mingxuzhang/ChEBI-Augmented huggingface dataset:
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](OC([C@@H]2NC(=O)C)O)CO)O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O</smiles> is a linear amino trisaccharide consisting of a chain of beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-D-galactosamine residues linked sequentially (1->4) and (1->3). It has a role as an epitope. It is an amino trisaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=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 a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxohexacosanoic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a very long-chain fatty acyl-CoA and a 3-oxo-fatty acyl-CoA. It derives from a hexacosanoyl-CoA and a 3-oxohexacosanoic acid. It is a conjugate acid of a 3-oxohexacosanoyl-CoA(4-).
The molecule <smiles>COC[C@@H]1[C@@H]([C@H]([C@@H](O1)O[C@@H]2CO[C@H]([C@@H]([C@H]2OC)OC)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)OC4=C5COC(=O)C5=C(C6=CC(=C(C=C64)OC)OC)C7=CC8=C(C=C7)OCO8)CO)OC)OC</smiles> is a member of the class of cleistanthins that is cleistanthin C in which the hydroxy group at position 4 of the 2,3-di-O-methyl-beta-D-xylopyranosyl moiety has been converted to the corresponding 2,3,5-tri-O-methyl-D-xylofuranoside. It is a member of cleistanthins and a trisaccharide derivative. It derives from a cleistanthin C.
The molecule <smiles>O[C@@H]([C@H]1OC(=O)c2c1cccc2O)c1ccc(O)cc1</smiles> is an isobenzofuranone that is 2-benzofuran-1(3H)-one substituted by a hydroxy group at position 7 and a (R)-hydroxy(4-hydroxyphenyl)methyl group at position 3. It has been isolated from the roots of Scorzonera judaica. It has the role of plant metabolite. It is also related to or classified as phenols . It is also related to or classified as secondary alcohol . It is also related to or classified as gamma-lactone . It is also related to or classified as isobenzofuranone.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=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 a very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of hexacosanoic (cerotic) acid.. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a hexacosanoic acid. It is a conjugate acid of a hexacosanoyl-CoA(4-).
The molecule <smiles>O1[C@@]2([C@]3(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)[C@@]([C@@](C3)([C@H](O)C2)[H])(C1=O)COC(=O)C5=CC=CC=C5)C</smiles> is A monoterpene glycoside with formula C23H28O11, originally isolated from the roots of Paeonia lactiflora. It has the role of neuroprotective agent. It has the role of plant metabolite. It is also related to or classified as beta-D-glucoside . It is also related to or classified as secondary alcohol .   It is also related to or classified as gamma-lactone . It is also related to or classified as bridged compound, benzoate ester, monoterpene glycoside.
The molecule <smiles>C1[C@@H]2CC([C@H]1[C@@]([C@@H]2C3=CC=CC=C3)(C(=O)C4=CC=CC=C4)N)OC(=O)CCC(=O)O</smiles> is a dicarboxylic acid monoester that is succinic acid monoesterified with 6-endo-amino-6-exo-benzoyl-5-exo-phenylnorbornan-2-ol It is a primary amino compound, a dicarboxylic acid monoester, an aromatic ketone and a hemisuccinate. It derives from a succinic acid. It derives from a hydride of a norbornane.
The molecule <smiles>CCCCCCCCCC[C@H]([C@H]1CC[C@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCC[C@H](CC3=C[C@@H](OC3=O)C)O)O)O</smiles> is a polyketide isolated from the bark of Asimina triloba. It has been shown to exhibit cytotoxicity in the NCI human tumor cell line screen. It has a role as a plant metabolite and an antineoplastic agent. It is a polyketide, a butenolide and a triol.
The molecule <smiles>CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is adenosine with the hydroxy group at C-5' substituted with a methylthio (methylsulfanyl) group. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It has the role of algal metabolite. Its functional parent is adenosine. It is also related to or classified as thioadenosine.
