mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=CC=NC(=C1)CCl</smiles> is an organochlorine compound that is pyridine substituted at position 2 by a chloromethyl group. It is a member of pyridines and an organochlorine compound. It is a conjugate base of a 2-(chloromethyl)pyridinium.
The molecule <smiles>COC(C)(COC(=O)C(\C)=C/C)c1ccc(C)cc1O</smiles> is 8-methoxy-9-O-angeloylthymol. It has the role of metabolite. It is also related to or classified as enoate ester .
The molecule <smiles>S([C@H]1C(=O)[C@@]23C(=O)N[C@H]([C@@H]2C(C)=C(C([C@@H]3C=C(C)CC[C@H](C(C1)=O)O)OO)C)CC(C)C)[C@H]4C(=O)[C@@]56C(=O)N[C@H]([C@@H]5[C@H](C)C(=C[C@@H]6C=C(C)CC[C@H](C(C4)=O)O)C)CC(C)C</smiles> is Bisaspochalasin C. It has the role of fungal metabolite. It is also related to or classified as cytochalasin.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) in which the 1- and 2-acyl substituent are specified as oleoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively; major species at pH 7.3. It is a conjugate base of a 1-oleoyl-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphate.
The molecule <smiles>CCCCC/C=C/C=C/C1=C(C(=O)C2=C(O1)C(N(C2=O)C)C)O</smiles> is a member of the class of pyranopyrroles with formula C18H23NO4, originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite and a marine metabolite. It is a gamma-lactam, an enol, a pyranopyrrole and a cyclic ketone.
The molecule <smiles>C[C@@H](O)CC[C@@H](CC(O)=O)C(C)=C</smiles> is an optically active form of 6-hydroxy-3-isopropenylheptanoic acid having (3S,6R)-configuration. It is a conjugate acid of (3S,6R)-6-hydroxy-3-isopropenylheptanoate. It is also related to or classified as 6-hydroxy-3-isopropenylheptanoic acid .
The molecule <smiles>CC1=C(C2=CC3=C(C(=C([N-]3)C=C4[C@@](C(=O)C(=N4)C=C5[C@@](C(=O)C(=N5)C=C1[N-]2)(C)CC(=O)O)(C)CC(=O)O)C)/C=C/C(=O)O)CCC(=O)O.[Fe]</smiles> is a ferroheme having four carboxy groups and oxo groups on two of the pyrrole rings. It is a ferroheme, a metallochlorin, a diketone and a tetracarboxylic acid. It is a conjugate acid of a ferroheme d1(4-).
The molecule <smiles>COC(C)(COC(=O)C(C)C)c1ccc(C)cc1O</smiles> is 8-methoxy-9-O-isobutyrylthymol. It has the role of metabolite. It is also related to or classified as benzyl ether.
The molecule <smiles>Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc12</smiles> is A quinolinium ion comprising decane in which one methyl hydrogen at each end of the molecule has been replaced by a 4-amino-2-methylquinolin-1-yl group. It has the role of antineoplastic agent. It has the role of antifungal agent. It has the role of mitochondrial NADH:ubiquinone reductase inhibitor. It has the role of antiseptic drug. It is also related to or classified as quinolinium ion.
The molecule <smiles>CC(=O)OC1=C(C=C(C=C1OC)C=O)OC</smiles> is a phenyl acetate obtained by the formal condensation of the hydroxy group of syringaldehyde with acetic acid. It is a dimethoxybenzene, a member of benzaldehydes and a member of phenyl acetates. It derives from a syringaldehyde.
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> is A steroid phosphate oxoanion which is the dianion obtained by deprotonation of the phosphate OH groups of estramustine phosphate. It is also related to or classified as steroid phosphate oxoanion.
The molecule <smiles>C1=CC(=CC=C1CC(C(=O)[O-])O)O</smiles> is a 2-hydroxy carboxylate that is obtained by removal of a proton from the carboxylic acid group of 3-(4-hydroxyphenyl)lactic acid. It has a role as a human metabolite. It is a hydroxy monocarboxylic acid anion and a 2-hydroxy carboxylate. It derives from a lactate. It is a conjugate base of a 3-(4-hydroxyphenyl)lactic acid.
