alpha-trehalose derivative .


The molecule <smiles>C1(=C(C=C(C=C1)NC(NC2=CC=C(C=C2F)OC3=CC=NC(=C3)C(NC)=O)=O)C(F)(F)F)Cl.O</smiles> <smiles>C1(=C(C=C(C=C1)NC(NC2=CC=C(C=C2F)OC3=CC=NC(=C3)C(NC)=O)=O)C(F)(F)F)Cl.O</smiles> is A hydrate that is the monohydrate form of anhydrous regorafenib. Used for for the treatment of metastatic colorectal cancer in patients who have previously received chemotherapy, anti-EGFR or anti-VEGF therapy. It has the role of antineoplastic agent . It has the role of tyrosine kinase inhibitor . It has the role of hepatotoxic agent . It is also related to or classified as hydrate .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O</smiles> is the organophosphate oxoanion formed by global deprotonation of the diphosphate group in 2-cis,6-trans,10-trans-geranylgeranyl diphosphate; principal microspecies at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino oligosaccharide comprising a linear trisaccharide of beta-D-mannosyl and two N-acetyl-beta-D-glucosaminyl residues all linked in sequence (1->4), to the mannosyl residue of which are (1->3)- and (1->6)-linked two identical branches consisting of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and alpha-D-mannosyl residues linked in a (2->3), (1->4) and (1->2) sequence. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .


The molecule <smiles>CC(C)=CCC1(C)C(O)=C(Cc2c(O)c(C(C)=O)c(O)c3C=CC(C)(C)Oc23)C(=O)C(C(C)=O)=C1O</smiles> <smiles>CC(C)=CCC1(C)C(O)=C(Cc2c(O)c(C(C)=O)c(O)c3C=CC(C)(C)Oc23)C(=O)C(C(C)=O)=C1O</smiles> is A chromenol that is a derivative of filicinic acid and is isolated from the stems and leaves of Hypericum drummondii. It has been found to exhibit antibacterial activity against Gram-positive bacteria Staphylococcus aureus and Bacillus subtilis and the acid fast bacterium Mycobacterium smegmatis. It has the role of metabolite . It has the role of antibacterial agent . Its functional parent is filicinic acid . It is also related to or classified as enol  .  It is also related to or classified as enone  . It is also related to or classified as chromenol , methyl ketone , aromatic ketone .


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O)NC(=O)C)O)CO)O)O)CO)O)O)O)O</smiles> is a branched amino oligosaccharide (undecasaccharide derivative) in which the alpha-D-mannosyl residue of a linear alpha-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine sequence has linked to it (1->3) and (1->6) two branches each comprising alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and alpha-D-mannosyl residues in a (2->6), (1->4) and (1->2) sequence. It has a role as an epitope. It is a glucosamine oligosaccharide and an amino oligosaccharide.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC</smiles> is A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with triacontanoic acid. Its functional parent is alpha,alpha-trehalose . It is also related to or classified as sulfoglycolipid .


The molecule <smiles>C[C@H]1O[C@H](O)[C@@H](NC(C)=O)[C@@H](O)[C@@H]1NC(C)=O</smiles> <smiles>C[C@H]1O[C@H](O)[C@@H](NC(C)=O)[C@@H](O)[C@@H]1NC(C)=O</smiles> is an amino sugar that consists of 6-deoxy-alpha-D-mannose having the hydroxy groups at positions 2 and 4 replaced by acetamido groups. It is also related to or classified as amino sugar , trideoxyhexose derivative .


The molecule <smiles>O([C@H]1[C@H](O)[C@H](O)[C@H](O[C@@H]1CO)O)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@H](O)[C@H](O[C@@H]1CO)O)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO</smiles> is A glycosylmannose consisting of two alpha-D-mannopyranose residues linked by a (1->4) glycosidic bond. It is also related to or classified as glycosylmannose .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[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](CO)O[C@@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]6[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@@H]5O)[C@H](NC(C)=O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[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]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[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](CO)O[C@@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]6[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@@H]5O)[C@H](NC(C)=O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[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]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino decasaccharide consisting of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and  N-acetyl-beta-D-glucosaminyl residues linked respectively (2->3), (1->4), (1->3), (1->4), (1->3) and (1->4), to each N-acetyl-beta-D-glucosaminyl residue of which is linked (1->3) an alpha-L-fucosyl residue. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino decasaccharide .


The molecule <smiles>CC(C)=CCc1c(O)c(CC2=C(O)C(C)(CC=C(C)C)C(O)=C(C(C)=O)C2=O)c(O)c(C(C)=O)c1O</smiles> <smiles>CC(C)=CCc1c(O)c(CC2=C(O)C(C)(CC=C(C)C)C(O)=C(C(C)=O)C2=O)c(O)c(C(C)=O)c1O</smiles> is A benzenetriol that is a derivative of filicinic acid. Isolated from the stems and leaves of Hypericum drummondii, it exhibits antibacterial activity against Gram-positive bacteria Staphylococcus aureus and Bacillus subtilis and the acid fast bacterium Mycobacterium smegmatis. It has the role of metabolite . It has the role of antibacterial agent . Its functional parent is filicinic acid .  It is also related to or classified as enol  . It is also related to or classified as enone  . It is also related to or classified as benzenetriol , methyl ketone , aromatic ketone .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C=C\\[C@@H](C/C=C\\CCCC(=O)O)OO</smiles> is the (R)-enantiomer of 8-HPETE. It derives from an icosa-5,9,11,14-tetraenoic acid. It is a conjugate acid of an 8(R)-HPETE(1-). It is an enantiomer of an 8(S)-HPETE.


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is A galactosamine oligosaccharide consisting of three (1->6)-linked N-acetyl-beta-D-galactosamine units with two beta-D-glucuronosyl residues attached at the 3- and 3'-positions. It is also related to or classified as galactosamine oligosaccharide , amino pentasaccharide .


The molecule <smiles>[H][C@]12CC[C@]3(C)[C@H](CC[C@@]3([H])[C@]1([H])CCc1cc(OC(=O)N(CCCl)CCCl)ccc21)OP(O)(O)=O</smiles> <smiles>[H][C@]12CC[C@]3(C)[C@H](CC[C@@]3([H])[C@]1([H])CCc1cc(OC(=O)N(CCCl)CCCl)ccc21)OP(O)(O)=O</smiles> is A steroid phosphate which is the 17-O-phospho derivative of estramustine. Its functional parent is estramustine . It is a conjugate acid of estramustine phosphate(2-) .  It is also related to or classified as organochlorine compound  . It is also related to or classified as carbamate ester , steroid phosphate .


The molecule <smiles>OC(=O)c1cccc(C(O)=O)c1O</smiles> <smiles>OC(=O)c1cccc(C(O)=O)c1O</smiles> is A hydroxybenzoic acid that is isophthalic acid in which the hydrogen at position 2 is substituted by a hydroxy group. Its functional parent is isophthalic acid .  It is also related to or classified as phenols  . It is also related to or classified as hydroxybenzoic acid .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[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](NC(C)=O)[C@H](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]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[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](NC(C)=O)[C@H](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]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino hexasaccharide consisting of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl,  beta-D-galactosyl and N-acetyl-beta-D-glucosaminyl residues, linked (2->3), (1->4), (1->3) and (1->4), to the non-terminal N-acetyl-beta-D-glucosaminyl residue of which is also linked (1->3) an alpha-L-fucosyl residue. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino hexasaccharide .


