mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)O)C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)N</smiles> is a linear 27-membered polypeptide comprising the sequence Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Glu-Asn-Pro-Val-Val-Ala-Phe-Phe-Lys-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro. Corresponds to the sequence of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with the histidyl residue at position 88 replaced by alanyl [MBP83-99(A(88))] and with an (L-lysylglycyl)5 [(KG5)] linker attached to the glutamine(83) (E(83)) residue.
The molecule <smiles>C1CN(CC2=CC=CC=C21)C(=O)[C@H]3[C@@H]([C@H]4CN5C(=O)C=CC=C5[C@@H]3N4)CO</smiles> is LSM-14406. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[95Mo]</smiles> is the stable isotope of molybdenum with relative atomic mass 94.905842, 15.9 atom percent natural abundance and nuclear spin 5/2.
The molecule <smiles>CCCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C.Cl</smiles> is a racemate composed of equimolar amounts of dextrobupivacaine hydrochloride and levobupivacaine hydrochloride. The monohydrate form is commonly used as a local anaesthetic. It has a role as an adrenergic antagonist, an amphiphile, an EC 3.1.1.8 (cholinesterase) inhibitor, an EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor and a local anaesthetic. It contains a levobupivacaine hydrochloride (anhydrous), a dextrobupivacaine hydrochloride (anhydrous) and a bupivacaine(1+).
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)O)O)O)O</smiles> is a glucotriose consisting of a beta-D-glucopyranose residue and two alpha-D-glucopyranose residues joined in sequence by (1->4) and (1->1) glycosidic bonds. It is a glucotriose and a glycosyl glycoside derivative.
The molecule <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)C(=O)COC)[C@H](C)CO</smiles> is N-[[(4S,5R)-8-(4-cyanophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide. It is also related to or classified as nitrile . It is also related to or classified as benzenes.
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)[NH+](C)C)O)CC=O)C)\\C)CO</smiles> is an organic cation that is the conjugate acid of 5-O-mycaminosyltylonolide, 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 5-O-mycaminosyltylonolide.
The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCC(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)O</smiles> is a multi-methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxypristanic acid. It is a hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA, a multi-methyl-branched fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a pristanoyl-CoA.
The molecule <smiles>OCC1(O)O[C@@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is the furanose form of L-tagatose 6-phosphate. It is a conjugate acid of L-tagatofuranose 6-phosphate(2-). It is also related to or classified as L-tagatose 6-phosphate .
The molecule <smiles>C(=O)(O)[C@H](N)C(C)CO</smiles> is A D-valine derivative that is D-valine which carries a hydroxy group at position 4. It is also related to or classified as non-proteinogenic amino acid, D-valine derivative.
The molecule <smiles>N[C@@H](CCCCn1cc[n+](CCCC[C@H](N)C(O)=O)c1)C(O)=O</smiles> is an imidazolium ion formed via cyclo-dimerisation of L-lysine and glyoxal. It has the role of epitope. It is also related to or classified as L-lysine derivative, imidazolium ion, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>CCN1CCCC2=CC3=C(C=C21)OC4=CC5=[N+](CCCC5=CC4=C3C6=C(C=CC(=C6)C(=O)O)C(=O)O)CC</smiles> is the para-isomer of ATTO 565 cation. It has a role as a fluorochrome. It is a xanthene dye, a dicarboxylic acid, an organic heteropentacyclic compound and an organic cation.
The molecule <smiles>O([C@H]1[C@@H](O)[C@@H](O[C@H]([C@@H]1O)C)OC[C@H]2O[C@@H](OC3=C(OC=4C(C3=O)=C(O)C=C(OC)C4)C5=CC(O)=C(O)C=C5)[C@H](O)[C@@H](O)[C@H]2O)[C@@H]6O[C@H]([C@H](O)[C@@H](O)[C@H]6O)C</smiles> is Xanthorhamnin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC1=CC(=C(N1CCOC)C)C(=O)CSC2=CC=C(C=C2)NC(=O)C</smiles> is N-[4-[[2-[1-(2-methoxyethyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl]thio]phenyl]acetamide. It is also related to or classified as anilide . It is also related to or classified as acetamides.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)O)O</smiles> is an amino disaccharide consisting of alpha-L-rhamnose having an N-acetyl beta-D-glucosaminyl residue attached at the 2-position. It is an amino disaccharide and a glycosylrhamnose derivative.