The molecule <smiles>[N-]=[N+]=[N-].[Na+]</smiles> is the sodium salt of hydrogen azide (hydrazoic acid). It has a role as a mutagen, an antibacterial agent and an explosive. It contains an azide anion.
The molecule <smiles>C(CCC(=O)[O-])CC(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by the deprotonation of both the carboxy groups of adipic acid. It has a role as a human xenobiotic metabolite. It is a conjugate base of an adipate(1-).
The molecule <smiles>OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](Oc3ccc(cc3)C3Cc4cccc(O)c4C(=O)O3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O</smiles> is A member of the class of dihydroisocoumarins that is hydrangenol attached to a  beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranosyl residue at position 4' via a glycosidic linkage. It has been isolated from the roots of Scorzonera judaica. It has the role of metabolite. It has the role of plant metabolite. Its functional parent is hydrangenol. It is also related to or classified as phenols . It is also related to or classified as disaccharide derivative, dihydroisocoumarins.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(O)C=3OC(C(=O)C3C=C2)=CC4=CC(O)=C(O)C=C4)COC(=O)C</smiles> is Maritimetin 6-(6''-acetylglucoside). It is also related to or classified as glycoside . It is also related to or classified as aurones .
The molecule <smiles>OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=C(O)C(O)=C1</smiles> is A tetrahydroxyflavone in which the four hydroxy groups are located at positions 3', 4', 5 and 7. It is thought to play an important role in the human body as an antioxidant, a free radical scavenger, an anti-inflammatory agent and an immune system modulator as well as being active against several cancers. It has the role of antineoplastic agent. It has the role of angiogenesis inhibitor. It has the role of radical scavenger. It has the role of immunomodulator. It has the role of vascular endothelial growth factor receptor antagonist. It has the role of anti-inflammatory agent. It has the role of apoptosis inducer. It has the role of EC 2.3.1.85 (fatty acid synthase) inhibitor. It has the role of nephroprotective agent. It has the role of plant metabolite. It has the role of c-Jun N-terminal kinase inhibitor. It is a conjugate acid of luteolin-7-olate. It is also related to or classified as 3'-hydroxyflavonoid . It is also related to or classified as tetrahydroxyflavone .
The molecule <smiles>C1=CC=C(C=C1)C(=O)N[C@H](CCCN=C(N)N)C(=O)O</smiles> is a member of the class of N-benzoyl-D-arginines that is D-arginine in which one of the hydrogens of attached to the alpha-amino group has been replaced by a benzoyl group. It is a member of benzamides and a member of N-benzoyl-D-arginines. It is an enantiomer of a N-benzoyl-L-arginine. It is a tautomer of a N-benzoyl-D-arginine zwitterion.
The molecule <smiles>CC(C)C[C@H](C(=O)N[C@@H]1[C@@H](C2=CC(=C(C=C2)OC3=CC4=CC(=C3O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC6=C(C=C(C=C6)[C@H]([C@H]7C(=O)N[C@@H](C8=C(C(=CC(=C8)O)O)C9=C(C=CC(=C9)[C@H](C(=O)N7)NC(=O)[C@@H]4NC(=O)[C@@H](NC1=O)CC(=O)N)O)C(=O)O)O)Cl)Cl)O)NC</smiles> is a glycopeptide that is vancomycin lacking the vancoaminyl residue. It has a role as an antimicrobial agent and a bacterial metabolite. It is a monosaccharide derivative, a cyclic ether, a heterodetic cyclic peptide, a polyphenol, an organochlorine compound and a glycopeptide. It derives from a vancomycin aglycone. It is a tautomer of a devancoaminyl vancomycin zwitterion.
The molecule <smiles>O1[C@@]2([H])[C@]3([C@]4(O[C@@]5(O[C@@H]([C@@H](O)[C@H](O)[C@]5(O[C@@]14C)[H])CO)[H])C[C@]3(C(C2)=O)[H])COC(C=6C=CC=CC6)=O</smiles> is an organic heteropentacyclic compound with formula C23H26O10, isolated from several species of Paeoniae. It has the role of plant metabolite. It is also related to or classified as bridged compound, benzoate ester, organic heteropentacyclic compound, cyclic ketone, cyclic ketal.