The molecule <smiles>CC(C)=CCOc1cc(O)c(C(C)=O)c(O)c1CC1=C(O)C(C)(CC=C(C)C)C(O)=C(C(C)=O)C1=O</smiles> <smiles>CC(C)=CCOc1cc(O)c(C(C)=O)c(O)c1CC1=C(O)C(C)(CC=C(C)C)C(O)=C(C(C)=O)C1=O</smiles> is A member of the class of resorcinols that is a derivative of filicinic acid. Isolated from the stems and leaves of Hypericum drummondii, it exhibits antibacterial activity against Gram-positive bacteria Staphylococcus aureus and Bacillus subtilis and the acid fast bacterium Mycobacterium smegmatis. It has the role of metabolite . It has the role of antibacterial agent . Its functional parent is filicinic acid .  It is also related to or classified as enol  .  It is also related to or classified as enone  . It is also related to or classified as resorcinols , aromatic ether , methyl ketone , aromatic ketone .


The molecule <smiles>C[C@H]1CC[C@@H]([C@@H]2[C@H]1CCC(=C2)CO)[C@@H](C)C(=O)O</smiles> is a sesquiterpenoid isolated from the leaves of Eremophila mitchellii. It has a role as a plant metabolite. It is a sesquiterpenoid, a hydroxy monocarboxylic acid, a carbobicyclic compound and a member of octahydronaphthalenes.


The molecule <smiles>[119Sn]</smiles> <smiles>[119Sn]</smiles> is the stable isotope of tin with relative atomic mass 118.903311, 8.59 atom percent natural abundance and nuclear spin (1)/2. It is also related to or classified as tin atom  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CCCCCCCCCCCCCCCO)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OS(O)(=O)=O</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CCCCCCCCCCCCCCCO)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OS(O)(=O)=O</smiles> is A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with 16-hydroxypalmitic acid. Its functional parent is alpha,alpha-trehalose . It is also related to or classified as sulfoglycolipid , polyacyl alpha,alpha-trehalose derivative .


The molecule <smiles>O1[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H](O)[C@@H](O)[C@@H]1O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)O)CO</smiles> <smiles>O1[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H](O)[C@@H](O)[C@@H]1O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)O)CO</smiles> is A trisaccharide consisting of a beta-D-galactopyranose residue and two beta-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. Its functional parent is beta-cellobiose . Its functional parent is beta-lactose . It is also related to or classified as trisaccharide .


The molecule <smiles>[H][C@]1(CCC(=O)N1C)c1cccnc1</smiles> <smiles>[H][C@]1(CCC(=O)N1C)c1cccnc1</smiles> is an N-alkylpyrrolidine that consists of N-methylpyrrolidinone bearing a pyridin-3-yl substituent at position C-5 (the 5S-enantiomer). It is an alkaloid commonly found in Nicotiana tabacum. It has the role of antidepressant . It has the role of biomarker . It has the role of plant metabolite . It has the role of human xenobiotic metabolite .    It is also related to or classified as pyrrolidin-2-ones  . It is also related to or classified as pyridines , pyrrolidine alkaloid , N-alkylpyrrolidine .


The molecule <smiles>OC(=O)C\C(=C/C(O)=O)C(O)=O</smiles> <smiles>OC(=O)C\C(=C/C(O)=O)C(O)=O</smiles> is the trans-isomer of aconitic acid. It has the role of fundamental metabolite . It is a conjugate acid of trans-aconitate(3-) . It is also related to or classified as aconitic acid  .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)O[C@H](CO)[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]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)O[C@H](CO)[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]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino pentasaccharide consisting of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and beta-D-galactosyl residues, linked (2->3), (1->4) and (1->3), to the N-acetyl-beta-D-glucosaminyl residue of which is also linked (1->3) an alpha-L-fucosyl residue. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino pentasaccharide .


The molecule <smiles>CC(C)=CCC1(C)C(O)=C(Cc2c(O)c3C=CC(C)(C)Oc3c(C(C)=O)c2O)C(=O)C(C(C)=O)=C1O</smiles> <smiles>CC(C)=CCC1(C)C(O)=C(Cc2c(O)c3C=CC(C)(C)Oc3c(C(C)=O)c2O)C(=O)C(C(C)=O)=C1O</smiles> is A chromenol that is a derivative of filicinic acid and is isolated from the stems and leaves of Hypericum drummondii. It has been found to exhibit antibacterial activity against Gram-positive bacteria Staphylococcus aureus and Bacillus subtilis and the acid fast bacterium Mycobacterium smegmatis. It has the role of metabolite . It has the role of antibacterial agent . Its functional parent is filicinic acid . It is also related to or classified as enol  .  It is also related to or classified as enone  . It is also related to or classified as chromenol , methyl ketone , aromatic ketone .


The molecule <smiles>COC(=O)/C(=C/1\\NC2=CC=CC=C2S1)/C#N</smiles> is an alkyl cyanoacetate ester that is methyl cyanoacetate with a 1,3-benzothiazol-2(3H)-ylidene substituent at position 2. It has a role as a metabolite. It is a member of benzothiazoles, a nitrile and a methyl ester. It derives from a methyl cyanoacetate.


The molecule <smiles>[H][C@@]12C[C@@H](O)C3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O</smiles> <smiles>[H][C@@]12C[C@@H](O)C3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O</smiles> is A 3-oxo-Delta(4)-steroid that is progesterone in which the hydrogen at the 6beta-position is substituted by a hydroxy group.   It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as 6beta-hydroxy steroid , 20-oxo steroid .


The molecule <smiles>[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=CC[C@@]21[H])c1cccnc1</smiles> <smiles>[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=CC[C@@]21[H])c1cccnc1</smiles> is A 3beta-sterol that is androsta-5,16-dien-3beta-ol substituted at position 17 by a 3-pyridyl group. Administered as the O-acetate, it is used for treatment of metastatic castrate-resistant prostate cancer. It has the role of antineoplastic agent . It has the role of EC 1.14.99.9 (steroid 17alpha-monooxygenase) inhibitor . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  .  It is also related to or classified as 3beta-sterol  . It is also related to or classified as pyridines .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OCCC(CO)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O</smiles> <smiles>OCCC(CO)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O</smiles> is A polyphenol that is 9,10-anthraquinone substituted at positions 1, 3, 6 and 8 by hydroxy groups and at position 2 by a 1,4-dihydroxybutan-2-yl group. It has the role of Aspergillus metabolite . It is also related to or classified as polyphenol , tetrahydroxyanthraquinone .


The molecule <smiles>CC(C)=CCc1ccc(cc1O)-c1oc2c3CCC(C)(C)Oc3c3CCC(C)(C)Oc3c2c(=O)c1O</smiles> <smiles>CC(C)=CCc1ccc(cc1O)-c1oc2c3CCC(C)(C)Oc3c3CCC(C)(C)Oc3c2c(=O)c1O</smiles> is an extended flavonoid that is flavonol with an additional hydroxy group at position 3', two 2,2-dimethyldihydropyrano rings fused to ring A across positions 5, 6 and 7, 8 respectively and a prenyl group at position 4'. Isolated from the roots of Dorstenia psilurus, it exhibits alpha-glucosidase inhibitory activity. It has the role of metabolite . It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor . It is also related to or classified as flavonols  . It is also related to or classified as organic heterotetracyclic compound , extended flavonoid .


The molecule <smiles>CSC(=O)C1=C2C(=CC=C1)N=NS2</smiles> is a benzothiadiazole that is the S-methyl thioester derivative of acibenzolar. A profungicide (by hydrolysis of the thioester group to give the corresponding carboxylic acid), it is used as a fungicide and plant activator on a variety of crops, including cotton, chili peppers, lettuce, onions, spinach, tobacco, and tomatoes. It has a role as a plant activator, an antifungal agrochemical and a profungicide. It is a benzothiadiazole and a thioester. It derives from an acibenzolar.


The molecule <smiles>OCC(=O)[C@@H](O)[C@H](O)C(=O)C(O)=O</smiles> <smiles>OCC(=O)[C@@H](O)[C@H](O)C(=O)C(O)=O</smiles> is 2,5-didehydro-D-gluconic acid. It has the role of Escherichia coli metabolite . Its functional parent is D-gluconic acid . It is a conjugate acid of 2,5-didehydro-D-gluconate . It is also related to or classified as diketoaldonic acid .