The molecule <smiles>B([C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC2=CC=CC=C2)NC(=O)C)(O)O</smiles> is a C-terminal boronic acid petide that is N-acetyl-D-phenylalanyl-L-prolyl-L-arginine in which the C-termnal carboxy group has been replaced by a borono (-B(OH)2) group. A thrombin (Factor IIa) inhibitor, thereby acting as an anticoagulant. It has a role as an EC 3.4.21.5 (thrombin) inhibitor and an anticoagulant. It is a C-terminal boronic acid peptide, a member of acetamides and a member of guanidines. It is a conjugate base of an Ac-(D)Phe-Pro-boroArg-OH(1+).
The molecule <smiles>COc1cc(ccc1O)-c1oc2cc(O)cc(O)c2c(=O)c1O</smiles> is A monomethoxyflavone that is quercetin in which the hydroxy group at position 3' is replaced by a methoxy group. It has the role of metabolite. It has the role of anticoagulant. It has the role of EC 1.14.18.1 (tyrosinase) inhibitor. Its functional parent is quercetin. It is a conjugate acid of isorhamnetin(1-). It is also related to or classified as monomethoxyflavone . It is also related to or classified as tetrahydroxyflavone . It is also related to or classified as 7-hydroxyflavonol .
The molecule <smiles>COC1=C(C=CC(=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)O)OC)O</smiles> is a lignan that is gamma-butyrolactone in which the 3 and 4 positions are substituted by 4-hydroxy-3-methoxybenzyl groups (the 3R,4R-diastereomer). It has a role as a phytoestrogen, a plant metabolite, an angiogenesis inhibitor and an anti-asthmatic agent. It is a polyphenol, a lignan and a gamma-lactone.
The molecule <smiles>C(\[C@H](CCCC(O)=O)O)=C\C=C\C=C\[C@@H](C\C=C/C=C/[C@H](CC)O)O</smiles> is A resolvin that is (6Z,8E,10E,14Z,16E)-icosa-6,8,10,14,16-pentaenoic acid which is substituted at positions 5, 12 and 18 by hydroxy groups (the 5S,12R,18S stereoisomer). It has the role of anti-inflammatory agent. It has the role of human xenobiotic metabolite. It is a conjugate acid of (18S)-resolvin E1(1-).  It is also related to or classified as secondary allylic alcohol . It is also related to or classified as resolvin, hydroxy polyunsaturated fatty acid, triol.
The molecule <smiles>Cn1cnc2n(cnc2c1=N)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is A methyladenosine carrying a methyl substituent at position 1. It has the role of human metabolite. Its functional parent is adenosine. It is also related to or classified as methyladenosine.
The molecule <smiles>C(CCCS)CCO[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[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)N</smiles> is a linear tetrasaccharide derivative consisting of three alpha-D-mannose residues and one beta-D-glucosamine residue, linked sequentially (1->2), (1->6) and (1->4), with the glucosamine residue linked glycosidically to a 6-sulfanylhexyl group. It is a tetrasaccharide derivative and a glycoside.
The molecule <smiles>CCCCC1=C(N=C(NC1=O)NCC)C</smiles> is an aminopyrimidine that is 2-ethylaminopyrimidin-4-one carrying butyl and methyl substituents at positions 5 and 6 respectively. A fungicide first marketed in 1970 and used as a seed treatment for diseaases such as damping-off, it is not licensed for use within the European Union. It has a role as an antifungal agrochemical. It is an aminopyrimidine, a pyrimidone, a secondary amino compound and a pyrimidine fungicide.
The molecule <smiles>C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)C(C)C)C)\\C)OC)(NC(=O)O2)O</smiles> is a polyketide antibiotic that is isolated from Actinosynnema pretiosum and also exhibits antitumour activity. It has a role as an antimicrobial agent, a metabolite and an antineoplastic agent. It is a polyketide, a macrocycle, a lactam, an epoxide, a carboxylic ester, a carbamate ester, an aromatic ether and a member of monochlorobenzenes.
