The molecule <smiles>COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)[O-])O</smiles> is the conjugate base of 3',4',5,7-tetrahydroxy-3-methoxyflavone arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is a conjugate base of a 3',4',5,7-tetrahydroxy-3-methoxyflavone.


The molecule <smiles>CC(C)[C@@H](C(=O)[O-])N(O)O</smiles> is an N,N-dihydroxy-alpha-amino-acid anion resulting from removal of a proton from the carboxylic acid group of N,N-dihydroxy-L-valine. It is a N,N-dihydroxy-alpha-amino-acid anion and a monocarboxylic acid anion. It is a conjugate base of a N,N-dihydroxy-L-valine.


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H](CCCCCCCCCC)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H](CCCCCCCCCC)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an artificial glycosphingolipid composed of the ceramide mimetic C12L (CHEBI:190285) bound to a 6'-sialyl LacNAc [alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-D-GlcNAc] oligosaccharide via a beta-linkage. It has the role of epitope . Its functional parent is N-acetyllactosamine . Its functional parent is N-(1-hydroxydodecan-2-yl)tetracosanamide . It is also related to or classified as artificial glycosphingolipid .


The molecule <smiles>[H]C(=O)[C@@H](N)CCC(O)=O</smiles> <smiles>[H]C(=O)[C@@H](N)CCC(O)=O</smiles> is A 5-oxo monocarboxylic acid that is 5-oxopentanoic acid substituted by an amino group at position 4 (the 4S-stereoisomer). It has the role of Escherichia coli metabolite . Its functional parent is valeric acid . It is a conjugate acid of (S)-4-amino-5-oxopentanoate . It is also related to or classified as glutamic semialdehyde , gamma-amino acid , 5-oxo monocarboxylic acid .


The molecule <smiles>O=c1c(cc(cn1-c1ccccc1)-c1ccccn1)-c1ccccc1C#N</smiles> <smiles>O=c1c(cc(cn1-c1ccccc1)-c1ccccn1)-c1ccccc1C#N</smiles> is A member of the class of bipyridines that is 2,3'-bipyridin-6'-one substituted at positions 1' and 5' by phenyl and 2-cyanophenyl groups respectively. Used as an adjunctive therapy for the treatment of partial-onset seizures in patients with epilepsy. It has the role of anticonvulsant . It has the role of AMPA receptor antagonist . Its functional parent is benzonitrile . It is also related to or classified as nitrile  . It is also related to or classified as pyridone , bipyridines .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=O</smiles> is A very long-chain hydroxy fatty acid composed of lignoceric acid having a 2-hydroxy substituent. Its functional parent is tetracosanoic acid . It is a conjugate acid of 2-hydroxytetracosanoate . It is also related to or classified as 2-hydroxy fatty acid  . It is also related to or classified as very long-chain fatty acid  . It is also related to or classified as straight-chain fatty acid .


The molecule <smiles>[H][C@@]12O[C@H](CO)[C@@H](O)[C@H](O)[C@@]1([H])OCc1c(O2)c(C)c2O[C@@H](C[C@@H](O)c2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(OC)cc1</smiles> <smiles>[H][C@@]12O[C@H](CO)[C@@H](O)[C@H](O)[C@@]1([H])OCc1c(O2)c(C)c2O[C@@H](C[C@@H](O)c2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(OC)cc1</smiles> is an organic heterotetracyclic compound that is (2R,3S,4S,4aR,8R,10S,13aS)-3,4,8-trihydroxy-2-(hydroxymethyl)-10-(4-methoxyphenyl)-12-methyl-3,4,4a,9,10,13a-hexahydro-2H,6H,8H-pyrano[3',2':2,3][1,4]dioxepino[6,5-g]chromen-7-ol substituted at position 7 by a beta-D-glucosyl group. A natural product found in Abacopteris penangiana. It has the role of metabolite . Its functional parent is (2S)-flavan-4-ol . Its functional parent is beta-D-glucose . It is also related to or classified as glycoside  . It is also related to or classified as polycyclic ether , organic heterotetracyclic compound , monosaccharide derivative .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O</smiles> is a 3beta-hydroxy steroid that is beta-hydroxyandrost-5-ene carrying two additional hydroxy groups at positions 7alpha and 17beta. It is a triol, a 17beta-hydroxy steroid, a 7alpha-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid.


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)C2=CC=CC=C2I)NC(=O)[C@H](CC(=O)O)NC(=O)C</smiles> is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 2-iodobenzoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a polypeptide and a lipopeptide.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)CC3CC3</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)CC3CC3</smiles> is N-[(3S,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H](O)[C@@H](C)O</smiles> <smiles>C[C@@H](O)[C@@H](C)O</smiles> is the (R,R) diastereoisomer of butane-2,3-diol. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as butane-2,3-diol  .


The molecule <smiles>C[Se]C[C@H](N)C(O)=O</smiles> <smiles>C[Se]C[C@H](N)C(O)=O</smiles> is an L-alpha-amino acid compound having methylselanylmethyl as the side-chain. It has the role of antineoplastic agent . It is a conjugate acid of Se-methyl-L-selenocysteinate .   It is also related to or classified as Se-methylselenocysteine  . It is also related to or classified as non-proteinogenic L-alpha-amino acid , L-selenocysteine derivative .


The molecule <smiles>C1C(=NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)O</smiles> is a pteroic acid derivative arising from formal hydrogenation of the 7,8-double bond of pteroic acid. It derives from a pteroic acid. It is a conjugate acid of a 7,8-dihydropteroate.


The molecule <smiles>[H][C@@]12O[C@](O)([C@H](C)[C@@H]1OC(C)=O)[C@]1(C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@]1([H])[C@@H](OC(C)=O)C(=C)[C@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C2(C)C)OC(C)=O</smiles> <smiles>[H][C@@]12O[C@](O)([C@H](C)[C@@H]1OC(C)=O)[C@]1(C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@]1([H])[C@@H](OC(C)=O)C(=C)[C@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C2(C)C)OC(C)=O</smiles> is Esulatin H, (rel)-. It has the role of metabolite . It is also related to or classified as oxolanes .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#21-CoA; major species at pH 7.3. It is a conjugate base of an oscr#21-CoA.


The molecule <smiles>C1[C@@H]([C@H]([C@@H]([C@H]([C@H]1N[C@H]2C=C([C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO</smiles> is a member of the class of validamycins that is (1R,2S,3S,4S,6R)-4-amino-6-(hydroxymethyl)cyclohexane-1,2,3-triol in which the hydroxy group at position 1 has been converted to its beta-D-glucoside and in which one of the hydrogens attached to the nitrogen is replaced by a (1R,4R,5R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl group. It is the major validamycin produced by Streptomyces hygroscopicus. It has a role as an EC 2.4.1.231 [alpha,alpha-trehalose phosphorylase (configuration-retaining)] inhibitor, an EC 2.4.1.64 (alpha,alpha-trehalose phosphorylase) inhibitor, an EC 3.2.1.28 (alpha,alpha-trehalase) inhibitor and an antifungal agrochemical. It is a member of validamycins, a secondary amino compound, a polyol and an antibiotic fungicide. It is a conjugate base of a validamycin A(1+).


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCNC1=CC=C(C2=NON=C12)[N+](=O)[O-]</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine(1+) in which the acyl groups at C-1 and C-2 are hexadecanoyl and 6-[(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino]hexanoyl respectively. It has a role as a fluorescent probe.


The molecule <smiles>C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)CO)O)C)O)O)O</smiles> is a diterpenoid with the structure of tigliane hydroxylated at C-4, -9, -12(beta), -13 and -20, with an oxo group at C-3 and unsaturation at the 1- and 6-positions. It is a tetracyclic diterpenoid, an enone, a cyclic ketone, a tertiary alcohol and a tertiary alpha-hydroxy ketone. It derives from a hydride of a tigliane.


The molecule <smiles>C1=CC2=C(C=C1Cl)N=C(NC2=O)/C(=C(/C3=C(C=C(C=C3)Cl)Cl)\\O)/C#N</smiles> is a member of the class of quinazolines that functions as a ATPase motor cytoplasmic dynein inhibitor. It has a role as an ATPase motor cytoplasmic dynein inhibitor. It is an enone, a dichlorobenzene, a nitrile and a member of quinazolines.


The molecule <smiles>[H]C12CC\C(C)=C\CC\C(C)=C\CC1(C)CC=C2C(C)CC\C=C(/C)CCC=C(C)C</smiles> <smiles>[H]C12CC\C(C)=C\CC\C(C)=C\CC1(C)CC=C2C(C)CC\C=C(/C)CCC=C(C)C</smiles> is A triterpene produced by Talaromyces verruculosus talaropentaene synthase from all-trans-hexaprenyl diphosphate. It has the role of fungal metabolite . It is also related to or classified as triterpene  . It is also related to or classified as polycyclic olefin , carbobicyclic compound .


The molecule <smiles>C[NH2+]CCOP([O-])([O-])=O</smiles> <smiles>C[NH2+]CCOP([O-])([O-])=O</smiles> is conjugate base of N-methylethanolamine phosphate having an anionic phosphate group and a protonated amino group; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>COC(=O)C(Cc1ccc2nc(Oc3ccccc3)ccc2c1)NC(=O)OC(C)(C)C</smiles> <smiles>COC(=O)C(Cc1ccc2nc(Oc3ccccc3)ccc2c1)NC(=O)OC(C)(C)C</smiles> is methyl N-(tert-butoxycarbonyl)-3-(2-phenoxy-6-quinolyl)alaninate. Its functional parent is tert-butanol . It is also related to or classified as carbamate ester , quinolines .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)OP(=O)([O-])[O-]</smiles> is a D-glucopyranose 6-phosphate(2-) obtaned by deprotonation of the phosphate OH groups of alpha-D-glucose 6-phosphate; major species at pH 7.3. It has a role as a fundamental metabolite. It is a conjugate base of an alpha-D-glucose 6-phosphate.