The molecule <smiles>[H][C@@]12C[C@@H](OC(=O)CCC(O)=O)C3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O</smiles> <smiles>[H][C@@]12C[C@@H](OC(=O)CCC(O)=O)C3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O</smiles> is A dicarboxylic acid monoester that is the hydrogen succinate ester of 6beta-hydroxyprogesterone. Its functional parent is succinic acid . Its functional parent is 6beta-hydroxyprogesterone .    It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as hemisuccinate , 20-oxo steroid , steroid ester , dicarboxylic acid monoester .


The molecule <smiles>[H][C@]12CCC(C)=C1[C@@H](CC[C@H]2C)\C=C(/C)C(O)=O</smiles> <smiles>[H][C@]12CCC(C)=C1[C@@H](CC[C@H]2C)\C=C(/C)C(O)=O</smiles> is A monocarboxylic acid that is 2-methylprop-2-enoic acid which is substituted at position 3 by a 3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl group. A bicyclic sesquiterpenoid constituent of the essential oil of the Valerian plant. It has the role of volatile oil component . It has the role of sedative . It has the role of GABA modulator . It has the role of plant metabolite . It is a conjugate acid of valerenate . It is also related to or classified as monocarboxylic acid , sesquiterpenoid , carbobicyclic compound .


The molecule <smiles>OCCC1C(O)Oc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12</smiles> <smiles>OCCC1C(O)Oc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12</smiles> is an anthrafuran that is 2,3-dihydroanthra[2,3-b]furan-5,10-dione substituted at positions 2, 4, 6 and 8 by hydroxy groups and at position 3 by a 2-hydroxyethyl group. An intermediate in the biosynthesis of aflatoxin. It is also related to or classified as lactol  . It is also related to or classified as anthrafuran , versiconal .


The molecule <smiles>CC(C)=CCc1ccc(cc1O)-c1oc2c(CC=C(C)C)c(O)c3CCC(C)(C)Oc3c2c(=O)c1O</smiles> <smiles>CC(C)=CCc1ccc(cc1O)-c1oc2c(CC=C(C)C)c(O)c3CCC(C)(C)Oc3c2c(=O)c1O</smiles> is an extended flavonoid that is 7-hydroxyflavonol with an additional hydroxy group at position 3', a 2,2-dimethyldihydropyrano ring fused to ring A across positions 5 and 6, and  prenyl groups at positions 8 and 4'. Isolated from the roots of Dorstenia psilurus, it exhibits alpha-glucosidase inhibitory activity. It has the role of metabolite . It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor .  It is also related to or classified as 7-hydroxyflavonol  . It is also related to or classified as trihydroxyflavone , extended flavonoid , pyranochromane , organic heterotricyclic compound .


The molecule <smiles>CCC[C@@H](C(=O)O)N</smiles> is a 2-aminopentanoic acid that has S-configuration. It has a role as a bacterial metabolite. It is a (R)-fenbuconazole and a 2-aminopentanoic acid. It is an enantiomer of a D-2-aminopentanoic acid. It is a tautomer of a L-2-aminopentanoic acid zwitterion.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC</smiles> is A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is diacylated at the 2- and 3-positions with palmitic acid. It has the role of bacterial metabolite . Its functional parent is alpha,alpha-trehalose . It is a conjugate acid of 2',3'-dipalmitoyl-2-sulfo-alpha,alpha-trehalose(1-) . It is also related to or classified as sulfoglycolipid .


The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(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 UDP-N-acetyl-D-mannosamine in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of UDP-N-acetyl-alpha-D-mannosamine(2-) . It is also related to or classified as UDP-N-acetyl-D-mannosamine  .


The molecule <smiles>OC[C@H]1O[C@@H](OC(=O)\C=C\c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](OC(=O)\C=C\c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an O-acyl carbohydrate consisting of beta-D-glucose carrying a O-trans-cinnamoyl group at the anomeric position. Its functional parent is beta-D-glucose . Its functional parent is trans-cinnamic acid . It is also related to or classified as O-acyl carbohydrate .


The molecule <smiles>CC(=O)OCCC1C(O)Oc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12</smiles> <smiles>CC(=O)OCCC1C(O)Oc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12</smiles> is an anthrafuran that is 2,3-dihydroanthra[2,3-b]furan-5,10-dione substituted at positions 2, 4, 6 and 8 by hydroxy groups and at position 3 by a 2-acetoxyethyl group. An intermediate in the biosynthesis of aflatoxin. It has the role of metabolite .   It is also related to or classified as lactol  . It is also related to or classified as acetate ester  . It is also related to or classified as palmitoyl amino acid , polyphenol , anthrafuran .


The molecule <smiles>CC(C)=CCc1c(O)c2c(oc(-c3ccc(C[C@H](O)C(C)=C)c(O)c3)c(O)c2=O)c2CCC(C)(C)Oc12</smiles> <smiles>CC(C)=CCc1c(O)c2c(oc(-c3ccc(C[C@H](O)C(C)=C)c(O)c3)c(O)c2=O)c2CCC(C)(C)Oc12</smiles> is an extended flavonoid that is flavonol with additional hydroxy groups at position 5 and 3', a 2,2-dimethyldihydropyrano ring fused to ring A across positions 7 and 8, a prenyl group at position 6 and a (2S)-2-hydroxy-3-methylbut-3-en-1-yl group at position 4'. Isolated from the roots of Dorstenia psilurus, it exhibits alpha-glucosidase inhibitory activity. It has the role of metabolite . It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor .  It is also related to or classified as flavonols  . It is also related to or classified as trihydroxyflavone , extended flavonoid , pyranochromane .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a diacylglycerol 40:5 in which the acyl groups specified are icosanoyl and (5Z,8Z,11ZZ,14Z,17Z)-eicosapentaenoyl respectively, It is a diacylglycerol 40:5 and a 1,2-diacyl-sn-glycerol. It derives from an icosanoic acid and an all-cis-5,8,11,14,17-icosapentaenoic acid.


The molecule <smiles>CC(/C=C\C=C(C)\C=C\C1=C(C)C[C@H](O)CC1(C)C)=C\C=O</smiles> <smiles>CC(/C=C\C=C(C)\C=C\C1=C(C)C[C@H](O)CC1(C)C)=C\C=O</smiles> is (3S)-11-cis-3-hydroxyretinal. Its functional parent is 11-cis-retinal . It is also related to or classified as retinoid  .


The molecule <smiles>OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@@H]([C@H]2O)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@@H]([C@H]2O)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A trisaccharide consisting of a beta-D-glucose residue linked (1->3) to a beta-D-glucuronosyl residue, which is in turn linked (1->4) to a beta-D-glucose at the reducing end. Trisaccharide form of serotype 3 pneumococcal capsular polysaccharide. It has the role of epitope . It is also related to or classified as trisaccharide .


The molecule <smiles>C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@@H]1O</smiles> is A dTDP-6-deoxy-L-talose in which the anomeric centre of the pyranose fragment has beta-configuration. It is a conjugate acid of dTDP-6-deoxy-beta-L-talose(2-) . It is also related to or classified as dTDP-6-deoxy-L-talose  .


The molecule <smiles>CC(=O)OCCC(CO)c1c([O-])cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O</smiles> <smiles>CC(=O)OCCC(CO)c1c([O-])cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O</smiles> is an organic anion that is the conjugate base of versiconol acetate, obtained by selective deprotonation of the 2-hydroxy group. It is also related to or classified as organic anion .