The molecule <smiles>C([C@@H]1[C@H]([C@H]([C@@H](O1)C2=NNC(=C2O)C(=O)N)O)O)O</smiles> is a C-glycosyl compound that is 4-hydroxy-1H-pyrazole-5-carboxamide in which the hydrogen at position 3 has been replaced by a beta-D-ribofuranosyl group. It has a role as an antineoplastic agent, an antimetabolite, an EC 4.1.1.23 (orotidine-5'-phosphate decarboxylase) inhibitor and an antimicrobial agent. It is a C-glycosyl compound and a member of pyrazoles. It derives from a beta-D-ribose.
The molecule <smiles>C[C@@H](O)CC[C@@H](CC([O-])=O)C(C)=C</smiles> is an optically active form of 6-hydroxy-3-isopropenylheptanoate having (3R,6R)-configuration. Product of the hydrolysis of (4S,7R)-4-isopropenyl-7-methyloxepan-2-one. It is also related to or classified as 6-hydroxy-3-isopropenylheptanoate .
The molecule <smiles>C([C@@H](C(=O)O)N)NC(=O)C(=O)O</smiles> is an N(beta)-acyl-L-2,3-diaminopropionic acid in which the acyl group is oxalyl. It derives from a propionic acid. It is a conjugate acid of a N(3)-(carboxylatoformyl)-L-2,3-diaminopropionate(1-).
The molecule <smiles>CC(C)C(=O)OCC(=C)c1ccc(C)cc1O</smiles> is 9-isobutyryloxy-8,10-dehydrothymol. It has the role of metabolite. It is also related to or classified as olefinic compound.
The molecule <smiles>C/C=C\\1/C[C@@]2([C@@](O2)(C(=O)OCC3=CCN4[C@H]3[C@@H](CC4)OC1=O)C)CO</smiles> is a pyrrolizine alkaloid that is produced by several Jacobaea species and displays toxicity towards insect herbivores. It has a role as a Jacobaea metabolite and an insecticide. It is a macrocyclic lactone, a pyrrolizine alkaloid, an olefinic compound, an organic heteropentacyclic compound, a tertiary amino compound, an epoxide and a primary alcohol. It derives from a senecionan.
The molecule <smiles>[C@@]123[C@@]4([C@]5([C@@](CC1=O)(C(CN(CC2)C)=CCO[C@]5(CC(N4C6=C3C=CC=C6)=O)[H])[H])[H])[H]</smiles> is A monoterpenoid indole alkaloid with formula C22H24N2O3, originallly isolated from the leaves of Strychnos icaja. It has the role of sodium channel blocker. It has the role of plant metabolite.     It is also related to or classified as delta-lactam . It is also related to or classified as cyclic ketone, tertiary amino compound, organic heterohexacyclic compound, monoterpenoid indole alkaloid.
The molecule <smiles>C(CCCCO)CCC/C=C\\C/C=C\\C/C=C\\CCCC(=O)O</smiles> is a HETrE that is (5Z,8Z,11Z)-icosatrienoic acid substituted at position 20 by a hydroxy group. It has a role as a human xenobiotic metabolite. It is a HETrE and an omega-hydroxy fatty acid. It derives from a (5Z,8Z,11Z)-icosatrienoic acid. It is a conjugate acid of a 20-HETrE(1-).
The molecule <smiles>C[C@@H](O)CC[C@H](CC(O)=O)C(C)=C</smiles> is an optically active form of 6-hydroxy-3-isopropenylheptanoic acid having (3R,6R)-configuration. It is a conjugate acid of (3R,6R)-6-hydroxy-3-isopropenylheptanoate. It is also related to or classified as 6-hydroxy-3-isopropenylheptanoic acid .
The molecule <smiles>C1=CC=C(C=C1)[As](=O)(O)[O-]</smiles> is the organoarsonic acid anion formed by loss of a single proton from the arsonic acid grouping in phenylarsonic acid. It is a conjugate base of a phenylarsonic acid.