The molecule <smiles>C(CN(CC(=O)O)CC(=O)[O-])N(CCN(CC(=O)O)CC(=O)[O-])CC(=O)[O-]</smiles> is a pentacarboxylic acid anion. It is a conjugate base of a pentetate(2-). It is a conjugate acid of a pentetate(4-).
The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1O)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A beta-D-Galp-(1->2)-D-Glcp in which the carbon bearing the anomeric hydroxy group has beta configuration. Its functional parent is beta-D-glucose. Its functional parent is beta-D-galactose. It is also related to or classified as beta-D-Galp-(1->2)-D-Glcp .
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)NC(=O)C)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[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)NC(=O)C)O[C@H]9[C@H]([C@@H]([C@@H]([C@@H](O9)C)O)O)O)O)NC(=O)C)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)NC(=O)C)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O</smiles> is an amino oligosaccharide that is a tetradecasaccharide derivative in which two N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl branched pentasaccharide units are linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-D-glucosamine branched tetrasaccharide. It is an amino oligosaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>C1=CC=C2C(=C1)C=CC3=C2C=CC4=C3C=CC(=C4)O</smiles> is a hydroxychrysene that is chrysene in which the hydrogen at position 2 has been replaced by a hydroxy group. It is a metabolite of the polycyclic aromatic hydrocarbon chrysene. It has a role as a xenobiotic metabolite and a xenoestrogen.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2cccc3CC(OC(=O)c23)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A member of the class of dihydroisocoumarins that is hydrangenol attached to a beta-D-glucopyranosyl residue at position 8 via a glycosidic linkage. It has been isolated from the roots of   Scorzonera judaica. It has the role of metabolite. It has the role of plant metabolite. Its functional parent is hydrangenol. It is also related to or classified as beta-D-glucoside . It is also related to or classified as phenols . It is also related to or classified as monosaccharide derivative, dihydroisocoumarins.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)OCC(CO)O</smiles> is a 1-monoglyceride resulting from the formal condensation of 1-(all-cis-docosa-7,10,13,16-tetraenoic acid (adrenic acid) with one of the primary hydroxy groups of glycerol. It has a role as a cyclooxygenase 2 inhibitor and an EC 3.1.1.4 (phospholipase A2) inhibitor. It derives from an all-cis-docosa-7,10,13,16-tetraenoic acid.
The molecule <smiles>CCCCC(CC)COC(=O)CC1=CC=C(C=C1)O/C(=C/2\\C3=CC=CC=C3NC2=O)/C4=CC=CC=C4</smiles> is an indole alkaloid isolated from Isatis costata and exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is an enol ether, an indole alkaloid, a member of indolones and a carboxylic ester. It derives from a 2-ethylhexan-1-ol.
The molecule <smiles>CC1=CC(=C(C(=C1)C)CC(C(=O)O)N)C</smiles> is a non-proteinogenic alpha-amino acid that is phenylalanine in which the phenyl ring is methylated at positions 2, 4 and 6. It is a phenylalanine derivative and a non-proteinogenic alpha-amino acid.
The molecule <smiles>C(C=O)OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by removal of four protons from the triphosphate function of glycolaldehyde triphosphate; major species at pH 7.3. It is a conjugate base of a glycolaldehyde triphosphate.