The molecule <smiles>CC(C)=CCc1c(O)c2CCC(C)(C)Oc2c2c1oc(-c1ccc(C[C@H](O)C(C)=C)c(O)c1)c(O)c2=O</smiles> <smiles>CC(C)=CCc1c(O)c2CCC(C)(C)Oc2c2c1oc(-c1ccc(C[C@H](O)C(C)=C)c(O)c1)c(O)c2=O</smiles> is an extended flavonoid that is 7-hydroxyflavonol with an additional hydroxy group at position 3', a 2,2-dimethyldihydropyrano ring fused to ring A across positions 5 and 6, a prenyl group at position 8 and a (2S)-2-hydroxy-3-methylbut-3-en-1-yl group at position 4'. Isolated from the roots of Dorstenia psilurus, it exhibits alpha-glucosidase inhibitory activity. It has the role of metabolite . It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor .  It is also related to or classified as 7-hydroxyflavonol  . It is also related to or classified as trihydroxyflavone , extended flavonoid , pyranochromane .


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)O)O)O)O</smiles> is an amino trisaccharide consisting of sialyl, beta-D-galactosyl and beta-D-glucose residues connected sequentially by (2->6) and (1->4) linkages. It has a role as an epitope.


The molecule <smiles>OC(=O)\C=C\c1ccccc1</smiles> <smiles>OC(=O)\C=C\c1ccccc1</smiles> is the E (trans) isomer of cinnamic acid. It has the role of plant metabolite . It is a conjugate acid of trans-cinnamate . It is also related to or classified as cinnamic acid  .


The molecule <smiles>CCCCCCCCCCCCCCCC(O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC</smiles> is A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with a hydroxyphthioceranoic acid (an octamethyl-branched dextrogyre C32 long chain where the stereochemistry at all methyl branches is L). Its functional parent is alpha,alpha-trehalose . It is also related to or classified as sulfoglycolipid , polyacyl alpha,alpha-trehalose derivative .


The molecule <smiles>C[N+](C)(C)CC(CC([O-])=O)OC(=O)CCCCC([O-])=O</smiles> <smiles>C[N+](C)(C)CC(CC([O-])=O)OC(=O)CCCCC([O-])=O</smiles> is A dicarboxylic acid monoanion that is the conjugate base of O-adipoylcarnitine; major spoecies at pH 7.3. It is also related to or classified as O-carboxyacyl-L-carnitine(1-)  .


The molecule <smiles>CC(=O)CCC(CO)c1c([O-])cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O</smiles> <smiles>CC(=O)CCC(CO)c1c([O-])cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O</smiles> is an organic anion that is the conjugate base of versicolorone, obtained by selective deprotonation of the 2-hydroxy group. It is also related to or classified as organic anion .


The molecule <smiles>CC(C)=CCc1c(O)c(CC=C(C)C)c2oc(-c3ccc(C[C@H](O)C(C)=C)c(O)c3)c(O)c(=O)c2c1O</smiles> <smiles>CC(C)=CCc1c(O)c(CC=C(C)C)c2oc(-c3ccc(C[C@H](O)C(C)=C)c(O)c3)c(O)c(=O)c2c1O</smiles> is A 7-hydroxyflavonol substituted by additional hydroxy groups at positions 5 and 3', prenyl groups at positions 6 and 8 and a (2S)-2-hydroxy-3-methylbut-3-en-1-yl group at position  4'. Isolated from the roots of Dorstenia psilurus, it exhibits alpha-glucosidase inhibitory activity. It has the role of metabolite . It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor . It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as 7-hydroxyflavonol  .


The molecule <smiles>C(C(COP(=O)(O)OCC(CO)O)O)O</smiles> is a glycerophosphoglycerol where both glycerol moieties are attached at primary positions. It is a conjugate acid of a glycerophosphoglycerol(1-).


The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(=O)COC(=O)CCC(O)=O</smiles> <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(=O)COC(=O)CCC(O)=O</smiles> is A dicarboxylic acid monoester that is the 21-(hydrogen succinate) derivative of 11-deoxycorticosterone. Its functional parent is succinic acid . Its functional parent is 11-deoxycorticosterone .    It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as hemisuccinate , 20-oxo steroid , steroid ester , dicarboxylic acid monoester .


The molecule <smiles>CC(CCC([O-])=O)C([O-])=O</smiles> <smiles>CC(CCC([O-])=O)C([O-])=O</smiles> is A dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of 2-methylglutaric acid. It has the role of mammalian metabolite . It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>CC(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)[C@@H](O)C(=O)NCCC(=O)NCCS</smiles> <smiles>CC(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)[C@@H](O)C(=O)NCCC(=O)NCCS</smiles> is A thiol comprising a panthothenate unit in phosphoric anhydride linkage with a 3',5'-adenosine diphosphate unit; and an aminoethanethiol unit. It has the role of coenzyme . It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . Its functional parent is 3'-phosphate-adenosine-5'-diphosphate . It is a conjugate acid of coenzyme A(4-) . It is also related to or classified as secondary carboxamide  . It is also related to or classified as 6-aminopurines  .  It is also related to or classified as thiol  . It is also related to or classified as nucleotide derivative .


The molecule <smiles>CC(=O)CC[C@@H]1[C@@H](O)Oc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12</smiles> <smiles>CC(=O)CC[C@@H]1[C@@H](O)Oc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12</smiles> is an anthrafuran that is 2,3-dihydroanthra[2,3-b]furan-5,10-dione substituted at positions 2, 4, 6 and 8 by hydroxy groups and at position 3 by a 3-oxobutyl group. It has the role of metabolite . It is a conjugate acid of hydroxyversicolorone(1-) .   It is also related to or classified as lactol  . It is also related to or classified as p-quinones , polyphenol , anthrafuran .


The molecule <smiles>CC(C)=CCc1ccc(cc1O)-c1oc2c(CC=C(C)C)c(O)c(CC=C(C)C)c(O)c2c(=O)c1O</smiles> <smiles>CC(C)=CCc1ccc(cc1O)-c1oc2c(CC=C(C)C)c(O)c(CC=C(C)C)c(O)c2c(=O)c1O</smiles> is A 7-hydroxyflavonol substituted by additional hydroxy groups at positions 5 and 3' and prenyl groups at positions 6, 8 and 4'. Isolated from the roots of Dorstenia psilurus, it exhibits alpha-glucosidase inhibitory activity. It has the role of metabolite . It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor . It is also related to or classified as 7-hydroxyflavonol  .


The molecule <smiles>CC(C)[NH2+]CC(COC1=CC=C(C=C1)CCOCC2CC2)O.[Cl-]</smiles> is the hydrochloride salt of betaxolol. It has a role as a beta-adrenergic antagonist and an antihypertensive agent. It contains a betaxolol.


The molecule <smiles>[H][C@@]12CCC3=CC(CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(C)=O)=NOCC(O)=O</smiles> <smiles>[H][C@@]12CCC3=CC(CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(C)=O)=NOCC(O)=O</smiles> is an oxime O-ether consisting of progesterone having an O-(carboxymethyl)oxime group at the 3-position and a hydroxy group at the 17alpha-position. Its functional parent is progesterone 3-O-(carboxymethyl)oxime . It is also related to or classified as tertiary alpha-hydroxy ketone  .   It is also related to or classified as oxime O-ether  . It is also related to or classified as monocarboxylic acid , 17alpha-hydroxy steroid , 20-oxo steroid .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(O)(=O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(O)(=O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@@H]1OP(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 UDP-amino sugar that is UDP-N-acetyl-alpha-D-glucosamine having an alpha-D-galactose-1-phospho moiety attached at position 6. Its functional parent is UDP-D-glucosamine . It is a conjugate acid of UDP-N-acetyl-6-(alpha-D-galactose-1-phosphonato)-alpha-D-glucosamine(3-) . It is also related to or classified as UDP-amino sugar .


The molecule <smiles>[H][C@]1(O[C@@H](OC[C@H]2O[C@H](OCCCCCCCC)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@H](OC[C@H]2O[C@H](OCCCCCCCC)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> is A disaccharide derivative that is the octyl glycoside of the disaccharide beta-D-galactofuranosyl-(1->6)-alpha-D-glucose. It is also related to or classified as glycoside  . It is also related to or classified as disaccharide derivative .