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


The molecule <smiles>COc1cc(cc(OC)c1O)[C@H]1O[C@@H]([C@@H](CO)[C@@H]1CO)c1cc(OC)c(O)c(OC)c1</smiles> <smiles>COc1cc(cc(OC)c1O)[C@H]1O[C@@H]([C@@H](CO)[C@@H]1CO)c1cc(OC)c(O)c(OC)c1</smiles> is (-)-(7S,7'S,8R,8'R)-4,4'-dihydroxy-3,3',5,5'-tetramethoxy-7,7'-epoxylignan-9,9'-diol. It has the role of metabolite . It is also related to or classified as lignan  .


The molecule <smiles>Cl[Sb](Cl)Cl</smiles> is an inorganic chloride salt with formula SbCl3. It is used as a reagent for detecting vitamin A and related carotenoids, reacting with the carotenoid to form a blue complex that can be measured by colorimetry (the Carr-Price test). Solutions of antimony trichloride were formerly used for dissolving and removing horn stubs from calves and goats. It has a role as a Lewis acid, an apoptosis inducer and a colorimetric reagent. It is an antimony molecular entity and an inorganic chloride. It derives from a hydride of a stibane.


The molecule <smiles>CC(=O)C(C)(C(=O)O)O</smiles> is a derivative of butyric acid having methyl, hydroxy and oxo substituents at the 2-, 2- and 3-positions respectively. It has a role as a mouse metabolite. It is a 3-oxo monocarboxylic acid, a 2-hydroxy monocarboxylic acid and a tertiary alpha-hydroxy ketone. It derives from a butyric acid. It is a conjugate acid of a 2-acetyllactate.


The molecule <smiles>CC(=CCC1(C2=C(C=C(C1=O)O)OC3=C(C2=O)C(=CC(=C3C(C)(C)C=C)O)O)CC=C(C)C)C</smiles> is a member of the class of xanthones that is 1H-xanthene-2,9-dione substituted by hydroxy groups at positions 3, 6 and 8, a 2-methylbut-3-en-2-yl group at position 5 and two prenyl groups at position 1. IT has been isolated from Hypericum erectum and Hypericum sampsonii. It has a role as a plant metabolite. It is a member of xanthones and a polyphenol.


The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)[O-])[NH3+]</smiles> is a peptide cation obtained by deprotonation of the carboxy terminus and protonation of the side-chain guanidino group and the amino terminus of Phe-Arg; major species at pH 7.3. It is a conjugate acid of a Phe-Arg.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine O-36:0 in which the alkyl and acyl groups specified at positions 1 and 2 are hexadecyl and eicosanoyl respectively. It is a phosphatidylcholine O-36:0 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an icosanoic acid.


The molecule <smiles>COc1cc(ccc1O)[C@H]1[C@H](C)[C@H](C)Cc2cc(OC)c(O)c(OC)c12</smiles> <smiles>COc1cc(ccc1O)[C@H]1[C@H](C)[C@H](C)Cc2cc(OC)c(O)c(OC)c12</smiles> is (-)-(7'R,8R,8'R)-4,4'-dihydroxy-3,3',5-trimethoxy-2,7'-cyclolignan. It has the role of metabolite . It is also related to or classified as lignan  .


The molecule <smiles>COC1=CC=C(C=C1)SCCC2=CC=NC=C2.Cl</smiles> is a hydrochloride obtained by combining the free base of GS4012 with one molar equivalent of hydrochloric acid. It has a role as a VEGF activator. It is a hydrochloride and a pyridinium salt. It contains a GS4012 free base(1+).


The molecule <smiles>C1=CC(=CC=C1C=CC(=O)OC(CC(=O)O)C(=O)O)O</smiles> is a carboxylic ester obtained by formal condensation of the carboxy group of 4-coumaric acid with the hydroxy group of malic acid. It has a role as a human urinary metabolite. It is a dicarboxylic acid, a carboxylic ester and a member of phenols. It derives from a 4-coumaric acid and a malic acid.


The molecule <smiles>C/C=C/C1=CC2=C(C3=C(C(=C(C(=C3CO2)C=O)OC)O)O)C(=O)O1</smiles> is an organic heterotricyclic compound that is 1H,6H-pyrano[4,3-c]isochromene-7-carbaldehyde substituted by hydroxy groups at positions 9 and 10, methoxy group at position 8, oxo group at position 1 and a propenyl group at position 3. It is isolated from the fermented mushroom Cyathus stercoreus and exhibits radical scavenging activities. It has a role as a radical scavenger and a fungal metabolite. It is a polyketide, a polyphenol, a delta-lactone, a cyclic ether, an aromatic ether, an arenecarbaldehyde and an organic heterotricyclic compound.


The molecule <smiles>C1=CC(=C(C#N)C#N)C=CC1=C(C#N)C#N</smiles> is a quinodimethane that is p-quinodimethane in which the methylidene hydrogens are replaced by cyano groups. It is an alicyclic compound, a nitrile and a quinodimethane. It derives from a p-quinodimethane.


The molecule <smiles>COc1cc(ccc1O)[C@H]1[C@H](C)[C@H](C)Cc2cc(OC)c(O)cc12</smiles> <smiles>COc1cc(ccc1O)[C@H]1[C@H](C)[C@H](C)Cc2cc(OC)c(O)cc12</smiles> is (-)-isoguaiacin. It has the role of metabolite . It is also related to or classified as lignan  .


The molecule <smiles>O=c1[cH-]c(=O)[n-]c(=O)[nH]1</smiles> <smiles>O=c1[cH-]c(=O)[n-]c(=O)[nH]1</smiles> is dianion of barbituric acid arising from deprotonation at the N-1 and C-5 positions. It is also related to or classified as organic anion .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C=C/C(=O)CCCC(O)=O</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C=C/C(=O)CCCC(O)=O</smiles> is an oxoicosatetraenoic acid having a 5-oxo group; and (6E)-, (8Z), (11Z)- and (14Z)-double bonds. It has the role of immunomodulator . It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is icosa-6,8,11,14-tetraenoic acid . It is a conjugate acid of 5-oxo-ETE(1-) . It is also related to or classified as oxoicosatetraenoic acid .


The molecule <smiles>C1CSCC2=C1N=C(NC2=O)C3=CC=C(C=C3)C(F)(F)F</smiles> is a thiopyranopyrimidine in which a 7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidine skeleton is substituted at C-4 by a hydroxy group and at C-2 by a para-(trifluoromethyl)phenyl group. It has a role as a tankyrase inhibitor. It is a thiopyranopyrimidine and a member of (trifluoromethyl)benzenes.


The molecule <smiles>C[C@H](CCCCCCCCCCCC[C@H](CC(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is (16R)-16-hydroxymargaric acid ((16R)-16-hydroxyheptadecanoic acid) in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a (16R)-16-hydroxymargaric acid.


The molecule <smiles>CC1=NC(SC1=CCOP([O-])([O-])=O)C([O-])=O</smiles> <smiles>CC1=NC(SC1=CCOP([O-])([O-])=O)C([O-])=O</smiles> is trianion of 2-carboxy-4-methyl-5-[(2-phosphonooxy)ethylidene]-2,5-dihydrothiazole arising from deprotonation of carboxylic acid and phosphate functions. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC\C=C/C[C@H]1[C@H](CCC1=O)CC(O)=O</smiles> <smiles>CC\C=C/C[C@H]1[C@H](CCC1=O)CC(O)=O</smiles> is an oxylipin that is [(1S)-3-oxocyclopentyl]acetic acid substituted by a (2Z)-pent-2-en-1-yl group at position 2 on the cyclopentanone ring. It has the role of jasmonates . It has the role of plant metabolite . It is a conjugate acid of (+)-7-isojasmonate . It is also related to or classified as oxo carboxylic acid , oxylipin .


The molecule <smiles>CC1=CC2=C3C(=C1C)C(CCN3C4C(=O)NC(=O)N=C4N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)(C)C</smiles> is a flavin mononucleotide obtained by prenylation of the N-10 position of FMNH2 followed by cyclisation. An essential cofactor for the decarboxylase enzymes UbiD and Fdc1. It has a role as a cofactor and an Escherichia coli metabolite. It is an organic heterotetracyclic compound and a flavin mononucleotide. It derives from a FMNH2 and a D-ribitol 5-phosphate. It is a conjugate acid of a prenyl-FMNH2(2-).


The molecule <smiles>COC(=O)c1cc2cc3cc4cc(CC(O)=O)c(C(=O)\C=C(/O)c5ccccc5O)c(OC)c4c(OC)c3c(O)c2c(=O)o1</smiles> <smiles>COC(=O)c1cc2cc3cc4cc(CC(O)=O)c(C(=O)\C=C(/O)c5ccccc5O)c(OC)c4c(OC)c3c(O)c2c(=O)o1</smiles> is thermorubin A. It is also related to or classified as methyl ester  .  It is also related to or classified as naphthoisochromene  . It is also related to or classified as dicarboxylic acid monoester .


The molecule <smiles>O=C1C=2O[C@](C=3C=CC(=CC3C2C(=O)C=4C1=C(O)C=C(O)C4)CO)(CO)C</smiles> <smiles>O=C1C=2O[C@](C=3C=CC(=CC3C2C(=O)C=4C1=C(O)C=C(O)C4)CO)(CO)C</smiles> is Naphthgeranine F. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>COC(=O)C(Cc1ccc2nc(Oc3ccccc3)ccc2c1)NC(=O)c1c(Cl)cccc1Cl</smiles> <smiles>COC(=O)C(Cc1ccc2nc(Oc3ccccc3)ccc2c1)NC(=O)c1c(Cl)cccc1Cl</smiles> is A non-proteinogenic amino acid derivative that is the methyl ester of N-(2,6-dichlorobenzoyl)-3-(2-phenoxy-6-quinolyl)alanine. Its functional parent is N-(2,6-dichlorobenzoyl)-3-(2-phenoxy-6-quinolyl)alanine . It is also related to or classified as dichlorobenzene  . It is also related to or classified as quinolines , aromatic ether , non-proteinogenic amino acid derivative .


The molecule <smiles>CC/C=C\\CC1C(O1)C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-]</smiles> is an EpETE(1-) that is the conjugate base of (5Z,8Z,11Z,17Z)-14,15-epoxyicosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from an all-cis-5,8,11,14,17-icosapentaenoate. It is a conjugate base of a (5Z,8Z,11Z,17Z)-14,15-epoxyicosatetraenoic acid.