The molecule <smiles>COc1cc(ccc1O)[C@H]1O[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1CO[C@H]2c1ccc(O)c(OC)c1</smiles> is A lignan that is pinoresinol attached to a beta-D-glucopyranosyloxy group at position 4. It has been isolated from the roost of Scorzonera judaica. It has the role of metabolite. It has the role of plant metabolite. Its functional parent is pinoresinol. It is also related to or classified as guaiacols . It is also related to or classified as beta-D-glucoside . It is also related to or classified as lignan . It is also related to or classified as furofuran, monosaccharide derivative.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C=C\\C(=O)CCCC(=O)O</smiles> is an icosanoid that is (6E,8Z,11Z,14Z,17Z)-icosapentaenoic acid carrying an oxo substituent at position 5. An intermediate of specialised proresolving mediators. It is an enone, an icosanoid, a long-chain fatty acid, an oxo fatty acid and a polyunsaturated fatty acid. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid. It is a conjugate acid of a (6E,8Z,11Z,14Z,17Z)-5-oxoicosapentaenoate.
The molecule <smiles>COc1cc(ccc1O)-c1cc(=O)c2c(O)cc(O)cc2o1</smiles> is the 3'-O-methyl derivative of luteolin. It has the role of antioxidant. It has the role of metabolite. It has the role of antineoplastic agent. Its functional parent is luteolin. It is a conjugate acid of 4',5-dihydroxy-3'-methoxyflavon-7-olate(1-). It is also related to or classified as monomethoxyflavone . It is also related to or classified as trihydroxyflavone.
The molecule <smiles>CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C</smiles> is a 3beta-sterol that consists of 3beta-hydroxystigmastane having double bonds at the 5,6- and 22,23-positions. It has a role as a vitamin and a plant metabolite. It is a 3beta-sterol, a stigmastane sterol, a 3beta-hydroxy-Delta(5)-steroid and a member of phytosterols. It derives from a hydride of a stigmastane.
The molecule <smiles>OC(CCCCCCCCCCCCCCC(O)=O)CC</smiles> is 16-hydroxy stearic acid. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>C1=C(C=C(C=C1N)[O-])C(=O)O</smiles> is a monohydroxybenzoate that is the conjugate base of 3-amino-5-hydroxybenzoic acid, obtained by deprotonation of the carboxy group. It is an aminobenzoate and a monohydroxybenzoate. It is a conjugate base of a 3-amino-5-hydroxybenzoic acid.
The molecule <smiles>O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O</smiles> is A purine ribonucleoside 5'-monophosphate having hypoxanthine as the nucleobase. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is a conjugate acid of IMP(2-). It is also related to or classified as inosine phosphate, purine ribonucleoside 5'-monophosphate.
The molecule <smiles>CC(C)OC(=O)CCC/C=C\\C[C@H]1[C@H](C[C@H]([C@@H]1CC[C@H](CCC2=CC=CC=C2)O)O)O</smiles> is a prostaglandin Falpha that is the isopropyl ester prodrug of latanoprost free acid. Used in the treatment of open-angle glaucoma and ocular hypertension. It has a role as an antiglaucoma drug, an antihypertensive agent, an EC 4.2.1.1 (carbonic anhydrase) inhibitor and a prodrug. It is a prostaglandins Falpha, a triol and an isopropyl ester. It derives from a latanoprost free acid.
The molecule <smiles>[H+].[C@@H]([C@@H](C(=O)[O-])O)(C(=O)[O-])O</smiles> is a 3-carboxy-2,3-dihydroxypropanoate. It is a conjugate base of a meso-tartaric acid. It is a conjugate acid of a meso-tartrate(2-).
The molecule <smiles>Oc1ccc(\C=C2\C=C(OC2=O)c2ccc(O)c(O)c2)cc1O</smiles> is A butenolide that is furan-2(3H)-one substituted by a 3,4-dihydroxybenzylidene group at position 3 and a 3,4-dihydroxyphenyl group at position 5. It has been isolated from the roots of Scorzonera judaica. It has the role of plant metabolite. It is also related to or classified as catechols . It is also related to or classified as butenolide .
The molecule <smiles>C1=CC(=C(C=C1CCN)[N+](=O)[O-])O</smiles> is tyramine substituted at position 3 by a nitro group. It is a member of tyramines and a member of 2-nitrophenols. It derives from a tyramine. It is a tautomer of a 3-nitrotyramine zwitterion.