The molecule <smiles>COc1c(Cc2ccccc2O)c(O)c(Cc2ccccc2O)c(O)c1C(=O)CCc1ccccc1</smiles> <smiles>COc1c(Cc2ccccc2O)c(O)c(Cc2ccccc2O)c(O)c1C(=O)CCc1ccccc1</smiles> is A member of the class of dihydrochalcones that is dihydrochalcone substituted by 2-hydroxybenzyl groups at positions 3 and 5, hydroxy groups at positions 2 and 4 and a methoxy group at position 6. Isolated from the roots of Uvaria acuminata and Uvaria chamae, it exhibits cytotoxicity towards human promyelocytic leukemia HL-60 cells. 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 monomethoxybenzene , resorcinols , dihydrochalcones .


The molecule <smiles>CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)[C@H](CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O)C)C(=C3CCC(=O)O)C=O)CCC(=O)O.[Fe+3]</smiles> is a ferriheme in which the 1-hydroxy group has S-configuration. It has a role as a cofactor. It is a heme a and a ferriheme. It is a conjugate acid of a ferriheme a(1-).


The molecule <smiles>N[C@@H](CSCSC[C@H](N)C(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CSCSC[C@H](N)C(O)=O)C(O)=O</smiles> is A dithioacetal consisting of two molecules of L-cysteine joined via their sulfanyl groups to methylene. It has the role of toxin . It has the role of plant metabolite . It is also related to or classified as dithioacetal  . It is also related to or classified as non-proteinogenic L-alpha-amino acid , L-cysteine derivative .


The molecule <smiles>CC(CCC([O-])=O)CC([O-])=O</smiles> <smiles>CC(CCC([O-])=O)CC([O-])=O</smiles> is A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 3-methyladipic acid. It has the role of human urinary metabolite .  It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as 3-methyladipate .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3</smiles> is N-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an alpha-D-glucoside in which the anomeric hydrogen of alpha-D-glucopyranose is substituted by an octyl group. It is also related to or classified as alpha-D-glucoside  .


The molecule <smiles>OC1=C2C=CCOC2\C(=C\C=C)C1=O</smiles> <smiles>OC1=C2C=CCOC2\C(=C\C=C)C1=O</smiles> is an organic heterobicyclic compound that is 7,7a-dihydrocyclopenta[b]pyran-6(2H)-one substituted by a hydroxy group at position 5 and a prop-2-en-1-ylidene group at position 7 (the Z isomer). Isolated from the sponge Ulosa and ascidian Diplosoma virens, it exhibits antimicrobial activity and toxicity against HCT116 cells (human colorectal cancer cells) by triggering apoptotic cell death. It has the role of metabolite . It has the role of antimicrobial agent . It has the role of antineoplastic agent .  It is also related to or classified as enol  .  It is also related to or classified as enone  . It is also related to or classified as organic heterobicyclic compound , cyclic ether .


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)N</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-glutamic acid with the amino group of L-isoleucine. It derives from a L-glutamic acid and a L-isoleucine.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](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)\C=C\CCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](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)\C=C\CCCCCCCCCCCCC</smiles> is A beta-D-galactosyl-(1->4)-beta-D-glucosylceramide where the ceramide N-acyl group is specified as docosanoyl. It is also related to or classified as beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-acylsphingosine  .


The molecule <smiles>CC[C@H](C)[C@H](N)C(=O)N\C(=C/C)C(=O)N[C@@H]1CSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)C(=C)NC(=O)[C@@H](NC1=O)[C@@H](C)CC)C(=O)N[C@@H]1[C@H](C)SC[C@H](NC(=O)CNC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]1[C@H](C)SC[C@H](NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CNC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]1[C@H](C)SCC2NC(=O)[C@H](NC(=O)[C@H](C)NC1=O)[C@H](C)SC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C(C)C)C(=O)NC(=C)C(=O)N[C@@H](CCCCN)C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](N)C(=O)N\C(=C/C)C(=O)N[C@@H]1CSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)C(=C)NC(=O)[C@@H](NC1=O)[C@@H](C)CC)C(=O)N[C@@H]1[C@H](C)SC[C@H](NC(=O)CNC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]1[C@H](C)SC[C@H](NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CNC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]1[C@H](C)SCC2NC(=O)[C@H](NC(=O)[C@H](C)NC1=O)[C@H](C)SC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C(C)C)C(=O)NC(=C)C(=O)N[C@@H](CCCCN)C(O)=O</smiles> is A type-A lantibiotic containing 34 amino acid residues (including lanthionine (Lan), methyllanthionine (MeLan), didehydroalanine (Dha) and didehydroaminobutyric acid (Dhb)) and five thioether bridges. It is obtained by fermentation of the bacterium Lactococcus lactis and shows particular activity against Clostridium botulinum. It is used in the production of various processed foods to suppress Gram-positive spoilage and pathogenic bacteria and so extend shelf life. It has the role of metabolite . It has the role of antibacterial agent . It has the role of antimicrobial food preservative . It is also related to or classified as macrocycle  . It is also related to or classified as type A lantibiotic .


The molecule <smiles>OC1=C2C=CCOC2\C(=C/C=C)C1=O</smiles> <smiles>OC1=C2C=CCOC2\C(=C/C=C)C1=O</smiles> is an organic heterobicyclic compound that is 7,7a-dihydrocyclopenta[b]pyran-6(2H)-one substituted by a hydroxy group at position 5 and a prop-2-en-1-ylidene group at position 7 (the E isomer). Isolated from the sponge Ulosa and ascidian Diplosoma virens, it exhibits antimicrobial activity and toxicity against HCT116 cells (human colorectal cancer cells) by triggering apoptotic cell death. It has the role of metabolite . It has the role of antimicrobial agent . It has the role of antineoplastic agent .  It is also related to or classified as enol  .  It is also related to or classified as enone  . It is also related to or classified as organic heterobicyclic compound , cyclic ether .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@H](CO)C(=O)[O-])CO)O)O)O)O)O)O</smiles> is a carbohydrate acid derivative anion that is the conjugate base of 2-O-[alpha-D-mannosyl-(1->2)-alpha-D-glucosyl]-D-glyceric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 2-O-[alpha-D-mannosyl-(1->2)-alpha-D-glucosyl]-D-glyceric acid.


The molecule <smiles>O[C@@H]1CCCC[C@H]1O</smiles> <smiles>O[C@@H]1CCCC[C@H]1O</smiles> is A cyclohexane-1,2-diol with trans-configuration. It is a metabolite of cyclohexene oxide and other such compounds. It has the role of human xenobiotic metabolite . It is also related to or classified as cyclohexane-1,2-diol  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=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\CCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCC(=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\CCCCCCCCCCCCC</smiles> is A beta-D-glucosylceramide where the ceramide N-acyl group is specified as docosanoyl. It has the role of mouse metabolite . Its functional parent is docosanoic acid . It is also related to or classified as beta-D-glucosyl-N-acylsphingosine  .


The molecule <smiles>C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)C1=O</smiles> <smiles>C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)C1=O</smiles> is UDP-2-acetamido-2,6-dideoxy-beta-L-arabino-hex-4-ulose. It is a conjugate acid of UDP-2-acetamido-2,6-dideoxy-beta-L-arabino-hex-4-ulose(2-) . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as UDP-amino sugar .