The molecule <smiles>COc1cc(ccc1O)[C@@H]1[C@@H](C)[C@H](C)Cc2cc(OC)c(O)cc12</smiles> <smiles>COc1cc(ccc1O)[C@@H]1[C@@H](C)[C@H](C)Cc2cc(OC)c(O)cc12</smiles> is (+)-guaiacin. It has the role of metabolite . It is also related to or classified as lignan  .


The molecule <smiles>CCC/C=C/C/C=C/C=C/CCCCCCCC(=O)O</smiles> is any octadecatrienoic acid with three double bonds at positions 9, 11 and 14 It is a conjugate acid of a 9,11,14-octadecatrienoate.


The molecule <smiles>C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)O)O)(C(=O)C)O)[NH3+])O</smiles> is an anthracyline cation that is the conjugate acid of carminomycin, obtained by protonation of the amino group. It is a conjugate acid of a carminomycin.


The molecule <smiles>CC(C)CCCCCCCCCCCCCCCCCCCCCO</smiles> is a very long-chain primary fatty alcohol that is tricosan-1-ol substituted by a methyl group at position 22. It derives from a tricosan-1-ol. It derives from a hydride of a tricosane.


The molecule <smiles>COc1cc(ccc1O)C(C(C)C(C)COC(C)=O)c1ccc(O)c(OC)c1</smiles> <smiles>COc1cc(ccc1O)C(C(C)C(C)COC(C)=O)c1ccc(O)c(OC)c1</smiles> is henricine B. It has the role of metabolite . It is also related to or classified as diarylmethane .


The molecule <smiles>[H][C@@]12CC[C@H](C)[C@]1([H])[C@@]1([H])[C@H](CC[C@@]21C)C(C)=C</smiles> <smiles>[H][C@@]12CC[C@H](C)[C@]1([H])[C@@]1([H])[C@H](CC[C@@]21C)C(C)=C</smiles> is A carbotricyclic compound that is decahydrocyclobuta[1,2-a:3,4-a']dicyclopentene substituted by prop-1-en-2-yl, methyl and methyl groups at positions 1, 3a and 6, respectively (the 1S,3aS,3bR,6S,6aS,6bS-stereoisomer). It is a sesquiterpene initially isolated from the tropical marine sponge Cymbastela hooperi. It has the role of animal metabolite . It has the role of marine metabolite . It has the role of plant metabolite . It is also related to or classified as sesquiterpene  . It is also related to or classified as carbotricyclic compound .


The molecule <smiles>CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3.Cl</smiles> is a hydrochloride salt consisting of equimolar amounts of cyclizine and hydrogen chloride. It has a role as a H1-receptor antagonist, a central nervous system depressant, a cholinergic antagonist and an antiemetic. It contains a cyclizine.


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])([O-])=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])([O-])=O</smiles> is dianion of decaprenol phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@H](C)C(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@H](C)C(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> is A cholestanoid that is lathosterone bearing an alpha-methyl substituent at position 4. It is also related to or classified as 3-oxo Delta(7)-steroid .


The molecule <smiles>CN(C)CCC1=CNC2=C1C=C(C=C2)CN3C=NC=N3</smiles> is a member of tryptamines. It has a role as a serotonergic agonist, a vasoconstrictor agent and an anti-inflammatory drug. It derives from a N,N-dimethyltryptamine.


The molecule <smiles>C(CS(=O)(=O)[O-])N</smiles> is a 1,1-diunsubstituted alkanesulfonate that is ethanesulfonate substituted by an amino group at position 2. It has a role as a human metabolite and a mouse metabolite. It is a conjugate base of a taurine.


The molecule <smiles>CC1=C(C(=C([C@@](C1=O)(C)C/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)C)C(=O)O)O</smiles> is a sesterterpenoid that is 4-oxocyclohexa-1,5-diene-1-carboxylic acid carrying three additional methyl substituents at positions 2, 3 and 5 as well as farnsyl and hydroxy substituents at positions 3 and 6 respectively. An intermediate in the biosynthesis of terretonin. It has a role as an Aspergillus metabolite. It is a sesterterpenoid, a cyclic terpene ketone, an enol, an enone, a 3-hydroxy monocarboxylic acid, a 5-oxo monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a (3R)-farnesyl-2,3,5-trimethyl-6-oxido-4-oxocyclohexa-1,5-diene-1-carboxylate.


The molecule <smiles>[H]C(=O)CCC[N+](C)(C)C</smiles> <smiles>[H]C(=O)CCC[N+](C)(C)C</smiles> is 4-trimethylammoniobutanal. It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as butanals .


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]2OCC(CO)O)CO)O)O)O)O)O)O</smiles> is a glycosylglycerol that is 1-O-(alpha-D-glucosyl)glycerol in which the hydroxy group at position 2 of the glucose ring has been converted to the corresponding alpha-D-galactopyranoside. It derives from a 1-O-(alpha-D-glucosyl)glycerol.


The molecule <smiles>CCCl</smiles> is the simplest and least toxic member of the class of chloroethanes, that is ethane in which a single hydrogen is substituted by a chlorine. A colourless gas at room temperature and pressure (boiling point 12℃), it is used as a mild topical anaesthetic to numb the skin prior to ear piercing, skin biopsies, etc., and is also used in the treatment of sports injuries. It was formerly used in the production of tetraethyllead. It has a role as a local anaesthetic, an antipruritic drug and an inhalation anaesthetic.


The molecule <smiles>C(CC(=O)NCC(=O)[O-])[C@@H](C(=O)[O-])[NH3+]</smiles> is a peptide anion that is the conjugate base of gamma-Glu-Gly, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It is a conjugate base of a gamma-Glu-Gly.


The molecule <smiles>COc1cc(C[C@@H](C)[C@H](C)Cc2ccc(O)c(O)c2)ccc1O</smiles> <smiles>COc1cc(C[C@@H](C)[C@H](C)Cc2ccc(O)c(O)c2)ccc1O</smiles> is (+)-(8R,8'R)-3',4,4'-trihydroxy-3-methoxylignan. It has the role of metabolite . It is also related to or classified as lignan  .


The molecule <smiles>CC1=CC(=CC=C1)C(=O)O</smiles> is a methylbenzoic acid carrying a methyl substituent at position 3. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a m-toluate.


The molecule <smiles>CC[C@H]1CCC[C@@H]([C@H](C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC)OC)OC)C)O[C@H]6CC[C@@H]([C@H](O6)C)N(C)C</smiles> is a spinosyn in which the sugar amino and hydroxy groups are globally methylated. One of the two active ingredients of spinosad. It has a role as a pediculicide. It is a spinosyn and a spinosyn insecticide.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acylcarnitine having icosanoyl (arachidoyl) as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine.


The molecule <smiles>CC(=O)OC1=CC=CC=C1C(=O)OC2=C(C=C(C=C2)F)C3=NC4=CC=CC=C4S3</smiles> is a benzoate ester resulting from the formal condensation of the carboxy group of acetylsalicylic acid with the phenolic hydroxy group of 2-(1,3-benzothiazol-2-yl)-4-fluorophenol. The latter is a fluorophore which is to the aspirin moiety via an H2O2-responsive bond. It can be used as probe for imaging H2O2 (overproduction of H2O2 causes oxidative stress and is characteristic of vascular diseases). In contrast to arylboronat-based probes, it shows high specificity for H2O2 over peroxynitrite (which is much more reactive than H2O2, but exists at much lower abundance). It has a role as a pharmaceutical. It is a benzoate ester, a member of benzothiazoles, a member of monofluorobenzenes and a member of salicylates. It derives from an acetylsalicylic acid and a 2-(1,3-benzothiazol-2-yl)-4-fluorophenol.


The molecule <smiles>C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(CCCC(=O)NCCCCCC(=O)O)O</smiles> is an organic phosphonate and derivative of hexanoic acid and cognate transition state analogue of the esterase-like catalytic antibody D2.3. It has a role as an epitope. It is an organic phosphonate, a C-nitro compound and a monocarboxylic acid. It derives from a hexanoic acid.


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)OC</smiles> is a methyluridine that consists of uridine bearing two methyl substituents located at position C-5 on the uracil ring and position O-2' on the ribose ring.


The molecule <smiles>COc1ccc(C[C@@H](C)[C@@H](C)Cc2ccc(O)c(OC)c2)cc1OC</smiles> <smiles>COc1ccc(C[C@@H](C)[C@@H](C)Cc2ccc(O)c(OC)c2)cc1OC</smiles> is A lignan that is 2,3-dimethylbutane substituted by a 4-hydroxy-3-methoxyphenyl group at position 1 and a 3,4-dimethoxyphenyl group at position 4. It has been isolated from the bark of Machilus robusta. It has the role of plant metabolite . It is also related to or classified as guaiacols  . It is also related to or classified as lignan  .


The molecule <smiles>C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)NC(=O)[C@H](CC3CCCCC3)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC4CC4)NC(=O)CN)O</smiles> is a fifteen-membered glycopeptide comprising glycyl, cyclopropylalanyl, alanyl, glycyl, cyclohexylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.


The molecule <smiles>C[C@@H]([C@@H](O)P(=O)(O)[O-])O</smiles> is an organophosphonate oxoanion obtained by deprotonation of one of the phosphonate OH groups of (1S,2S)-1,2-dihydroxypropylphosphonic acid. It is a conjugate base of a (1S,2S)-1,2-dihydroxypropylphosphonic acid. It is a conjugate acid of a (1S,2S)-1,2-dihydroxypropylphosphonate(2-).


The molecule <smiles>O=C(O)[C@H]1N=C(C=2NC3=C(C2C1)NC=C3)C</smiles> <smiles>O=C(O)[C@H]1N=C(C=2NC3=C(C2C1)NC=C3)C</smiles> is Subtipyrroline A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCC/C=C\\C[C@H]1[C@@H](O1)/C=C/[C@@H](C/C=C\\CCCC(=O)[O-])O</smiles> is an epoxy(hydroxy)icosatrienoate that is the conjugate base of (8R)-hydroxy-(11S,12S)-epoxyicosa-(5Z,9E,14Z)-trienoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of an (8R)-hydroxy-(11S,12S)-epoxyicosa-(5Z,9E,14Z)-trienoic acid.