The molecule <smiles>COC(=O)CSC1=C(C=C(C(=C1)N=C2N3CCCCN3C(=O)S2)F)Cl</smiles> is a methyl ester resulting from the formal condensation of the carboxy group of fluthiacet with methanol. A proherbicide for fluthiacet, it is used for the control of broad-leaved weeds in crops such as maize and soya. It has a role as an agrochemical, an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor and a proherbicide. It is an organic sulfide, a methyl ester, a member of monochlorobenzenes, a member of monofluorobenzenes and a thiadiazolopyridazine. It derives from a fluthiacet.
The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COS([O-])(=O)=O</smiles> is conjugate base of cortisol 21-sulfate arising from deprotonation of the sulfate OH; major species at pH 7.3. It is also related to or classified as steroid sulfate oxoanion.
The molecule <smiles>C[C@@H]1C(=O)C[C@@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O</smiles> is a GDP-sugar having 4-dehydro-3,6-dideoxy-alpha-D-mannose as the sugar fragment. It derives from a GDP-alpha-D-mannose. It is a conjugate acid of a GDP-4-dehydro-3,6-dideoxy-alpha-D-mannose(2-).
The molecule <smiles>Oc1ccc(\C=C2/CC(OC2=O)c2ccc(O)c(O)c2)cc1O</smiles> is A butan-4-olide that is dihydrofuran-2(3H)-one substituted by a 3,4-dihydroxybenzylidene group at position 3 and a 3,4-dihydroxyphenyl group at position 5. It has been isolated from the roots of Scorzonera judaica. It has the role of plant metabolite.  It is also related to or classified as catechols . It is also related to or classified as butan-4-olide.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@]23[C@]4([C@@](C2)([C@@]5(O[C@]4(O[C@]3(C5)C)[H])O)[H])COC(C6=CC=C(C=C6)O)=O</smiles> is A monoterpene glycoside with formula C23H28O12, isolated from several species of Paeoniae. It has the role of plant metabolite. It is also related to or classified as beta-D-glucoside .  It is also related to or classified as lactol .   It is also related to or classified as 4-hydroxybenzoate ester . It is also related to or classified as bridged compound, cyclic acetal, monoterpene glycoside.
The molecule <smiles>C1C(CNC1C(=O)[O-])O</smiles> is the alpha-amino-acid anion formed by loss of a proton from the carboxy group of 4-hydroxyproline. It is a conjugate base of a 4-hydroxyproline.
The molecule <smiles>C[N+]1(CCCC1)CCCCC[N+]2(CCCC2)C</smiles> is a dication whose structure comprises a pentane backbone linking two 1-methylpyrrolidinium groups; a nicotinic antagonist used as a ganglionic blocking agent in hypertension. It contains a pyrrolidinium ion.
The molecule <smiles>CCCCCC(N)C(O)=O</smiles> is an alpha-amino acid that is heptanoic acid in which one of the hydrogens at position 2 is replaced by an amino group. It is also related to or classified as non-proteinogenic alpha-amino acid.
The molecule <smiles>C(C(CO)(CO)N)O.OP(=O)(O)O</smiles> is a phosphate salt resulting from the reaction of equimolar amounts of tris and phosphoric acid. It has a role as a buffer. It contains a member of Htris.
The molecule <smiles>CCCCC</smiles> is a straight chain alkane consisting of 5 carbon atoms. It has a role as a non-polar solvent and a refrigerant. It is a volatile organic compound and an alkane.