The molecule <smiles>CC(C)C1=CCC(=C)CC1</smiles> is one of three isomeric monoterpenes differing in the positions of their two double bonds (alpha- and gamma-terpinene being the others). In beta-terpinene the double bonds are at the 1(7)- and 3-positions of the p-menthane skeleton. beta-Terpinene has no known natural source.
The molecule <smiles>Cc1ccc(C(=C)CO)c(O)c1</smiles> is 9-hydroxy-8,10-dehydrothymol. It has the role of metabolite. It is also related to or classified as olefinic compound.
The molecule <smiles>O=C1O[C@@H]2[C@@H]3O[C@](O)(C(=O)CCCC(=C[C@@H]4[C@@]15C(=O)N[C@H]([C@@H]5[C@H](C)C(=C4)C)CC(C)C)C)C[C@@H]2CC(=O)[C@@]67C(=O)N[C@H]([C@@H]6[C@H](C)C(=C[C@@H]7C=C(CC3)C)C)CC(C)C</smiles> is Bisaspochalasin A. It has the role of fungal metabolite. It is also related to or classified as cytochalasin.
The molecule <smiles>COC1=C(C=C(C=C1)C(C(CO)OC2=CC=CC=C2OC)O)OC</smiles> is a idol that is propane-1,3-diol substituted by a 3,4-dimethoxyphenyl group at position 1 and a 2-methoxyphenoxy group at position 2 respectively. It is a dimethoxybenzene and a diol. It derives from a veratryl glycerol.
The molecule <smiles>C1=CC(=C(C=C1/C=C/C2=CC(=CC(=C2)O)O)O)O</smiles> is a stilbenol that is trans-stilbene in which one of the phenyl groups is substituted by hydroxy groups at positions 3 and 4, while the other phenyl group is substituted by hydroxy groups at positions 3 and 5. It has a role as a protein kinase inhibitor, a tyrosine kinase inhibitor, an antineoplastic agent, a plant metabolite, a hypoglycemic agent and an apoptosis inducer. It is a stilbenol, a member of resorcinols, a member of catechols and a polyphenol. It derives from a hydride of a trans-stilbene.
The molecule <smiles>C[C@@H](O)CC[C@H](CC([O-])=O)C(C)=C</smiles> is an optically active form of 6-hydroxy-3-isopropenylheptanoate having (3R,6R)-configuration. Product of the hydrolysis of (4R,7R)-4-isopropenyl-7-methyloxepan-2-one. It is also related to or classified as 6-hydroxy-3-isopropenylheptanoate .
The molecule <smiles>C1=2C(C=CC=C1)=NC(=CC2)/C=C/C=3C(=CC=CC3)O.Cl</smiles> is A hydrochloride salt resulting from the formal reaction of equimolar amounts of quininib and hydrogen chloride. It is an anti-angiogenic compound that exerts a dose-dependent antagonism of the cysteinyl leukotriene pathway, preferentially antagonising cysteinyl leukotriene receptor 1. It has the role of angiogenesis inhibitor. It is also related to or classified as hydrochloride.
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](OC2O)CO)O)O)O)O)O</smiles> is a glycosylgalactose consisting of beta-L-fucopyranose and D-galactopyranose residues joined in sequence by a (1->2) glycosidic bond. It derives from a beta-L-fucose and a D-galactopyranose.
The molecule <smiles>C\C=C(/C)C(=O)Oc1cc(C)ccc1C(C)COC(C)=O</smiles> is 9-acetoxythymol 3-O-tiglate. It has the role of metabolite. It is also related to or classified as monoterpenoid.
The molecule <smiles>N1C(=CC2=C1C=CC(=C2)OC)C(=O)O</smiles> is an indolecarboxylic acid that is indole-2-carboxylic acid carrying an additional methoxy substituent at position 5. It has the role of EC 1.8.1.4 (dihydrolipoyl dehydrogenase) inhibitor. It has the role of hypoglycemic agent. It has the role of plant metabolite. It is also related to or classified as aromatic ether, indolecarboxylic acid.
The molecule <smiles>CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)[NH+](C)C)O)CC=O)C)\\C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)O)OC</smiles> is an organic cation that is the conjugate acid of macrocin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a macrocin.