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)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O)O</smiles> is an aminotrisaccharide consisting of 2-acetamido-2-deoxy-alpha-D-galactose, beta-D-galactopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues 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 N-acetyllactosamine and an alpha-D-GalpNAc-(1->3)-beta-D-Galp.


The molecule <smiles>COC(=O)C(N)Cc1ccc2nc(Oc3ccccc3)ccc2c1</smiles> <smiles>COC(=O)C(N)Cc1ccc2nc(Oc3ccccc3)ccc2c1</smiles> is an alpha-amino acid ester that is methyl alaninate in which a hydrogen at position 3 has been replaced by a 2-phenoxyquinolin-6-yl group. It is also related to or classified as methyl ester  .   It is also related to or classified as alpha-amino acid ester  . It is also related to or classified as quinolines , aromatic ether , primary amino compound .


The molecule <smiles>COc1cc(C[C@H](C)[C@H](C)Cc2ccc(O)c(OC)c2)ccc1O</smiles> <smiles>COc1cc(C[C@H](C)[C@H](C)Cc2ccc(O)c(OC)c2)ccc1O</smiles> is A  lignan that is 2,3-dimethylbutane substituted by 2-methoxyphenol groups at positions 1 and 4 respectively. It has been isolated from the bark of Machilus robusta. It has the role of plant metabolite . It is also related to or classified as guaiacols  . It is also related to or classified as lignan  .


The molecule <smiles>C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> <smiles>C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is A 5'-deoxyribonucleoside compound having adenosine 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 . Its functional parent is adenosine . It is also related to or classified as adenosines , 5'-deoxyribonucleoside .


The molecule <smiles>C1=CC=C(C(=C1)CC(C(=O)O)N)O</smiles> is a phenylalanine derivative that is phenylalanine carrying a hydroxy substituent at position 2 on the benzene ring. It is a phenylalanine derivative, a member of phenols and a non-proteinogenic alpha-amino acid.


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=C(CCC(=O)C3=C(O)C(O)=C(O)C=C3O)C=C2)C(O)=O</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=C(CCC(=O)C3=C(O)C(O)=C(O)C=C3O)C=C2)C(O)=O</smiles> is 3,4,5-trihydroxy-6-{4-[3-oxo-3-(2,3,4,6-tetrahydroxyphenyl)propyl]phenoxy}oxane-2-carboxylic acid. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O</smiles> is an alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-D-Manp in which the carbon bearing the anomeric hydroxy group has alpha- configuration. It has a role as an epitope.


The molecule <smiles>CCC(C(=O)O)C1(CCCCC1)O</smiles> is a hydroxy monocarboxylic acid in which the hydroxy group is geminal to a 1-carboxypropyl group on a cyclohexane ring. It has a role as a bile therapy drug.


The molecule <smiles>CCCCC/C=C\\C=C\\C(=O)C/C=C\\C/C=C\\CCCC(=O)O</smiles> is an oxoicosatetraenoic acid that is (5Z,8Z,12E,14Z)-icosatetraenoic acid bearing a single oxo substituent located at position 12. It has a role as a human metabolite. It is an oxoicosatetraenoic acid and an enone. It derives from an icosa-5,8,12,14-tetraenoic acid. It is a conjugate acid of an 11-oxo-ETE(1-).


The molecule <smiles>C[C@H]1[C@H]([C@H]([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[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)CO)OC[C@@H]5[C@@H]([C@@H]([C@H](C(O5)O)NC(=O)C)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)NC(=O)C)O)O)O</smiles> is a branched amino hexasaccharide comprising a linear tetrasaccharide chain consisting of alpha-neuraminic acid, beta-D-galactose, N-acetyl-D-glucosamine, and N-acetyl-D-galactosamine residues, linked sequentially (2->3), (1->4), and (1->6), with an alpha-L-fucosyl residue linked (1->3) to the N-acetyl-D-glucosamine residue and a D-galactose residue linked (1->3) to the reducing-end N-acetyl-D-glucosamine residue. It has a role as an epitope. It is an amino hexasaccharide, a galactosamine oligosaccharide, a member of N-acetylneuraminic acids and a glucosamine oligosaccharide.


The molecule <smiles>COc1cc(ccc1O)[C@@H]1OC[C@H](Cc2cc(OC)c(O)c(OC)c2)[C@H]1C</smiles> <smiles>COc1cc(ccc1O)[C@@H]1OC[C@H](Cc2cc(OC)c(O)c(OC)c2)[C@H]1C</smiles> is A  lignan that is 3-methyloxolane substituted by a 4-hydroxy-3-methoxyphenyl group at position 5 and a (4-hydroxy-3,5-dimethoxyphenyl)methyl group at position 3. It has been isolated from the bark of Machilus robusta. It has the role of plant metabolite . It is also related to or classified as lignan  . It is also related to or classified as phenols  . It is also related to or classified as dimethoxybenzene .


The molecule <smiles>C([C@H](C(=O)O)N)C(=O)O</smiles> is the D-enantiomer of aspartic acid. It has a role as a mouse metabolite. It is an aspartic acid and a D-alpha-amino acid. It is a conjugate acid of a D-aspartate(1-). It is an enantiomer of a L-aspartic acid.


The molecule <smiles>COC(=O)C/C(=C\\C(=O)[O-])/C(=O)[O-]</smiles> is dianion of (2E)-2-(methoxycarbonylmethyl)but-2-enedioic acid arising from deprotonation of both carboxylic acid functions. It is a conjugate base of a (2E)-2-(methoxycarbonylmethyl)but-2-enedioic acid.


The molecule <smiles>C1=CC(=C(C=C1CCC(=O)[O-])O)O</smiles> is a monocarboxylic acid anion that is the conjugate base of 3-(3,4-dihydroxyphenyl)propanoic acid. It has a role as a human xenobiotic metabolite. It is a conjugate base of a 3-(3,4-dihydroxyphenyl)propanoic acid.


The molecule <smiles>CC(C)(CCC[C@@](CC(=O)OC)(C(=O)O[C@H]1[C@H]2C3=CC4=C(C=C3CCN5[C@@]2(CCC5)C=C1OC)OCO4)O)O</smiles> is a cephalotaxine-derived alkaloid ester obtained from Cephalotaxus harringtonia; used for the treatment of chronic or accelerated phase chronic myeloid leukaemia. It has a role as an antineoplastic agent, a protein synthesis inhibitor, an apoptosis inducer and an anticoronaviral agent. It is an alkaloid ester, a tertiary alcohol, an organic heteropentacyclic compound and an enol ether. It derives from a cephalotaxine.


The molecule <smiles>C1C[C@@H]([NH2+]C1)C(=O)O</smiles> is an optically active form of prolinium having D-configuration. It has a role as a human metabolite. It is a conjugate acid of a D-proline. It is an enantiomer of a L-prolinium.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)[O-]</smiles> is a straight-chain saturated fatty acid anion that is the conjugate base of behenic acid, arising from deprotonation of the carboxylic acid group. It has a role as a human metabolite. It is a long-chain fatty acid anion, a straight-chain saturated fatty acid anion, a fatty acid anion 22:0, a 2-saturated fatty acid anion and an omega-methyl fatty acid anion. It is a conjugate base of a docosanoic acid.


The molecule <smiles>COc1cc(ccc1O)[C@H]1O[C@H]([C@H](C)[C@@H]1C)c1cc(OC)c(O)c(OC)c1</smiles> <smiles>COc1cc(ccc1O)[C@H]1O[C@H]([C@H](C)[C@@H]1C)c1cc(OC)c(O)c(OC)c1</smiles> is A  lignan that is 3,4-dimethyloxolane substituted by a 2-methoxyphenol group at position 5 and a 2,6-dimethoxyphenol group at 2. It has been isolated from the bark of Machilus robusta. It has the role of plant metabolite . It is also related to or classified as lignan  .  It is also related to or classified as phenols  . It is also related to or classified as oxolanes , dimethoxybenzene .


The molecule <smiles>C1=CC2=C(C=CC(=C2)S(=O)(=O)NCCCCN)C(=C1)Cl</smiles> is a sulfonamide that is 5-chloronaphthalene-2-sulfonamide in which one of the hydrogens of the nitrogen atom is substituted by a 4-aminobutyl group. It is a sulfonamide, an organochlorine compound, a member of naphthalenes and a primary amino compound. It is a conjugate base of a N-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide(1+).


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/C=C/C=C(/CC/C=C(/CCC=C(C)C)\\C)\\C)/C)/C)C</smiles> is an apo carotenoid triterpenoid that is tetracosane containing double bonds at the 2-3, 6-7, 10-11, 12-13, 14-15, 18-19, and 22-23 positions, and substituted by methyl groups at positions 2, 6, 10, 15, 19, and 23. It is an apo carotenoid triterpenoid, a triterpene and a polyene.


The molecule <smiles>C1(=C(C(=O)C1=O)[O-])[O-]</smiles> is a carbon oxoanion which is the dianion obtained by the deprotonation of the hydroxy group of hydrogensquarate. It is a carbon oxoanion and a member of squarates. It is a conjugate base of a hydrogensquarate.


The molecule <smiles>CCCCCCCC[C@@H]([C@H](CCCCCCCC(=O)O)O)O</smiles> is a 9,10-dihydroxyoctadecanoic acid diastereoisomer in which both stereocentres have S configuration. It is a conjugate acid of a (S,S)-9,10-dihydroxyoctadecanoate.


The molecule <smiles>OC(=O)C(Cc1ccc2nc(Oc3ccccc3)ccc2c1)NC(=O)c1c(Cl)cccc1Cl</smiles> <smiles>OC(=O)C(Cc1ccc2nc(Oc3ccccc3)ccc2c1)NC(=O)c1c(Cl)cccc1Cl</smiles> is an N-acyl amino acid that is alanine substituted by a 2,6-dichlorobenzoyl group at the N and a 2-phenoxy-6-quinolyl group at position 3. It is also related to or classified as dichlorobenzene  . It is also related to or classified as quinolines , aromatic ether , N-acyl-amino acid , non-proteinogenic amino acid derivative .