The molecule <smiles>C/C=C/1\\[C@@H](C(=CO[C@H]1O)C(=O)OC)CC(=O)OCCC2=CC(=C(C=C2)O)O</smiles> is a secoiridoid that is the methyl ester of 3,4-dihydro-2H-pyran-5-carboxylic acid which is substituted at positions 2, 3, and 4 by hydroxy, ethylidene, and carboxymethyl groups, respectively and in which the carboxylic acid moiety of the carboxymethyl substituent has been converted to the corresponding 3,4-dihydroxyphenethyl ester (the 2R,3E,4S stereoisomer). The most important phenolic compound present in olive cultivars. It has a role as a neuroprotective agent, a TRPA1 channel agonist, a mTOR inhibitor, an anti-inflammatory agent, an antioxidant and a plant metabolite. It is a methyl ester, a diester, a member of catechols, a member of pyrans, a lactol and a secoiridoid. It derives from an oleuropein.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2ccc(\C=C\c3cccc(O)c3C(O)=O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A monohydroxybenzoic acid that is benzoic acid substituted by a hydroxy group at position 6 and a 2-phenylethenyl group at position 2 which in turn is attached to a beta-D-glucopyranosyloxy group at position 4. It has been isolated from the roots of Scorzonera judaica. It has the role of metabolite. It has the role of plant metabolite. It is also related to or classified as beta-D-glucoside . It is also related to or classified as monohydroxybenzoic acid, monosaccharide derivative.
The molecule <smiles>C1([C@@]2(C[C@@]3([C@](C1)(O[C@@](O3)([C@@H]2COC(C=4C=CC=CC4)=O)[H])C)O)[H])=O</smiles> is A terpenoid with formula C17H18O6, isolated from several species of Paeoniae. It has the role of neuromuscular agent. It has the role of plant metabolite.     It is also related to or classified as lactol . It is also related to or classified as monoterpenoid, bridged compound, benzoate ester, alicyclic ketone, cyclic acetal.
The molecule <smiles>COC1=C(C=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@@H]3CCC4=C(O3)C=C(C=C4)O)O</smiles> is a flavan glycoside that is (2S)-flavan substituted by a methoxy group at position 4', hydroxy groups at positions 7 and 5' and a beta-D-glucopyranosyloxy group at position 3 respectively. It has a role as a plant metabolite. It is a hydroxyflavan, a methoxyflavan, a beta-D-glucoside, a monosaccharide derivative and a flavan glycoside. It derives from a (2S)-flavan.
The molecule <smiles>CCC/C=C/C(=O)O</smiles> is the (E)-stereoisomer of hexenoic acid. It has a role as a metabolite. It is a conjugate acid of a (2E)-hexenoate.
The molecule <smiles>CCC(CC)O</smiles> is a secondary alcohol that is pentane substituted at position 3 by a hydroxy group. It has a role as a pheromone and a biomarker. It is a secondary alcohol and a pentanol. It derives from a hydride of a pentane.
The molecule <smiles>C=CC/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is an alkenylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose having a 4-[(sulfooxy)imino]but-1-en-4-yl group attached to the anomeric sulfur. It is a conjugate acid of a sinigrin(1-).
The molecule <smiles>Cc1ncc(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(CO)c1O</smiles> is 5'-O-beta-D-glucosylpyridoxine. Its functional parent is pyridoxine. It is also related to or classified as beta-D-glucoside . It is also related to or classified as vitamin B6.
The molecule <smiles>COc1cc(cc(O)c1O)C(=O)Cc1cccc(O)c1C(O)=O</smiles> is A monohydroxybenzoic acid that is benzoic acid substituted by a hydroxy group at position 2 and a 2-(3,4-dihydroxy-5-methoxyphenyl)-2-oxoethyl group at position 6. It has been isolated from the roots of Scorzonera judaica. It has the role of plant metabolite. It is also related to or classified as guaiacols .  It is also related to or classified as catechols . It is also related to or classified as monohydroxybenzoic acid, aromatic ketone.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C</smiles> is a 2-acetyl-1-alkyl-sn-glycero-3-phosphocholine betaine which has hexadecyl as the alkyl group. PAF is a potent phospholipid activator and mediator of many leukocyte functions, including platelet aggregation, inflammation, and anaphylaxis. It has a role as a beta-adrenergic antagonist, an antihypertensive agent, a bronchoconstrictor agent, a hematologic agent and a vasodilator agent.