The molecule <smiles>[C@H]1([C@H](C([C@H]([C@@H](C1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O</smiles> is a myo-inositol pentakisphosphate. It has a role as a mouse metabolite. It derives from a myo-inositol. It is a conjugate acid of a myo-inositol 1,3,4,5,6-pentakisphosphate(10-).
The molecule <smiles>CC(C)[C@H](O)CC[C@H](C)CC(O)=O</smiles> is an optically active form of 6-hydroxy-3,7-dimethyloctanoic acid, having (3S,6R)-configuration. It is a conjugate acid of (3S,6R)-6-hydroxy-3,7-dimethyloctanoate. It is also related to or classified as 6-hydroxy-3,7-dimethyloctanoic acid .
The molecule <smiles>FCCCCCCCCCC/C=C\CCCCCCCC(O)=O</smiles> is 20-fluoro-9Z-eicosenoic acid. It is also related to or classified as long-chain fatty acid . It is also related to or classified as fluoro fatty acid.
The molecule <smiles>C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is tetraanion of crotonoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of a crotonoyl-CoA.
The molecule <smiles>C\C=C(/C)C(=O)Oc1cc(C)ccc1C(=C)COC(C)=O</smiles> is 9-acetoxy-8,10-dehydrothymol 3-O-tiglate. It has the role of metabolite. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>C1[C@H]([C@@H]1N)C2=CC=CC=C2</smiles> is a 2-phenylcyclopropan-1-amine that is the (1R,2S)-enantiomer of tranylcypromine. It is a conjugate base of a (1R,2S)-tranylcypromine(1+). It is an enantiomer of a (1S,2R)-tranylcypromine.
The molecule <smiles>COC1=CC2=C(C=C1)C=CC(=O)O2</smiles> is a member of the class of coumarins that is coumarin substituted by a methoxy group at position 7. It has a role as a fluorochrome.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC</smiles> is a phosphatidylcholine 34:3 in which the acyl groups specified at positions 1 and 2 are palmitoyl and (9Z,12Z,15Z)-octadecatrienoyl (alpha-linolenoyl) respectively. It has a role as a mouse metabolite. It derives from an alpha-linolenic acid and a hexadecanoic acid.
The molecule <smiles>CC(C)[C@H](O)CC[C@H](C)CC([O-])=O</smiles> is A hydroxy fatty acid anion that is the conjugate base of (3S,6R)-6-hydroxy-3,7-dimethyloctanoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 6-hydroxy-3,7-dimethyloctanoate .
The molecule <smiles>CC1=C(C2=CC=CC=C2N1)CCNC(=O)C3=CC=CC=C3F</smiles> is a member of the class of indoles that is 2-methyltryptamine in which a hydrogen attached to the primary amino group has been replaced by a 2-fluorobenzoyl group. It is a cell-permeable inhibitor of actin assembly mediated by actin-related protein Arp2/3 complex which works by binding to Arp2/3 complex, stabilising the inactive state of the complex and preventing its movement into the active conformation. It is a member of indoles, an organofluorine compound and a member of benzamides.
The molecule <smiles>C\C=C(/C)C(=O)Oc1cc(C)ccc1C1(COC(C)=O)CO1</smiles> is 9-acetoxy-8,10-epoxythymol 3-O-tiglate. It has the role of metabolite. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>S1C(=NC(=C1)C(=O)O)C2=C(NC)C=CC=C2</smiles> is Anithiactin C. It is also related to or classified as aromatic carboxylic acid, thiazoles.
The molecule <smiles>C1=CC=C(C=C1)[N+]2=C3C=C(C=CC3=NC4=C2C=C(C=C4)N)N.[Cl-]</smiles> is an organic chloride salt having 3,7-diamino-5-phenylphenazin-5-ium as the counterion. It is commonly used for staining Gram negative bacteria red in smears to contrast with the blue Gram positive organisms. It has a role as a fluorochrome, a histological dye and a photosensitizing agent. It contains a 3,7-diamino-5-phenylphenazin-5-ium.
The molecule <smiles>C1=CC(=CC=C1CCCCCCCCCCCCCCCCC(=O)OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 17-(4-hydroxyphenyl)heptadecanoyl-AMP; the major species at pH 7.3. It is a conjugate base of a 17-(4-hydroxyphenyl)heptadecanoyl-AMP.