The molecule <smiles>O(C=1C(C2=C(OC1C3=CC=C(O)C(=C3)O)C=C(C=C2O)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O)O)O)=O)[C@@H]5O[C@H]([C@@H]([C@H]([C@H]5O)O)O)C</smiles> <smiles>O(C=1C(C2=C(OC1C3=CC=C(O)C(=C3)O)C=C(C=C2O)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O)O)O)=O)[C@@H]5O[C@H]([C@@H]([C@H]([C@H]5O)O)O)C</smiles> is A quercetin O-glucoside that is quercetin 7-O-beta-D-glucoside carrying an additional alpha-L-rhamnosyl residue at position 3. 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 alpha-L-rhamnoside  . It is also related to or classified as polyphenol , trihydroxyflavone , monosaccharide derivative , quercetin O-glucoside .


The molecule <smiles>BrCC1CO1</smiles> <smiles>BrCC1CO1</smiles> is an epoxide that is oxirane substituted by a bromomethyl group at position 2. It has the role of mutagen . Its functional parent is 1,2-epoxypropane . It is also related to or classified as epoxide  . It is also related to or classified as organobromine compound  .


The molecule <smiles>CN(C)[C@@H](CC1=CN=CN1)C(=O)O</smiles> is the N(alpha),N(alpha)-dimethyl derivative of L-histidine. It has a role as a fungal metabolite. It is a tautomer of a N(alpha),N(alpha)-dimethyl-L-histidine zwitterion.


The molecule <smiles>COc1cc(C[C@H](C)[C@H](C)Cc2ccc(O)cc2)ccc1O</smiles> <smiles>COc1cc(C[C@H](C)[C@H](C)Cc2ccc(O)cc2)ccc1O</smiles> is A  lignan that is 2,3-dimethylbutane substituted by a 4-hydroxy-3-methoxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 4 respectively. It has been isolated from the bark of Machilus robusta. It has the role of plant metabolite . It is also related to or classified as guaiacols  . It is also related to or classified as lignan  .


The molecule <smiles>CCCCCCCCCCCCCCCCC(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCCC(O)=O</smiles> is A C17 saturated fatty acid and trace component of fats in ruminants. It has the role of mammalian metabolite . It has the role of Daphnia magna metabolite . It has the role of algal metabolite . It is a conjugate acid of margarate . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as straight-chain saturated fatty acid .


The molecule <smiles>CC/C=C/CCCCCCCCCC(=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 Delta(11)-acyl-CoA having trans-tetradec-11-enoyl as the S-acyl group. It is a Delta(11)-fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a coenzyme A and a trans-11-tetradecenoic acid. It is a conjugate acid of a trans-tetradec-11-enoyl-CoA(4-).


The molecule <smiles>O1[C@]2([C@](C[C@H](O)[C@@](O)(C2)C)([C@H](C1=O)C)[H])[H]</smiles> <smiles>O1[C@]2([C@](C[C@H](O)[C@@](O)(C2)C)([C@H](C1=O)C)[H])[H]</smiles> is A monoterpenoid that is hexahydro-1-benzofuran-2-one carrying two methyl substituents at positions 3 and 6 as well as two hydroxy substituents at positions 5 and 6 (the 3R,3aR,5S,6S,7aR-diastereomer). It has the role of plant metabolite . It is also related to or classified as diol  .   It is also related to or classified as gamma-lactone  . It is also related to or classified as monoterpenoid , benzofurans .


The molecule <smiles>CCC/C=C/C/C=C/C=C/CCCCCCCC(=O)[O-]</smiles> is any octadecatrienoate having double bonds at positions 9, 11 and 14. It is a conjugate base of a 9,11,14-octadecatrienoic acid.


The molecule <smiles>CC(=O)NCCS</smiles> is a member of the class of acetamides that is the N-acetyl-deriavtive of cysteamine. It has a role as a metabolite. It derives from a cysteamine.


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COC[C@@H](COP(=O)([O-])[O-])OC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)/C)/C)/C)C</smiles> is dianion arising from deprotonation of the phosphate group of 2,3-bis-O-(geranylgeranyl)-sn-glycerol 1-phosphate. It is an organophosphate oxoanion and a 2,3-bis-O-(geranylgeranyl)-sn-glycerol 1-phospholipid anion. It is a conjugate base of a 2,3-bis-O-(geranylgeranyl)-sn-glycerol 1-phosphate.


The molecule <smiles>COc1cc(C[C@H](C)[C@H](COC(C)=O)Cc2cc(OC)c(O)c(OC)c2)ccc1O</smiles> <smiles>COc1cc(C[C@H](C)[C@H](COC(C)=O)Cc2cc(OC)c(O)c(OC)c2)ccc1O</smiles> is A  lignan that is 2,3-dimethylbutyl acetate substituted by a 4-hydroxy-3-methoxyphenyl group at position 4 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 1. It has been isolated from the bark of Machilus robusta. It has the role of plant metabolite . It is also related to or classified as lignan  . It is also related to or classified as phenols  . It is also related to or classified as acetate ester  . It is also related to or classified as dimethoxybenzene .


The molecule <smiles>O1C([C@H](O)C(O)[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC(O)=C(O)C=C5)CO</smiles> <smiles>O1C([C@H](O)C(O)[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC(O)=C(O)C=C5)CO</smiles> is Quercetin 3-(2''-galloylgalactoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino disaccharide consisting of an alpha-L-fucopyranose residue and a 2-acetamido-2-deoxy-alpha-D-glucopyranose residue joined in sequence by a (1->6) glycosidic bond. Its functional parent is alpha-L-fucose . Its functional parent is N-acetyl-alpha-D-glucosamine . It is also related to or classified as acetamides , amino disaccharide , glycosylglucose derivative .


The molecule <smiles>CCCCCCCCCCCCOC[C@H](COC(=O)CCCC(=O)OC1=C(C2=C(C=C1)N=C3C=CC(=O)C=C3O2)C)OCCCCCCCCCCCC</smiles> is a diester obtained by formal condensation of the carboxy groups of glutaric acid with the hydroxy groups of (R)-1,2-di-O-dodecanylglycerol and 7-hydroxy-6-methylphenoxazin-3-one. It is an ether lipid, a diester and a phenoxazine. It derives from a glutaric acid. It is an enantiomer of a (S)-1,2-di-O-dodecanylglycero-3-glutaric acid 6'-methylresorufin ester.


The molecule <smiles>[Si](CC)(CC)(CC)[H]</smiles> <smiles>[Si](CC)(CC)(CC)[H]</smiles> is triethylsilane. It has the role of reducing agent . It is also related to or classified as organosilicon compound .


The molecule <smiles>CC(C)(CNC(=O)CC1CCC2(CC1)OC3(C4CC5CC(C4)CC3C5)OO2)[NH3+]</smiles> is a primary ammonium ion that is the conjugate acid of arterolane, resulting from the protonation of the primary amino group. Major species at pH 7.3. It is a conjugate acid of an arterolane.


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)O</smiles> is a disaccharide that is D-galactose in which the hydroxy group at position 2 has been converted into the corresponding alpha-D-mannopyranoside. It is a glycoside, an alpha-D-mannoside and a glycosylgalactose. It derives from a D-galactopyranose.


The molecule <smiles>[O-]C(=O)C(\Cl)=C/C(/Cl)=C(/Cl)C([O-])=O</smiles> <smiles>[O-]C(=O)C(\Cl)=C/C(/Cl)=C(/Cl)C([O-])=O</smiles> is 2,3,5-trichloro-cis,cis-muconate(2-). Its functional parent is cis,cis-muconate . It is also related to or classified as chlorocarboxylic acid anion .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCC[C@H](C(=O)[O-])O</smiles> is a hydroxy fatty acid anion that is the conjugate base of (R)-2-hydroxy-alpha-linolenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a (2R)-2-hydroxy fatty acid anion and a hydroxy polyunsaturated fatty acid anion. It derives from an alpha-linolenate. It is a conjugate base of a (R)-2-hydroxy-alpha-linolenic acid.


The molecule <smiles>COc1cc(C[C@H](COC(C)=O)[C@H](C)Cc2cc(OC)c(O)c(OC)c2)ccc1O</smiles> <smiles>COc1cc(C[C@H](COC(C)=O)[C@H](C)Cc2cc(OC)c(O)c(OC)c2)ccc1O</smiles> is A  lignan that is 2,3-dimethylbutyl acetate substituted by a 4-hydroxy-3-methoxyphenyl group at position 1 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 4. It has been isolated from the bark of Machilus robusta. It has the role of plant metabolite . It is also related to or classified as lignan  . It is also related to or classified as phenols  . It is also related to or classified as acetate ester  . It is also related to or classified as dimethoxybenzene .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)O)O</smiles> is a very long-chain fatty acid that is lignoceric acid bearing an (R)-2-hydroxy substituent. It is a 2-hydroxy fatty acid and a very long-chain fatty acid. It derives from a tetracosanoic acid. It is a conjugate acid of a (R)-2-hydroxylignocerate.


The molecule <smiles>C[C@H]1[C@@H]2CC[C@]3([C@H]([C@]2(CC[C@H]1O)C)[C@@H](C[C@@H]\\4[C@@]3(C[C@@H](/C4=C(/CCC=C(C)C)\\C(=O)[O-])OC(=O)C)C)O)C</smiles> is a steroid acid anion that is the conjugate base of fusidic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a fusidic acid.


The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC=C2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a 3beta-sterol that is 5alpha-cholestane-3beta-ol having double bonds at the 8,9- and 14,15- positions. It derives from a hydride of a 5alpha-cholestane.


The molecule <smiles>CCCCCCCCCCCCCCC[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCC)O</smiles> is a galactosylceramide that is beta-D-galactosylsphinganine in which the ceramide N-acyl group is specified as hexanoyl. It derives from a hexanoic acid.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCC(=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 (19Z,22Z,25Z,28Z,31Z)-3-oxotetratriacontapentaenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (19Z,22Z,25Z,28Z,31Z)-3-oxotetratriacontapentaenoyl-CoA(4-).