The molecule <smiles>CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC(C)C</smiles> is a triacylglycerol 52:1 in which the acyl groups at positions 1, 2 and 3 are specified as oleoyl, isononadecanoyl and pentadecanoyl respectively. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 52:1.
The molecule <smiles>C([C@@H](C(=O)COP(=O)(O)O)O)O</smiles> is the L-enantiomer of erythrulose 1-phosphate. It derives from a L-erythrulose. It is a conjugate acid of a L-erythrulose 1-phosphate(2-). It is an enantiomer of a D-erythrulose 1-phosphate.
The molecule <smiles>O=C(O)C1=C(O)C=CC=C1CC(O)[C@@H](NC(=O)[C@@H](O)C(O)C(N)CC(=O)O)CC(C)C</smiles> is Amicoumacin B. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C(C(C(C)(C(=O)O)O)C(=O)O)C(O)=O</smiles> is A tricarboxylic acid that is butan-2-ol in which a hydrogen from each of positions 2, 3, and 4 has been replaced by carboxy groups. It is a conjugate acid of 3-hydroxybutane-1,2,3-tricarboxylate.  It is also related to or classified as tertiary alcohol . It is also related to or classified as methylisocitric acid, tricarboxylic acid.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F</smiles> is 1-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(\[C@H](CCCC([O-])=O)O)=C\C=C\C=C\[C@@H](C\C=C/C=C/[C@H](CC)O)O</smiles> is an icosanoid anion that is the conjugate base of (18S)-resolvin E1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as hydroxy fatty acid anion, icosanoid anion, polyunsaturated fatty acid anion.
The molecule <smiles>C/C(=C\\C(=O)[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 pentaanion of trans-3-methylglutaconyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It has a role as a human metabolite. It is a conjugate base of a trans-3-methylglutaconyl-CoA.
The molecule <smiles>C(\S(C[C@@H](C([O-])=O)[NH3+])=O)=C/C</smiles> is S-1-propenyl-L-cysteine sulfoxide zwitterion. It is also related to or classified as L-alpha-amino acid zwitterion .
The molecule <smiles>C[C@@H]1[C@@H](C[C@H]([C@H](O1)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)O)O)CO)O)O)O</smiles> is a branched trisaccharide consisting of D-abequose, D-galactose and D-mannose residues joined via alpha-linkages with mannose at the reducing end. It has a role as an epitope.
The molecule <smiles>O1C(C(C)(C)C)=CC(=C1C)C(=O)NC2=NOC(=C2)C</smiles> is 5-(tert-butyl)-2-methyl-N-(5-methyl-3-isoxazolyl)-3-furamide. Its functional parent is 3-furoic acid. It is also related to or classified as furoic acid.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> is 1-[(4R,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-cyclohexylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCCCC)O)O</smiles> is a ceramide that is the N-stearoyl (octadecanoyl) derivative of 4-hydroxyeicosasphinganine. It is a C20 phytoceramide and a N-stearoyl-sphingoid base.
The molecule <smiles>O(C(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)C(C(C)=C)C#N</smiles> is Type IV cyanolipid 18:3 ester. It is also related to or classified as nitrile . It is also related to or classified as fatty acid ester .
The molecule <smiles>CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](O2)CN(C)C(=O)C3=NC=CN=C3)C)[C@H](C)CO</smiles> is LSM-17628. It is also related to or classified as tertiary carboxamide . It is also related to or classified as pyrazines.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)NC(=O)C)O</smiles> is an amino tetrasaccharide consisting of alpha-D-mannose, beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-alpha-D-glucosamine joined together in sequence by (1->3), (1->4) and (1->4) glycosidic linkages. It derives from a N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-alpha-D-glucosamine.
The molecule <smiles>CCCCCCCCCCC=O</smiles> is A saturated fatty aldehyde formally arising from reduction of the carboxylic acid group of undecanoic acid. It is a component of essential oils from citrus plants like Citrus reticulata. It has the role of volatile oil component. It has the role of antimycobacterial drug. It has the role of plant metabolite. It is also related to or classified as n-alkanal . It is also related to or classified as saturated fatty aldehyde . It is also related to or classified as medium-chain fatty aldehyde .