The molecule <smiles>O([C@@H]1[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@H](O[C@@H]([C@H]1O)CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@@H]1[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@H](O[C@@H]([C@H]1O)CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose consisting of alpha-D-glucopyranose in which the hydroxy groups at 2 and 3 have each been converted into the corresponding beta-D-glucopyranosyl derivatives. It is also related to or classified as glucotriose .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](COS(O)(=O)=O)O[C@@H](O)[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]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](COS(O)(=O)=O)O[C@@H](O)[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]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino tetrasaccharide consisting of a sialyl residue, linked (2->3) to a galactosyl residue that in turn is linked (1->4) to a glucosaminyl residue, which is sulfated at O-6 and is also carrying a fucosyl residue at the 3-position. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , oligosaccharide sulfate , amino tetrasaccharide .


The molecule <smiles>CCCCCCC1CCC(O)(OC1C)C(C)(O)C(=O)NC1C(C)OC(=O)C(C)N(O)C(=O)C2CCCNN2C(=O)CNC(=O)C(COC)N(O)C(=O)C2CCCNN2C1=O</smiles> <smiles>CCCCCCC1CCC(O)(OC1C)C(C)(O)C(=O)NC1C(C)OC(=O)C(C)N(O)C(=O)C2CCCNN2C(=O)CNC(=O)C(COC)N(O)C(=O)C2CCCNN2C1=O</smiles> is A 19-membered cyclodepsipeptide  that is a hexadepsipeptide isolated from the fermentation broth of Streptomyces griseoaurantiacus MK393-AF2 and exhibits potent inhibitory activity against various Gram-positive bacteria including Enterococcus seriolicida and methicillin-resistant Staphylococcus aureus. It has the role of metabolite . It has the role of antimicrobial agent . It has the role of antibacterial agent . It is also related to or classified as cyclodepsipeptide  .


The molecule <smiles>CC1=C(C(=CC=C1)C)NC(=O)CN2CCN(CC2)C[C@H](COC3=CC=CC=C3OC)O</smiles> is an N-(2,6-dimethylphenyl)-2-{4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}acetamide that is the (R)-enantiomer of ranolazine (the racemate is a drug used for treatment of chronic angina). It is an enantiomer of a (S)-ranolazine.


The molecule <smiles>OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A trisaccharide with a structure in which a galactosyl residue is linked alpha(1->6) to alpha,alpha-trehalose. It is also related to or classified as trisaccharide .


The molecule <smiles>CCCCCCC\C=C\C(O)=O</smiles> <smiles>CCCCCCC\C=C\C(O)=O</smiles> is A 2-decenoic acid having its double bond in the trans configuration. It is an intermediate metabolite in the fatty acid synthesis. It has the role of human metabolite . It is a conjugate acid of (2E)-decenoate . It is also related to or classified as 2-decenoic acid  .


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@@]4(C)CCC(=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CC(=O)C(C)(C)C=C21)C(O)=O</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@@]4(C)CCC(=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CC(=O)C(C)(C)C=C21)C(O)=O</smiles> is A pentacyclic triterpenoid that is olean-18-ene substituted by a carboxy group at position 28 and oxo groups at positions 3 and 21 respectively. Isolated from the leaves of Acacia aulacocarpa, it exhibits inhibitory activity against Tie2 kinase (EC 2.7.10.1) as well as modest activity against a variety of cultured mammalian cells. It has the role of metabolite . It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor . It is also related to or classified as pentacyclic triterpenoid , dioxo monocarboxylic acid .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C(=O)[O-])O)O)O)O)O)O</smiles> is a gluconate that is the conjugate base of lactobionic acid arising from the deprotonation of the carboxy group. It is a conjugate base of a lactobionic acid.


The molecule <smiles>[H]C(=O)\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C</smiles> <smiles>[H]C(=O)\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C</smiles> is (3R)-all-trans-3-hydroxyretinal. Its functional parent is all-trans-retinal . It is also related to or classified as retinoid  .


The molecule <smiles>OC[C@H]1O[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A glycosylgalactose consisting of D-galactose having a beta-D-galactosyl residue attached at the 6-position. It is also related to or classified as glycosylgalactose .


The molecule <smiles>CCCCCCC\C=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> <smiles>CCCCCCC\C=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 an acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of trans-dec-2-enoyl-CoA; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . Its functional parent is (2E)-decenoate . It is also related to or classified as 4,5-saturated-trans-2-enoyl-CoA(4-)  . It is also related to or classified as medium-chain fatty acyl-CoA(4-)  .


The molecule <smiles>[H][C@]1(O[C@]2(C)C[C@@H](O)CC(C)(C)C2=C1)C(\C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)OC(C)=O</smiles> <smiles>[H][C@]1(O[C@]2(C)C[C@@H](O)CC(C)(C)C2=C1)C(\C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)OC(C)=O</smiles> is A carotenoid that is 6,7'-didehydro-5,5',6,8-tetrahydro-5,8-epoxy-beta,beta-carotene substituted by acetyloxy group at position 3' and hydroxy groups at positions 3 and 5' respectively. Isolated from the fresh water red tide Peridinium bipes, it has been found to inhibit proliferation of human malignant tumor cells, such as GOTO, OST and HeLa cells. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as carotenoid  . 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 allenes  . It is also related to or classified as acetate ester  . It is also related to or classified as cyclic ether .


The molecule <smiles>C[C@H]1[C@H](C[C@@H]2C[C@@H](N=C3N2[C@@H]1CN3)[C@@H](C4=CC(=O)NC(=O)N4)O)OS(=O)(=O)O</smiles> is a triazaacenaphthylene that is 2,2a,3,4,5,5a,6,7-octahydro-1H-1,8,8b-triazaacenaphthylene which is substituted at positions 3, 4, and 7 by methyl, sulfooxy, and (2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)(hydroxy)methyl groups, respectively (the 2aS,3R,4S,5aS,7R stereoisomer in which the carbon bearing the hydroxy group has S configuration). It is a cyanotoxin produced by several species of freshwater cyanobacteria, such as Aphanizomenon ovalisporum. It has a role as a cyanotoxin, a protein synthesis inhibitor, a genotoxin and a hepatotoxic agent. It is an alkaloid, a member of cylindrospermopsins, an organic sulfate, a pyrimidone, a secondary alcohol and a triazaacenaphthylene. It is a tautomer of a 7-epi-cylindrospermopsin zwitterion.


The molecule <smiles>[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)NC(=O)C)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)O)O)NC(=O)C)O)O[C@H]%10[C@@H]([C@H]([C@@H](O[C@@H]%10CO)O[C@H]%11[C@@H]([C@H](C(O[C@@H]%11CO)O)NC(C)=O)O)NC(C)=O)O</smiles> <smiles>[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)NC(=O)C)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)O)O)NC(=O)C)O)O[C@H]%10[C@@H]([C@H]([C@@H](O[C@@H]%10CO)O[C@H]%11[C@@H]([C@H](C(O[C@@H]%11CO)O)NC(C)=O)O)NC(C)=O)O</smiles> is an amino oligosaccharide that is an undecasaccharide derivative in which two tetrasaccharide branches, each formed from alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannose, are linked (1->3) and (1->6) to the mannose residue of a trisaccharide chain consisting of mannose and two N-acetylglucosamine residues all linked beta(1->4) with an unspecified configuration of the anomeric carbon of the N-acetylglucosamine residue at the reducing end. It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .


The molecule <smiles>CC(C)CC(O)C(=O)NC\C=C\C=C/C=C/C(C)=C/C=C\C=C(\C)C(O)CC(=O)N\C(C)=C/C=C/C=C/C(C)C(O)=O</smiles> <smiles>CC(C)CC(O)C(=O)NC\C=C\C=C/C=C/C(C)=C/C=C\C=C(\C)C(O)CC(=O)N\C(C)=C/C=C/C=C/C(C)C(O)=O</smiles> is A polyene antibiotic obtained from Bacillus subtilis 168 that is active against a broad spectrum of bacteria. It is notoriously unstable. It has the role of antimicrobial agent . It has the role of antibacterial agent . It has the role of bacterial metabolite .  It is also related to or classified as polyketide  . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as secondary alcohol  . It is also related to or classified as enamine  . It is also related to or classified as polyene antibiotic .


