mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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 .