The molecule <smiles>CO[C@H]1CC=C2CCN3[C@]2(C1)C4=C(CC3)COC(=O)C4</smiles> is an organic heterotetracyclic compound resulting from the partial hydrogenation of the 1,3-diene moiety of beta-erythroidine to give the corresponding 2-ene. It has a role as a nicotinic antagonist. It is an organic heterotetracyclic compound, a delta-lactone and a tertiary amino compound. It derives from a beta-erythroidine.
The molecule <smiles>CC(C)[C@@H](O)CC[C@@H](C)CC(O)=O</smiles> is an optically active form of 6-hydroxy-3,7-dimethyloctanoic acid, having (3R,6S)-configuration. It is a conjugate acid of (3R,6S)-6-hydroxy-3,7-dimethyloctanoate. It is also related to or classified as 6-hydroxy-3,7-dimethyloctanoic acid .
The molecule <smiles>[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)O</smiles> is a myo-inositol bisphosphate. It has a role as a mouse metabolite and a human metabolite. It is a conjugate acid of a 1D-myo-inositol 3,4-biphosphate(4-).
The molecule <smiles>CC(=O)C(=O)c1ccc(C)cc1O</smiles> is 1-(2-hydroxy-4-methylphenyl)propan-1,2-dione. It has the role of metabolite. It is also related to or classified as acetophenones.
The molecule <smiles>CCC(N)C(O)=O</smiles> is an alpha-amino acid that is butyric acid bearing a single amino substituent located at position 2. It has the role of human metabolite. Its functional parent is butyric acid. It is a conjugate acid of alpha-aminobutyrate. It is also related to or classified as monocarboxylic acid, non-proteinogenic alpha-amino acid.
The molecule <smiles>CC[C@H](C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]3([C@H]1[C@@]([C@@H](C[C@@H]3OC(=O)C)C)(C)C[C@@H](C4=CC(=O)OC4)O)COC(=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 diterpene lactone, an acetate ester, a butenolide and a spiro-epoxide.
The molecule <smiles>C[C@@H]1CN(CCN1C2=NC=C(C=C2)C#N)C3=NN=C(C4=C3C=C(C=C4)Cl)CC5=CC=CC=C5</smiles> is a member of the class of piperazines that is (R)-2-methylpiperazine in which the two amino hydrogens at positions 1 and 4 are replaced by 5-cyanopyridin-2-yl and 4-benzyl-7-chlorophthalazin-1-yl groups respectively. It has a role as an EC 4.1.2.27 (sphinganine-1-phosphate aldolase) inhibitor. It is a N-arylpiperazine, a member of phthalazines, an organochlorine compound and a cyanopyridine.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CN)O)O)N)O)O)N</smiles> is an amino cyclitol glycoside that is the 1-O-(2-amino-2-deoxy-alpha-D-glucopyranoside) and the 3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranoside of 4,6-diamino-2,3-dihydroxycyclohexane (the 1R,2R,3S,4R,6S diastereoisomer). It is obtained from various Streptomyces species. A broad-spectrum antibiotic, it is used (generally as the sulfate salt) for the treatment of acute and chronic intestinal protozoal infections, but is not effective for extraintestinal protozoal infections. It is also used as a therapeutic against visceral leishmaniasis. It has a role as an antibacterial drug, an antiprotozoal drug, an anthelminthic drug and an antiparasitic agent. It is an aminoglycoside antibiotic and an amino cyclitol glycoside. It derives from a streptamine.
The molecule <smiles>CC(C)[C@@H](O)CC[C@@H](C)CC([O-])=O</smiles> is A hydroxy fatty acid anion that is the conjugate base of (3R,6S)-6-hydroxy-3,7-dimethyloctanoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 6-hydroxy-3,7-dimethyloctanoate .
The molecule <smiles>C1CN(C1=O)[C@@H](CCCN=C(N)N)C(=O)O</smiles> is a member of guanidines, a beta-lactam, a monocarboxylic acid and a L-arginine derivative. It derives from a proclavaminic acid. It is a tautomer of a deoxyamidinoproclavaminic acid zwitterion.