The molecule <smiles>[H][C@]1(CC(=O)c2c(OC)cc(OC)c(C[C@H](O)C(C)=C)c2O1)c1ccc2OCOc2c1</smiles> <smiles>[H][C@]1(CC(=O)c2c(OC)cc(OC)c(C[C@H](O)C(C)=C)c2O1)c1ccc2OCOc2c1</smiles> is an extended flavonoid that is 3',4'-methylenedioxyflavanone substituted by methoxy groups at positions 5 and 7 and a 2-hydroxy-3-methyl-3-butenyl moiety at position 8 (the 2S stereoisomer). Isolated from the stem barks of Pongamia pinnata, it acts as a an inducer of quinone reductase, a phase II enzyme that protects cells against reactive, toxic and potentially carcinogenic species. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as secondary alcohol  . It is also related to or classified as benzodioxoles , dimethoxyflavanone , extended flavonoid .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylserine 36:3 that is the conjugate base of 1-oleoyl-2-linoleoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic. It is a phosphatidylserine 36:3(1-) and a 1-acyl-2-linoleoyl-sn-glycero-3-phosphoserine(1-). It is a conjugate base of a 1-oleoyl-2-linoleoyl-sn-glycero-3-phospho-L-serine.


The molecule <smiles>CCC\C=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> <smiles>CCC\C=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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-hex-2-enoic acid. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is coenzyme A . It is a conjugate acid of trans-hex-2-enoyl-CoA(4-) .  It is also related to or classified as trans-2-enoyl-CoA  . It is also related to or classified as monounsaturated fatty acyl-CoA , medium-chain fatty acyl-CoA .


The molecule <smiles>C1=CC2=C(C=C1)C(CC[NH+]3C=C(CCC3)CC)=C(N2)C(C(OC)=O)=C</smiles> <smiles>C1=CC2=C(C=C1)C(CC[NH+]3C=C(CCC3)CC)=C(N2)C(C(OC)=O)=C</smiles> is A tertiary ammonium ion that is the conjugate acid of secodine, obtained by protonation of the nitrogen atom of the tetrahydropyridine moiety. The major microspecies at pH 7.3. It is a conjugate acid of secodine . It is also related to or classified as tertiary ammonium ion  .


The molecule <smiles>CC[C@H](C)C(=O)c1c(O)cc(O)cc1O</smiles> <smiles>CC[C@H](C)C(=O)c1c(O)cc(O)cc1O</smiles> is A butanone that is the 2-methylbutanoyl derivative of phloroglucinol. It has the role of metabolite . Its functional parent is phloroglucinol . It is also related to or classified as benzenetriol , butanone .


The molecule <smiles>CCC(C)CCCCCCCCCCC(=O)OCC(O)COP(O)(=O)OCC(O)CO</smiles> <smiles>CCC(C)CCCCCCCCCCC(=O)OCC(O)COP(O)(=O)OCC(O)CO</smiles> is A carboxylic ester resulting from the formal condensation of the carboxylic acid group of 12-methyltetradecanoic acide with one of the primary alcoholic hydroxy groups of glycerophosphoglycerol. An antibiotic obtained from Bacillus subtilis 168, it has particular activity against certain fungi. The stereochemistries of the hydroxy groups at positions C-2 and C-2' and the methyl group at position C-12 have not been determined. It has the role of metabolite . It has the role of antimicrobial agent . It has the role of antibacterial agent . It has the role of antifungal agent . Its functional parent is 12-methyltetradecanoic acid .   It is also related to or classified as carboxylic ester  . It is also related to or classified as monoacylglycerol phosphate , glycerophosphoglycerols .


The molecule <smiles>COc1cc(OC)c2C(=O)C[C@H](Oc2c1C=O)c1ccccc1</smiles> <smiles>COc1cc(OC)c2C(=O)C[C@H](Oc2c1C=O)c1ccccc1</smiles> is A dimethoxyflavanone that is 5,7-dimethoxyflavanone substituted by a formyl group at position 8. Isolated from the stem bark of Pongamia pinnata, it acts as a an inducer of quinone reductase, a phase II enzyme that protects cells against reactive, toxic and potentially carcinogenic species. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as aldehyde  . It is also related to or classified as dimethoxyflavanone .


The molecule <smiles>CCCCCOC(=O)C1=CC=CC=C1C(=O)O</smiles> is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of pentanol. It has a role as a xenobiotic metabolite, an anti-estrogen and a rat metabolite. It derives from a pentan-1-ol.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](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)O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](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)O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino tetrasaccharide with a structure consisting of an alpha-galactosyl-(1->3)-beta-galactosyl-(1->4)-N-acetylglucosamine backbone, to the subterminal galactose of which is alpha(1->2)-linked a fucosyl residue. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>COc1ccccc1OC[C@H](O)COC(N)=O</smiles> <smiles>COc1ccccc1OC[C@H](O)COC(N)=O</smiles> is A 2-hydroxy-3-(2-methoxyphenoxy)propyl carbamate that has S configuration.  Both (R)- and (S)-methocarbamol have muscle relaxant properties, with the (R)-enantiomer being more active than the (S)-enantiomer. It has the role of muscle relaxant . It is also related to or classified as 2-hydroxy-3-(2-methoxyphenoxy)propyl carbamate  .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]12CCC3CCCC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@]([H])(CC[C@]21[H])C1=CC(=O)OC1</smiles> <smiles>[H][C@@]12CCC3CCCC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@]([H])(CC[C@]21[H])C1=CC(=O)OC1</smiles> is A steroid lactone that is a C23 steroid with methyl groups at C-10 and C-13 and a butenolide ring at C-17. It is also related to or classified as steroid fundamental parent , cardenolides .


The molecule <smiles>[H][C@@]12C\C(C)=C\CC\C(=C\OC(C)=O)[C@@]([H])(C(=O)O1)[C@@]2([H])[C@@H](C)CCC=C(C)C</smiles> <smiles>[H][C@@]12C\C(C)=C\CC\C(=C\OC(C)=O)[C@@]([H])(C(=O)O1)[C@@]2([H])[C@@H](C)CCC=C(C)C</smiles> is A diterpenoid isolated from the brown alga Dilophus ligulatus and has been shown to exhibit cytotoxic activity. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as diterpenoid  .  It is also related to or classified as gamma-lactone  . It is also related to or classified as acetate ester  . It is also related to or classified as bridged compound .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acylcarnitine having (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl as the acyl substituent. It has a role as a mouse metabolite. It derives from a carnitine.


The molecule <smiles>C=1(SC(=NN1)SC=2SC(=CN2)[N+](=O)[O-])N</smiles> <smiles>C=1(SC(=NN1)SC=2SC(=CN2)[N+](=O)[O-])N</smiles> is A member of the class of thiadiazoles that is 1,3,4-thiadiazol-2-amine which is substituted by a (5-nitro-1,3-thiazol-2-yl)sulfanediyl group at position 5. It is a c-Jun N-terminal kinase inhibitor (IC50 = 0.7uM) and exhibits antibacterial properties. It has the role of antibacterial agent . It has the role of c-Jun N-terminal kinase inhibitor . It is also related to or classified as organic sulfide  . It is also related to or classified as C-nitro compound , thiadiazoles , 1,3-thiazoles , primary amino compound .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N)C(O)=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N)C(O)=O</smiles> is A glucosaminoglycan consisting of L-asparagine having the pentasaccharide alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc attached at the N(4)-position.   It is also related to or classified as glucosaminoglycan  . It is also related to or classified as N(4)-glycosyl-L-asparagine , glucosamine oligosaccharide .