The molecule <smiles>[H][C@@]12CCC3=C(CC[C@@]4(C)C3=CC[C@]4([H])[C@H](C)CCC(=C)C(C)C)[C@@]1(C)CC[C@H](O)[C@H]2C</smiles> <smiles>[H][C@@]12CCC3=C(CC[C@@]4(C)C3=CC[C@]4([H])[C@H](C)CCC(=C)C(C)C)[C@@]1(C)CC[C@H](O)[C@H]2C</smiles> is A 3beta-sterol that is methyl-5alpha-ergosta-8,14,24(28)-trien-3beta-ol carrying an additional 4alpha-methyl substituent. It has the role of mouse metabolite . It is also related to or classified as Delta(14) steroid  . It is also related to or classified as 3beta-sterol  .


The molecule <smiles>CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C</smiles> is a ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy group at position 20 has been converted to the corresponding beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. It has a role as a plant metabolite, an antineoplastic agent, a hepatoprotective agent, an anti-allergic agent and an anti-inflammatory agent. It is a beta-D-glucoside, a 12beta-hydroxy steroid, a ginsenoside, a tetracyclic triterpenoid, a 3beta-hydroxy steroid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane.


The molecule <smiles>CC(=O)Nc1ccn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)n1</smiles> <smiles>CC(=O)Nc1ccn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)n1</smiles> is A pyrimidine ribonucleoside 5'-monophosphate having N(4)-acetylcytosine as the nucleobase. Its functional parent is cytidine 5'-monophosphate . It is also related to or classified as pyrimidine ribonucleoside 5'-monophosphate .


The molecule <smiles>COc1cc(C[C@H](C)[C@H](C)Cc2cc(OC)c(OC)c(OC)c2)ccc1O</smiles> <smiles>COc1cc(C[C@H](C)[C@H](C)Cc2cc(OC)c(OC)c(OC)c2)ccc1O</smiles> is A lignan that is 2,3-diemthylbutane substituted by a 3,4,5-trimethoxyphenyl group at position 1 and a 4-hydroxy-3-methoxyphenyl group at position 4. It has been isolated from the bark of Machilus robusta. It has the role of plant metabolite . It is also related to or classified as lignan  . It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>[H][C@]12[C@H](C)Nc3nc(N)[nH]c(=O)c3[N+]1=CN([C@@H]2C)c1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1</smiles> <smiles>[H][C@]12[C@H](C)Nc3nc(N)[nH]c(=O)c3[N+]1=CN([C@@H]2C)c1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1</smiles> is A tetrahydromethanopterin having a methanylylidene joined to the nitrogens at the 5- and 10-positions. It is a conjugate acid of 5,10-(methanylylidene)tetrahydromethanopterin(2-) . It is also related to or classified as tetrahydromethanopterin .


The molecule <smiles>CCCCCC/C=C\\C=C\\CC(=O)[O-]</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (3E,5Z)-dodecadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a (3E,5Z)-dodecadienoic acid.


The molecule <smiles>[C@@H]([C@@H](C(=O)O)S)(C(=O)O)S</smiles> is a sulfur-containing carboxylic acid that is succinic acid bearing two mercapto substituents at positions 2 and 3. A lead chelator used as an antedote to lead poisoning. It has a role as a chelator. It is a dicarboxylic acid, a dithiol and a sulfur-containing carboxylic acid.


The molecule <smiles>C(CCC(O)O)C/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)[O-])O)O</smiles> is a leukotriene anion that is the conjugate base of 20,20-dihydroxyleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 20,20-dihydroxyleukotriene B4.


The molecule <smiles>COc1cc(C[C@H](C)[C@H](C)Cc2cc(OC)c(O)c(OC)c2)ccc1O</smiles> <smiles>COc1cc(C[C@H](C)[C@H](C)Cc2cc(OC)c(O)c(OC)c2)ccc1O</smiles> is A  lignan that is 2,3-diemthylbutane substituted by a 4-hydroxy-3-methoxyphenyl group at position 4 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 1. It has been isolated from the bark of Machilus robusta. It has the role of plant metabolite . It is also related to or classified as lignan  . It is also related to or classified as phenols  . It is also related to or classified as dimethoxybenzene .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCC(=O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 3-hydroxypropanoic acid with ascarylopyranose (the alpha anomer). A major component of the dauer pheromone of the nematode Caenorhabditis elegans, it synergises with ascr#2 and ascr#3 as a population-density signal to promote entry into an alternate larval stage, the nonfeeding and highly persistent dauer diapause. It has a role as a pheromone and a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 3-hydroxypropionic acid. It is a conjugate acid of an ascr#5(1-).


The molecule <smiles>CNCC1=CC=C(O1)CSCCNC(=C[N+](=O)[O-])NC</smiles> is a member of the class of furans that is a metabolite of ranitidine in rats and humans. It has a role as a drug metabolite, a rat metabolite and a human urinary metabolite. It is a C-nitro compound, a secondary amino compound, a member of furans and an organic sulfide.


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)C=C)[C@]([C@]36CCC(=O)O6)(C)O)CCC(=O)O.[Fe]</smiles> is a metallochlorin that is ferroheme b which is hydroxylated at positions 5 and 6, and in which the resulting 6-hydroxy group undergoes formal condensation with the carboxy group of the 6-carboxyethyl group to afford the corresponding spirolactone in which the oxygen atoms at positions 5 and 6 are trans to each other. It is a gamma-lactone, an azaspiro compound, a ferroheme, a metallochlorin, a monocarboxylic acid, an oxaspiro compound and a tertiary alcohol. It is a conjugate acid of a trans-heme d hydroxychlorin gamma-spirolactone(1-).


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2)C4=CC=C(OC)C=C4)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2)C4=CC=C(OC)C=C4)CO</smiles> is Mumenin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(C(=O)O)NC(=O)C1=CC=CC=C1</smiles> is an N-acylamino acid that is the N-benzoyl derivative of alanine. It has a role as a metabolite. It is an alanine derivative and a N-acyl-amino acid.


The molecule <smiles>N1=C(N=C(N=C1C(C)F)N)NC2C(CC3=C2C=C(C=C3)C)C</smiles> <smiles>N1=C(N=C(N=C1C(C)F)N)NC2C(CC3=C2C=C(C=C3)C)C</smiles> is A member of the class of indanes that is 2,5-dimethylindane in which the hydrogen at position 3 has been replaced by one of the primary amino groups of 6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine. It is also related to or classified as organofluorine compound  . It is also related to or classified as diamino-1,3,5-triazine , indanes , secondary amino compound .


The molecule <smiles>C(CCCCCCCO)CCCCCCC(=O)O</smiles> is an omega-hydroxy-long-chain fatty acid that is pentadecanoic acid in which one of the hydrogens of the terminal methyl group has been replaced by a hydroxy group. It is a straight-chain saturated fatty acid and an omega-hydroxy-long-chain fatty acid. It derives from a pentadecanoic acid. It is a conjugate acid of a 15-hydroxypentadecanoate.


The molecule <smiles>COc1cc(C[C@H](C)[C@H](C)Cc2cc(O)c(O)c(OC)c2)ccc1O</smiles> <smiles>COc1cc(C[C@H](C)[C@H](C)Cc2cc(O)c(O)c(OC)c2)ccc1O</smiles> is A  lignan that is 2,3-dimethylbutane substituted by a 4-hydroxy-3-methoxyphenyl group a position 4 and a 3,4-dihydroxy-5-methoxyphenyl group at position 1. It has been isolated from the bark of Machilus robusta. It has the role of plant metabolite . It is also related to or classified as guaiacols  . It is also related to or classified as lignan  . It is also related to or classified as catechols  .


The molecule <smiles>[H][C@]12[C@H](C)Nc3nc(N)[nH]c(=O)c3N1CN([C@@H]2C)c1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1</smiles> <smiles>[H][C@]12[C@H](C)Nc3nc(N)[nH]c(=O)c3N1CN([C@@H]2C)c1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1</smiles> is 5,10-methylenetetrahydromethanopterin. It is a conjugate acid of 5,10-methylenetetrahydromethanopterin(3-) . It is also related to or classified as tetrahydromethanopterin .


The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O[C@@H]2C[C@@](O[C@@H]([C@@H]2O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)OP(=O)(O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O)O)O)O)O)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)[C@@H](CO)O)(C(=O)O)OC[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)OC[C@@H]8[C@H]([C@@H]([C@H]([C@H](O8)OP(=O)(O)O)N)O)O)N)O)OP(=O)(O)O)[C@@H](CO)O)O)O</smiles> is an amino octasaccharide made up from one alpha-D-glucose residue, three L-alpha-D-Hep residues (one of which is monophosphorylated), two alpha-Kdo residues and two monophosphorylated alpha-D-glucosamine residues (one of which is at the reducing end). It is an amino octasaccharide, a glucosamine oligosaccharide and an oligosaccharide phosphate.


The molecule <smiles>CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=CC(=O)NC2=O)O</smiles> is an organic triphosphate formed by condensation between the gamma-phospho group of 2'-deoxyuridine 5'-triphosphate and ethanol. It derives from a dUTP and an ethanol.


The molecule <smiles>CN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=CC=C(C=C4)F)F</smiles> is a quinolone that is pefloxacin in which the ethyl group at position 1 of the quinolone has been replaced by a p-fluorophenyl group. A broad-spectrum antibiotic effective against both Gram-positive and Gram-negative bacteria, it is used (usually as the monohydrochloride salt) for the treatment of bacterial infections in dogs. It has a role as an antibacterial drug and a Mycoplasma genitalium metabolite. It is a quinolone, a N-alkylpiperazine, a N-arylpiperazine, a quinolone antibiotic, a fluoroquinolone antibiotic, a member of monofluorobenzenes and a monocarboxylic acid.


The molecule <smiles>[H][C@]12CNc3nc(N)[nH]c(=O)c3[N+]1=CN(C2)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> <smiles>[H][C@]12CNc3nc(N)[nH]c(=O)c3[N+]1=CN(C2)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is the 5,10-methenyl derivative of tetrahydrofolic acid arising from enzymatic cyclisation of 5-formyltetrahydrofolic acid. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . Its functional parent is (6R)-5,10-methylenetetrahydrofolic acid . It is a conjugate acid of (6R)-5,10-methenyltetrahydrofolate . It is also related to or classified as methylenetetrahydrofolic acid .