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)CCC(F)(F)F)[C@H](C)CO</smiles> is 4,4,4-trifluoro-N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-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>[H][C@]12CC[C@@](C)(CC1=CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C(O)=O)C=C</smiles> is isopimaric acid. It is a conjugate acid of isopimarate. It is also related to or classified as diterpenoid . It is also related to or classified as monocarboxylic acid, carbotricyclic compound.
The molecule <smiles>C(C[C@@H](/C=C/C=C\C/C=C\C\C=C/C=C/[C@H](CC)O)O)CC(=O)O</smiles> is A member of the class of resolvins that is (6E,8Z,11Z,14Z,16E)-icosapentaenoic acid carrying two hydroxy substituents at positions 5 and 18 (the 5S,18S stereoisomer). It has the role of anti-inflammatory agent. It has the role of human xenobiotic metabolite. It is a conjugate acid of (18S)-resolvin E2(1-).  It is also related to or classified as secondary allylic alcohol .  It is also related to or classified as diol . It is also related to or classified as resolvin, hydroxy polyunsaturated fatty acid.
The molecule <smiles>C[C@@]12CC3=C([C@](C(=N3)/C=C\\4/[C@H]([C@]([C@@]([N-]4)(C5=C([C@@](C(=N5)CC(=N1)C(=C2CC(=O)[O-])CCC(=O)[O-])(C)CCC(=O)[O-])CC(=O)[O-])C)(C)CC(=O)[O-])CCC(=O)[O-])(C)CC(=O)[O-])CCC(=O)[O-].[Co]</smiles> is a precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt-precorrin-6A; major species at pH 7.3. It is a conjugate base of a cobalt-precorrin-6A.
The molecule <smiles>C1=CC=C(C=C1)[C@@H]2[C@@H](N([C@H]2C#N)C(=O)C3=CC=CC=C3F)CO</smiles> is (2R,3S,4R)-1-[(2-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCC[C@H](/C=C/C=C\\CCCCCCCC(=O)[O-])O</smiles> is a 13-HODE(1-) that is the conjugate base of 13(R)-HODE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an organic molecular entity and a 13-HODE(1-). It is a conjugate base of a 13(R)-HODE. It is an enantiomer of a 13(S)-HODE(1-).
The molecule <smiles>O=C(NC1=C(C=C([N+]([O-])=O)C=C1)C)C</smiles> is N1-(2-methyl-4-nitrophenyl)acetamide. It is also related to or classified as anilide . It is also related to or classified as acetamides.
The molecule <smiles>C(CCCCCCCCCCCCCCCC)CCCCCCCCCCC(O)=O</smiles> is A straight-chain saturated fatty acid that is octacosane in which one of the terminal methyl groups has been oxidised to the corresponding carboxy group. It has the role of plant metabolite. It is a conjugate acid of octacosanoate. It is also related to or classified as ultra-long-chain fatty acid . It is also related to or classified as straight-chain saturated fatty acid.
The molecule <smiles>C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)C3=CC=C(C=C3)F)Br)[C@@H](C)CO</smiles> is N-[[(2R,3S)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-fluoro-N-methylbenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C1=CC(=CC=C1CC(=O)C(=O)[O-])O</smiles> is a 2-oxo monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of 3-(4-hydroxyphenyl)pyruvic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a pyruvate. It is a conjugate base of a (4-hydroxyphenyl)pyruvic acid.
The molecule <smiles>CC(C)=CCc1c(O)c(CC=C(C)C)c2oc3c(O)ccc(O)c3c(=O)c2c1O</smiles> is A member of the class of  xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 5 and 8 and prenyl groups at positions 2 and 4. It has the role of antineoplastic agent. It has the role of plant metabolite. It is also related to or classified as polyphenol, xanthones.
The molecule <smiles>C(CCCCCCCC(C(=O)[O-])=O)CC</smiles> is an oxo fatty acid anion resulting from the deprotonation of the carboxy group of 2-oxododecanoic acid. The major species at pH 7.3. It is also related to or classified as 2-oxo monocarboxylic acid anion . It is also related to or classified as medium-chain fatty acid anion . It is also related to or classified as oxo fatty acid anion.