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]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)OCCCCCCC=C)CO)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O)O)O</smiles> is a glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->4)-beta-D-GlcNAc and the alkenyl alcohol oct-7-en-1-ol. It contains an alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-yl group. It derives from an oct-7-en-1-ol.
The molecule <smiles>Cc1ccc2C(=O)C(C)(O)Oc2c1</smiles> is 2-hydroxy-2,6-dimethylbenzofuran-3(2H)-one. It has the role of metabolite. It is also related to or classified as benzofurans.
The molecule <smiles>C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O</smiles> is the D-enantiomer of glucitol (also known as D-sorbitol). It has a role as a sweetening agent, a laxative, a metabolite, a cathartic, a human metabolite, a food humectant, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is an enantiomer of a L-glucitol.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a trisaccharide consisting of two beta-D-galactopyranose residues and a 2-acetamido-2-deoxy-D-glucopyranose residue joined in sequence by (1->3) and (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-Galp-(1->4)-D-GlcpNAc and a beta-(1->3)-galactobiose.
The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is a 3alpha-hydroxy steroid and a 7alpha-hydroxy steroid. It has a role as a human metabolite and a mouse metabolite. It derives from a hydride of a 5beta-cholestane.
The molecule <smiles>[Na+].[NH3+]C(CCC([O-])=O)C([O-])=O</smiles> is an organic sodium salt that is the monosodium salt of glutamic acid. It is also related to or classified as organic sodium salt.
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)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)CO)O[C@@H]4[C@H](OC([C@@H]([C@H]4O)O)O)CO)O)O</smiles> is a branched amino tetrasaccharide consisting of the linear sequence beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-D-Glc having a Neu5Ac residue attached to the galactose via an alpha-(2->3) linkage. It is an amino tetrasaccharide and a galactosamine oligosaccharide.
The molecule <smiles>C\C=C(\C)C(=O)O[C@@H]1Oc2cc(C)ccc2[C@@]1(C)O</smiles> is Eupatobenzofuran, (rel)-. It has the role of metabolite. It is also related to or classified as benzofurans.
The molecule <smiles>CC1=CC[C@@]2(C[C@H]1[C@]3([C@@]2(CCC3)C)C)C</smiles> is a carbotricyclic compound and sesquiterpene that is 1,2,3,3a,4,5,8,8a-octahydro-4,8-methanoazulene that is substituted by methyl groups at the 3a, 4, 7 and 8a positions (the 3aR,4R,8R,8aS-diastereoisomer). It is a sesquiterpene and a carbotricyclic compound.
The molecule <smiles>CCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\\CCCCCC</smiles> is a wax ester obtained by the formal condensation of hexadecan-1-ol with palmitoleic acid. It derives from a palmitoleic acid and a hexadecan-1-ol.
The molecule <smiles>CS(=O)C1=CC=CC=C1</smiles> is a sulfoxide resulting from the formal oxidation of the sulfur atom of thioanisole. It is a sulfoxide and a member of benzenes. It derives from a thioanisole.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a beta-D-glucosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate in which the anomeric centre connected to the diphosphate group has alpha-configuration. It is a conjugate acid of a beta-D-glucosyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate(2-).
The molecule <smiles>CNc1cc(OC)c(cc1Cl)C(=O)NC1CCN(Cc2ccccc2)C1C</smiles> is A benzamide obtained by formal condensation of the carboxy group of 5-chloro-2-methoxy-4-(methylamino)benzoic acid with the amino group of 1-benzyl-2-methylpyrrolidin-3-amine. It is also related to or classified as secondary carboxamide . It is also related to or classified as benzamides, monomethoxybenzene, N-alkylpyrrolidine, substituted aniline, secondary amino compound, monochlorobenzenes.
The molecule <smiles>CCCCCC/C=C\\CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (13Z)-3-oxoicosenoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (13Z)-3-oxoicosenoyl-CoA(4-).
The molecule <smiles>CC(C)CC(=O)OCC(=C)c1ccc(C)cc1O</smiles> is 9-(3-methylbutanoyl)-8,10-dehydrothymol. It has the role of metabolite. It is also related to or classified as olefinic compound.