The molecule <smiles>CC(=CCC(CC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=CC=C(C=C3)O)O)C(=C)C)C</smiles> is a tetrahydroxyflavone that is kaempferol substituted by a lavandulyl group at position 8. Isolated from Sophora flavescens, it exhibits antioxidant activity. It has a role as a metabolite, a radical scavenger and an EC 1.1.1.21 (aldehyde reductase) inhibitor. It is a member of flavonols and a tetrahydroxyflavone. It derives from a kaempferol.


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCC(=O)O)O)OC(=O)C2=CNC3=CC=CC=C32</smiles> is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (7R)-7-hydroxyoctanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#14 and a (7R)-7-hydroxyoctanoic acid.


The molecule <smiles>COc1cc2C[C@H](C)[C@H](C)[C@@H](c3cc(OC)c(O)c(OC)c3)c2cc1O</smiles> <smiles>COc1cc2C[C@H](C)[C@H](C)[C@@H](c3cc(OC)c(O)c(OC)c3)c2cc1O</smiles> is A  lignan that is 1,2,3,4-tetrahydronaphthalene substituted by methyl groups at positions 6 and 7, a hydroxy group at position 2, a methoxy group at position 3 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 8. It has been isolated from the bark of Machilus robusta. It has the role of plant metabolite . It is also related to or classified as lignan  . It is also related to or classified as phenols  . It is also related to or classified as dimethoxybenzene .


The molecule <smiles>CC(C1=CC=C(S1)C(=O)C2=CC=CC=C2)C(=O)O</smiles> is an aromatic ketone that is thiophene substituted at C-2 by benzoyl and at C-4 by a 1-carboxyethyl group. It has a role as a non-steroidal anti-inflammatory drug and a drug allergen. It is a member of thiophenes, a monocarboxylic acid and an aromatic ketone.


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)O)O)O</smiles> is an amino disaccharide consisting of beta-D-Galp joined by a (1->4) glycosidic bond to 2-acetamido-2-deoxy-alpha-D-glucopranose. It is a member of acetamides and an amino disaccharide.


The molecule <smiles>N1=C(N=C(N=C1[C@@H](C)F)N)N[C@@]2([C@H](CC3=C2C=C(C=C3)C)C)[H]</smiles> <smiles>N1=C(N=C(N=C1[C@@H](C)F)N)N[C@@]2([C@H](CC3=C2C=C(C=C3)C)C)[H]</smiles> is an N-(2,6-dimethylindan-1-yl)-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine in which the indane moiety has 1R,2S configuration and the fluoroethyl substituent has R configuration. A cellulose biosynthesis inhibitor, it is the major active component of the herbicide indaziflam. It has the role of herbicide . It has the role of cellulose synthesis inhibitor . It is also related to or classified as N-(2,6-dimethylindan-1-yl)-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine  .


The molecule <smiles>[H][C@@]12CCC(=C)C=C1[C@@H](CC[C@H]2C)C(C)C</smiles> <smiles>[H][C@@]12CCC(=C)C=C1[C@@H](CC[C@H]2C)C(C)C</smiles> is an octahydronaphthalene that is 1,2,3,4,4a,5,6,7-octahydronaphthalene substituted by isopropyl, methyl, and methylidene groups at positions 1, 4 and 7, respectively (the (1S,4R,4aS)-stereoisomer). It has the role of volatile oil component . It has the role of plant metabolite .  It is also related to or classified as sesquiterpene  . It is also related to or classified as octahydronaphthalenes .


The molecule <smiles>C1=C(OC(=C1)[N+](=O)[O-])C(=O)NCCCCC(C(=O)CCOCCOCCOCCOCCOCCC(=O)N)N</smiles> is a furan having a nitro group at position 5 and a carboxamido group in turn bearing a long-chain multifunctional N-alkyl group at position 2. It is a C-nitro compound, a member of furans, a polyether and a monocarboxylic acid amide.


The molecule <smiles>COC1=CC=C(C=C1)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)C(=O)[O-])O)OS(=O)(=O)[O-])O)O</smiles> is the carbohydrate acid derivative anion formed from beta-D-GlcA3S-(1->3)-beta-D-Gal-OC6H4-4-OMe by loss of two protons, one from each of its sulfo and carboxy groups. It is a carbohydrate acid derivative anion and an organosulfate oxoanion. It is a conjugate base of a beta-D-GlcA3S-(1->3)-beta-D-Gal-OC6H4-4-OMe.


The molecule <smiles>COc1cc2C[C@H](C)[C@H](C)[C@@H](c3ccc(O)c(O)c3)c2cc1O</smiles> <smiles>COc1cc2C[C@H](C)[C@H](C)[C@@H](c3ccc(O)c(O)c3)c2cc1O</smiles> is A lignan that is 1,2,3,4-tetrahydronaphthalene substituted by methyl groups at positions 2 and 3, a hydroxy group at position 7, a methoxy group at position 6  and a 3,4-dihydroxyphenyl group at position 1. It has been isolated from the bark of Machilus robusta. It has the role of plant metabolite . It is also related to or classified as guaiacols  . It is also related to or classified as lignan  . It is also related to or classified as catechols  .


The molecule <smiles>Oc1ccc2nc(O)ccc2c1</smiles> <smiles>Oc1ccc2nc(O)ccc2c1</smiles> is A dihydroxyquinoline that is quinoline in which the hydrogens at positions 2 and 6 are replaced by hydroxy groups. It is also related to or classified as dihydroxyquinoline .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)N[C@@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O)O</smiles> is a ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a N-(2-hydroxyhexacosanoyl)sphinganine. It is a conjugate acid of an Ins-1-P-Cer(d18:0/2-OH-26:0)(1-).


The molecule <smiles>C12=C(N=CC(=N1)C)C=C(C=C2)C(=O)O</smiles> <smiles>C12=C(N=CC(=N1)C)C=C(C=C2)C(=O)O</smiles> is A quinoxaline derivative in which the quinoxaline (1,4-naphthyridine) skeleton is substituted with a carboxy function at C-6 and a methyl group at C-2. It is also related to or classified as monocarboxylic acid , aromatic carboxylic acid , quinoxaline derivative .


The molecule <smiles>CCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as myristoyl (tetradecanoyl) while the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl). It derives from an oleic acid and a tetradecanoic acid. It is a conjugate acid of a N-myristoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine(1-).


The molecule <smiles>C1=CC2=C(C=CC(=C2N=O)[O-])C=C1S(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfo and hydroxyimino groups of 5-(hydroxyimino)-6-oxo-5,6-dihydronaphthalene-2-sulfonic acid. It is a conjugate base of a 5-(hydroxyimino)-6-oxo-5,6-dihydronaphthalene-2-sulfonic acid.


The molecule <smiles>Nc1nc2NCC3CN(CN3c2c(=O)[nH]1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> <smiles>Nc1nc2NCC3CN(CN3c2c(=O)[nH]1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is 5,10-methylenetetrahydrofolic acid. It is a conjugate acid of 5,10-methylenetetrahydrofolate(2-) . It is also related to or classified as benzamides , methylenetetrahydrofolic acid .


The molecule <smiles>COc1cc2C[C@H](C)[C@H](C)[C@@H](c3cc(O)c(O)c(OC)c3)c2cc1O</smiles> <smiles>COc1cc2C[C@H](C)[C@H](C)[C@@H](c3cc(O)c(O)c(OC)c3)c2cc1O</smiles> is A  lignan that is 1,2,3,4-tetrahydronaphthalene substituted by methyl groups at positions 2 and 3, a methoxy group at position 6, a hydroxy group at position 7 and a 3,4-dihydroxy-5-methoxyphenyl group at position 1. It has been isolated from the bark of Machilus robusta. It has the role of plant metabolite . It is also related to or classified as guaiacols  . It is also related to or classified as lignan  . It is also related to or classified as catechols  . It is also related to or classified as tetralins .


The molecule <smiles>C[C@@H]([NH2+]CCS([O-])(=O)=O)C([O-])=O</smiles> <smiles>C[C@@H]([NH2+]CCS([O-])(=O)=O)C([O-])=O</smiles> is conjugate base of tauropine in which the carboxy and sulfo groups are anionic and the amino group is protonated; major species at pH 7.3. It is also related to or classified as organosulfonate oxoanion  . It is also related to or classified as L-alpha-amino acid anion  .


The molecule <smiles>B1(C2=C(CO1)C=C(C=C2)OC3=CC=C(C=C3)C#N)O</smiles> is a member of the class of benzoxaboroles that is 5-hydroxy-1,3-dihydro-2,1-benzoxaborole in which the phenolic hydrogen has been replaced by a 4-cyanophenyl group. A phosphodiesterase 4 inhibitor that is used for treatment of mild to moderate atopic dermatitis in children and adults. It has a role as a phosphodiesterase IV inhibitor, an antipsoriatic and a non-steroidal anti-inflammatory drug. It is a benzoxaborole, an aromatic ether and a nitrile.


The molecule <smiles>CC1=CC2=C(C(=C1OCC=C(C)C)CO)C(=O)C3=C(C=CC(=C3O2)CC=C(C)C)O</smiles> is a xanthone that is xanthen-9-one bearing hydroxymethyl, 3,3-dimethylallyloxy, methyl, 3,3-dimethylallyl and hydroxy groups at positions 1, 2, 3, 5 and 8 respectively. A secondary metabolite produced by Aspergillus nidulans. It has a role as a metabolite. It is a member of xanthones, an aromatic ether and a member of phenols.


The molecule <smiles>C[C@H](CCC[C@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4)C)C</smiles> is a Delta(7)-dafachronic acid that has S configuration at position 25 (the carbon attached to the carboxy group). It has a role as a Caenorhabditis elegans metabolite. It is a conjugate acid of a (25S)-Delta(7)-dafachronate.