The molecule <smiles>C(C[C@@H](/C=C/C=C\C/C=C\C\C=C/C=C/[C@H](CC)O)O)CC(=O)[O-]</smiles> is an icosanoid anion that is the conjugate base of (18S)-resolvin E2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as hydroxy fatty acid anion, icosanoid anion, polyunsaturated fatty acid anion.
The molecule <smiles>CC1=CC(=O)OC2=C1C=CC(=C2)OC(=O)CCCCCN3C(=O)C4=CC=CC=C4C3=O</smiles> is 6-(1,3-dioxo-2-isoindolyl)hexanoic acid (4-methyl-2-oxo-1-benzopyran-7-yl) ester. It is also related to or classified as indolyl carboxylic acid.
The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O)O[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It has a role as an Escherichia coli metabolite. It derives from a lipid A (E. coli). It is a conjugate acid of a (Kdo)2-lipid A(6-) (E. coli).
The molecule <smiles>[36S]</smiles> is the stable isotope of sulfur with relative atomic mass 35.9670809. The least abundant (0.02 atom percent) isotope of naturally occurring sulfur. It is also related to or classified as sulfur atom .
The molecule <smiles>C[N+]1=CC(=CC=C1)C(N)=O</smiles> is A pyridinium ion comprising nicotinamide having a methyl group at the 1-position. It is a metabolite of nicotinamide which was initially considered to be biologically inactive but has emerged as an anti-thrombotic and anti-inflammatory agent. It has the role of anti-inflammatory agent. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of plant metabolite. It has the role of human urinary metabolite. It has the role of algal metabolite. Its functional parent is nicotinamide. It is also related to or classified as pyridinium ion.
The molecule <smiles>C[C@@H](CCCCC#C)C(=O)N(C)[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](CC2=CC=C(C=C2)OC)C(=O)N</smiles> is a lipopeptide consisting of a 2-methyloct-7-ynoyl moiety attached to a linear tetrapeptide comprising of N-methyl-L-phenylalanyl, L-alanyl, N-methyl-L-alanyl and Nalpha,O-dimethyl-L-tyrosine units. It is isolated from a Panamanian strain of the marine cyanobacterium Lyngbya majuscula and displays antimalarial activity. It has a role as a metabolite and an antimalarial.
The molecule <smiles>CN(CS([O-])(=O)=O)c1c(C)n(C)n(-c2ccccc2)c1=O</smiles> is an organosulfonate oxoanion resulting from the removal of a proton from the sulfonic acid group of metamizole. It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is N-[(5R,6R,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=CC2=C(C(=O)C=C(C2=O)N)C(=C1O)C(=O)/C(=C/C(C)[C@@H]([C@@H](C)[C@H]([C@H](C)[C@@H]([C@H](C)[C@H]([C@@H](C)/C=C/C=C(\\C)/C(=O)O)O)O)O)O)/C</smiles> is a hydroxy monocarboxylic acid that is an intermediate in the biosynthesis of rifamycin. It has a role as a bacterial metabolite. It is a polyketide, a hydroxy monocarboxylic acid and a hydroxy-1,4-naphthoquinone.
The molecule <smiles>[NH3+][C@@H](CC(=O)NO)C([O-])=O</smiles> is zwitterionic form of beta-L-aspartylhydroxamic acid having an anionic carboxy group and a protonated amino group. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>[H][C@@]12CC[C@]34C(=O)O[C@@](C)(C[C@H](CC(C)C)OC(C)=O)[C@@]3([H])CC[C@@]4(C)C1=CC[C@@]1([H])C(C)(C)[C@H](CC[C@]21C)O[C@@H]1OC[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is stichloroside C1. It has the role of antifungal agent. It is also related to or classified as glycoside . It is also related to or classified as pentacyclic triterpenoid, carbohydrate derivative.
The molecule <smiles>C(CCCCCCC=C(C(=O)O)O)CC</smiles> is A hydroxy monounsaturated fatty acid that is dodec-2-enoic acid in which the hydrogen at position 2 has been replaced by a hydroxy group. A minor tautomer of 2-oxododecanoic acid. It is a conjugate acid of 2-hydroxydodec-2-enoate. It is also related to or classified as 2-hydroxy fatty acid .  It is also related to or classified as enol . It is also related to or classified as medium-chain fatty acid . It is also related to or classified as hydroxy monounsaturated fatty acid.