The molecule <smiles>COc1ccccc1OC[C@@H](O)COC(N)=O</smiles> <smiles>COc1ccccc1OC[C@@H](O)COC(N)=O</smiles> is A 2-hydroxy-3-(2-methoxyphenoxy)propyl carbamate that has R configuration. Both (R)- and (S)-methocarbamol have muscle relaxant properties, with the (R)-enantiomer being more active than the (S)-enantiomer. It has the role of muscle relaxant . It is also related to or classified as 2-hydroxy-3-(2-methoxyphenoxy)propyl carbamate  .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)/C=C/CCCCCCCCCCCCC)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)/C=C/CCCCCCCCCCCCC)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A hexadec-2-enoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-hexadec-2-enoic acid. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . Its functional parent is (E)-hexadec-2-enoic acid . It is a conjugate acid of (E)-hexadec-2-enoyl-CoA(4-) . It is also related to or classified as trans-2-enoyl-CoA  . It is also related to or classified as hexadec-2-enoyl-CoA  .


The molecule <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@@H](N)[C@H](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> <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@@H](N)[C@H](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 UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-D-glucosamine in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-alpha-D-glucosamine(1-) . It is also related to or classified as UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-D-glucosamine  .


The molecule <smiles>[H][C@@]1(CC(=O)c2c(O)cc3O[C@]4(C[C@]([H])(c5c(O)cc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc5O4)c3c2O1)c1ccc(O)c(O)c1)c1ccc(O)cc1</smiles> <smiles>[H][C@@]1(CC(=O)c2c(O)cc3O[C@]4(C[C@]([H])(c5c(O)cc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc5O4)c3c2O1)c1ccc(O)c(O)c1)c1ccc(O)cc1</smiles> is A biflavonoid isolated from the rhizome of Sarcophyte piriei 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 beta-D-glucoside  . It is also related to or classified as biflavonoid , monosaccharide derivative , hydroxyflavonoid .


The molecule <smiles>CC1=CC2=NC3=C(C=C(C=C3)N(C)C)N=C2C=C1N.Cl</smiles> is a hydrochloride obtained by combining the free base of neutral red with one equivalent of hydrochloric acid. Neutral red acts as a pH indicator, changing from red to yellow between pH 6.8 and 8.0. It has a role as a dye, an acid-base indicator and a two-colour indicator. It contains a neutral red(1+).


The molecule <smiles>CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(O)(=O)OP(O)(O)=O</smiles> <smiles>CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(O)(=O)OP(O)(O)=O</smiles> is A polyprenol diphosphate having geranylgeranyl as the polyprenyl component. It is a conjugate acid of geranylgeranyl diphosphate(3-) . It is also related to or classified as polyprenyl diphosphate .


The molecule <smiles>[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O</smiles> <smiles>[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O</smiles> is alpha-Neu5Ac-(2->8)-Neu5Ac in which the configuration at the anomeric carbon atom of the residue at the reducing end is alpha. It has the role of epitope . It is also related to or classified as alpha-Neu5Ac-(2->8)-Neu5Ac  .


The molecule <smiles>CCC\C=C\c1cc2c(C=O)c(O)c(CC=C(C)C)cc2o1</smiles> <smiles>CCC\C=C\c1cc2c(C=O)c(O)c(CC=C(C)C)cc2o1</smiles> is A member of the class of 1-benzofurans that is 1-benzofuran substituted by a hydroxy group at position 5, a prenyl group at position 6 and a pent-1-en-1-yl group at position 2. Isolated from Chaetomium globosum, it exhibits radical scavenging activity. It has the role of radical scavenger . It has the role of Aspergillus metabolite . It has the role of Chaetomium metabolite . It is also related to or classified as aldehyde  . It is also related to or classified as phenols  . It is also related to or classified as 1-benzofurans .


The molecule <smiles>[H][C@]1(OC(=C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(OC(=C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is n-Acetylneuraminic acid reduced across the 2,3-bond with loss of the hydroxy group at C-2; it is a minor component of body fluids although abundant in sialuria. It is a conjugate acid of 2-deoxy-2,3-dehydro-N-acetylneuraminate . It is also related to or classified as N-acetylneuraminic acids .


The molecule <smiles>CC(C)C[C@@H]1NC(=O)\C(NC1=O)=C\c1ccccc1</smiles> <smiles>CC(C)C[C@@H]1NC(=O)\C(NC1=O)=C\c1ccccc1</smiles> is A member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which two hydrogen at position 3 and one hydrogen at position 6 are replaced by benzylidene and isobutyl groups respectively. It is also related to or classified as 2,5-diketopiperazines  .


The molecule <smiles>[H][C@@]1(CC(=O)c2c(O)cc3O[C@]4(C[C@]([H])(c5c(O)cc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc5O4)c3c2O1)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1</smiles> <smiles>[H][C@@]1(CC(=O)c2c(O)cc3O[C@]4(C[C@]([H])(c5c(O)cc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc5O4)c3c2O1)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1</smiles> is A biflavonoid isolated from the rhizome of Sarcophyte piriei and exhibits anti-inflammatory activity. It has the role of metabolite . It has the role of anti-inflammatory agent . Its functional parent is eriodictyol . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as biflavonoid , monosaccharide derivative , hydroxyflavonoid .


The molecule <smiles>CC(=O)N[C@@H](CCCCN)C(=O)OC</smiles> is an alpha-amino acid ester obtained by formal condensation of the carboxy group of N(alpha)-acetyl-L-lysine with the hydroxy group of methanol. It is a L-lysine derivative, an alpha-amino acid ester, a member of acetamides, a methyl ester and a primary amino compound. It is a conjugate base of a N(alpha)-acetyl-L-lysine methyl ester(1+).


The molecule <smiles>CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> <smiles>CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is an ergostanoid that is (22E)-ergosta-4,6,8(14),22-tetraene substituted by an oxo group at position 3. It has been isolated from the mycelia of Cordyceps sinensis. It has the role of fungal metabolite . It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as ergostanoid .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2COS(O)(=O)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2COS(O)(=O)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an amino trisaccharide consisting of N-acetyl-alpha-neuraminyl, beta-D-galactosyl and 6-sulfated N-acetyl-beta-D-gluosamine residues linked sequentially (2->3) and (1->4). It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , oligosaccharide sulfate , amino trisaccharide .


The molecule <smiles>OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A beta-D-glucoside having hydroxytyrosol as the anomeric substituent. Isolated from Zantedeschia aethiopica and 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 beta-D-glucoside  . It is also related to or classified as catechols  .


The molecule <smiles>C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=CC=C(C=C4)[N+](=O)[O-])N)O</smiles> is a bis(azo) compound that is naphthalene-2,7-disulfonic acid in which the hydrogens at positions 3, 4, 5, and 6 are replaced by (p-nitrophenyl)azo, amino, hydroxy, and phenylazo groups, respectively. A biological stain, it can be used interchangeably with its disodium salt, Amido Black 10B. It has a role as a histological dye. It is a bis(azo) compound, a C-nitro compound, a member of naphthols and an aminonaphthalenesulfonic acid. It is a conjugate acid of a 4-amino-5-hydroxy-3-[(p-nitrophenyl)azo]-6-(phenylazo)-naphthalene-2,7-disulfonate.


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an amino trisaccharide comprising two alpha-N-acetylneuraminyl residues joined by a (2->8)-linkage and attached in turn by a (2->3)-linkage to beta-D-galactose. It is also related to or classified as amino trisaccharide .


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> <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 alpha-D-glucopyranose, alpha-D-galactopyranose and alpha-D-glucopyranose residues joined in sequence by (1->6) glycosidic bonds. Its functional parent is alpha-D-Glcp-(1->6)-alpha-D-Galp . It is also related to or classified as trisaccharide .


The molecule <smiles>NC(=N)NC(=N)N(C)C.[H+]</smiles> <smiles>NC(=N)NC(=N)N(C)C.[H+]</smiles> is A guanidinium ion obtained by monoprotonation of metformin. It is a conjugate acid of metformin . It is also related to or classified as guanidinium ion  .