The molecule <smiles>CSCCCCCCN=C=S</smiles> is a isothiocyanate that is hexane in which two of the terminal methyl hydrogens at positions 1 and 6 have been replaced by isothiocyanato and methylsulfanyl groups. It has a role as an Arabidopsis thaliana metabolite, an antineoplastic agent, an EC 4.1.1.17 (ornithine decarboxylase) inhibitor and a neuroprotective agent. It is an isothiocyanate and a methyl sulfide. It derives from a hydride of a hexane.


The molecule <smiles>CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(C4=CC(=C(C=C4)O)OC)O)O</smiles> is a 3-hydroxypropionyl-CoA having a 4-hydroxy-3-methoxyphenyl group at the 3-position. It derives from a propionyl-CoA. It is a conjugate acid of a 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA(4-).


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#33. It derives from an oscr#33. It is a conjugate acid of an oscr#33-CoA(4-).


The molecule <smiles>Nc1nc(Cl)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F</smiles> <smiles>Nc1nc(Cl)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F</smiles> is A purine nucleoside analogue consisting of a 6-amino-2-chloropurin-9-yl group attached to the 1beta position of 2'-deoxy-2'-fluoro-D-arabinofuranose. It is metabolized intracellularly to the active 5'-triphosphate metabolite, which inhibits DNA synthesisis and so stops the growth of cancer cells. Clofarabine is used as an antimetabolite antineoplastic agent in the treatment of relapsed or refractory acute lymphoblastic leukaemia. It has the role of antimetabolite . It has the role of antineoplastic agent .  It is also related to or classified as organofluorine compound  . It is also related to or classified as adenosines .


The molecule <smiles>C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H](C4=O)O)C)O</smiles> is a 16alpha-hydroxy steroid, a 17-oxo steroid, an androstanoid, a 3beta-hydroxy-Delta(5)-steroid and a secondary alpha-hydroxy ketone. It has a role as a human metabolite and a mouse metabolite.


The molecule <smiles>C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)C(=O)O</smiles> is a 1-(phosphoribosyl)imidazole, an imidazole-4-carboxylic acid and an aminoimidazole. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a 5-amino-1-(5-phosphonato-D-ribosyl)imidazole-4-carboxylate and a 5-amino-1-(5-phosphonato-D-ribosyl)imidazolium-4-carboxylate(2-).


The molecule <smiles>CC1=CC(=O)C2=C(C3=C(C=C2O1)OCO3)O</smiles> is a member of the class of chromones that is chromone substituted by a hydroxy group at position 5, a methyl group at position 2 and a methylenedioxy group across positions 6 and 7. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is a member of chromones, an organic heterotricyclic compound and a member of phenols.


The molecule <smiles>CC(=O)N(CCC[C@@H](C(=O)N[C@@H](CCCN(C(=O)C)[O-])C(=O)N[C@@H](CCCN(C(=O)C)[O-])C(=O)N[C@@H](CO)C(=O)N[C@H]([C@@H]([C@@H]1[C@@H]([C@H]([C@@H](S1)N2C=C/C(=N\\C(=O)N)/N(C2=O)C)O)O)O)C(=O)O)N)[O-]</smiles> is a hydroxamic acid anion resulting from the removal of a proton from each of the hydroxamic acid groups of desferrialbomycin delta2. It is a conjugate base of a desferrialbomycin delta2.


The molecule <smiles>N1=C(N=C(N=C1[C@H](C)F)N)N[C@@]2([C@H](CC3=C2C=C(C=C3)C)C)[H]</smiles> <smiles>N1=C(N=C(N=C1[C@H](C)F)N)N[C@@]2([C@H](CC3=C2C=C(C=C3)C)C)[H]</smiles> is an N-(2,6-dimethylindan-1-yl)-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine in which the indane moiety has 1R,2S configuration and the fluoroethyl substituent has S configuration. A cellulose biosynthesis inhibitor, it is the minor component of the herbicide indaziflam. It has the role of herbicide . It has the role of cellulose synthesis inhibitor . It is also related to or classified as N-(2,6-dimethylindan-1-yl)-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine  .


The molecule <smiles>COc1cc2C[C@@H](C)[C@@H](C)C(=O)c2cc1O</smiles> <smiles>COc1cc2C[C@@H](C)[C@@H](C)C(=O)c2cc1O</smiles> is A lignan that is 3,4-dihydronaphthalen-1(2H)-one substituted by a hydroxy group at position 7, a methoxy group at position 6 and methyl groups at positions 2 and 3 (the 2R,3R-stereoisomer). It has been isolated from the barks of Machilus robusta. It has the role of plant metabolite . It is also related to or classified as lignan  .  It is also related to or classified as phenols  . It is also related to or classified as monomethoxybenzene , tetralins .


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[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[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)NC(=O)C)O)O)O)O)O)NC(=O)CCCCCCCCCCCCC/C=C\\CCCCCCCC)O</smiles> is a glycotetraosylceramide in which a linear beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->-4)-beta-D-Gal-(1->4)-beta-D-Glc tetrasaccharide unit is linked glycosidically to a (3R,4E)-3-hydroxy-2-(pentacosanoylamino)octadec-4-en-1-yl ceramide group. It is a glycotetraosylceramide and a N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide.


The molecule <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=C(O)C=C([C@H]3OC=4C(C[C@@H]3O)=C(O)C=C(O)C4)C=C2)CO</smiles> <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=C(O)C=C([C@H]3OC=4C(C[C@@H]3O)=C(O)C=C(O)C4)C=C2)CO</smiles> is Catechin 4'-O-beta-D-glucopyranoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=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</smiles> is a 2,3-trans-enoyl(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA.


The molecule <smiles>C(/C=C/Cl)Cl</smiles> is a 1,3-dichloropropene with a (E)-configuration. It has a role as a fumigant. It is a 1,3-dichloropropene and a chloroalkene. It derives from a hydride of a propene.


The molecule <smiles>C[C@@H]1[C@@]23CC[C@H]4[C@]([C@@H]2C[C@H]([C@@]1(OC3)O)O)(CC[C@@]5([C@@]4(CC[C@@]6([C@H]5C[C@](CC6)(C)C(=O)O)C)C)C)C</smiles> is a tricyclic diterpenoid having formula C30H48O5, originally isolated from the bark of Tripterygium wilfordii. It is a hexacyclic triterpenoid, a diol, a hydroxy monocarboxylic acid and a cyclic hemiketal. It derives from a hydride of a friedelane.


The molecule <smiles>C([C@H](C(=O)O)N)Cl</smiles> is a 3-chloroalanine that has S configutation at the chiral centre. It has a role as an EC 2.3.1.50 (serine C-palmitoyltransferase) inhibitor. It is a D-alanine derivative and a 3-chloroalanine. It is an enantiomer of a 3-chloro-L-alanine. It is a tautomer of a 3-chloro-D-alanine zwitterion.


The molecule <smiles>COc1cc2C[C@H](C)[C@@H](C)C(=O)c2cc1O</smiles> <smiles>COc1cc2C[C@H](C)[C@@H](C)C(=O)c2cc1O</smiles> is A lignan that is 3,4-dihydronaphthalen-1(2H)-one substituted by a hydroxy group at position 7, a methoxy group at position 6 and methyl groups at positions 2 and 3 (the 2R,3S-stereoisomer). It has been isolated from the bark of Machilus robusta. It has the role of plant metabolite . It is also related to or classified as guaiacols  . It is also related to or classified as lignan  . It is also related to or classified as tetralins .


The molecule <smiles>CCC(=O)O</smiles> is a short-chain saturated fatty acid comprising ethane attached to the carbon of a carboxy group. It has a role as an antifungal drug. It is a short-chain fatty acid and a saturated fatty acid. It is a conjugate acid of a propionate.


The molecule <smiles>CC(=CCC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)O)C</smiles> is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 4' and a prenyl group at position 3'. It has a role as an antibacterial agent, a platelet aggregation inhibitor and a metabolite. It is a polyphenol and a member of chalcones. It derives from a trans-chalcone.


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CCCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)OCC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)C5=CN=CC=C5</smiles> is a hexapeptide consisting of L-tyrosine, L-lysine, L-histidine, L-proline and L-isoleucine amino acid residues coupled in sequence and in which the amino group of the L-tyrosyl residue is substituted by a (pyridin-3-ylcarbonyl)nitrilo group and in which the L-lysyl side chain amino group is substituted by a {N(2)-[(benzyloxy)carbonyl]-L-arginyl}nitrilo group. It is a potent angiotensin II receptor type 2 (AT2 receptor) agonist. It has a role as an angiotensin receptor agonist, a vasodilator agent, an antineoplastic agent, an anti-inflammatory agent and a neuroprotective agent. It is an oligopeptide, a benzyl ester and a pyridinecarboxamide.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCC(=O)[O-]</smiles> is a hexadecenoate that is the conjugate base of (7Z)-hexadecenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (Z)-hexadec-7-enoic acid.


The molecule <smiles>OC(=O)CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1</smiles> <smiles>OC(=O)CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1</smiles> is A monocarboxylic acid that is (4-hydroxy-3,5-diiodophenyl)acetic acid in which the phenolic hydroxy group has been replaced by a 4-hydroxy-3-iodophenoxy group. It is a thyroid hormone analogue that has been used in the treatment of thyroid hormone resistance syndrome. It has the role of antiviral agent . It has the role of nutraceutical . It has the role of thyroid hormone . It has the role of anti-obesity agent . It has the role of EC 1.3.5.2 [dihydroorotate dehydrogenase (quinone)] inhibitor . It has the role of human metabolite .  It is also related to or classified as phenols  .  It is also related to or classified as organoiodine compound  . It is also related to or classified as monocarboxylic acid , aromatic ether .


The molecule <smiles>CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)O)C(=O)OC</smiles> is an organic heteropentacyclic compound that is coronaridine in which the hydrogen of the indole moiety that is para- to the indole nitrogen has been replaced by a hydroxy group. It has a role as a plant metabolite and a phytoestrogen. It is an organic heteropentacyclic compound, a monoterpenoid indole alkaloid, a methyl ester, a tertiary amino compound, a secondary amino compound and an alkaloid ester. It derives from a (-)-coronaridine. It is a conjugate base of a 10-hydroxycoronaridine(1+).


The molecule <smiles>COc1cc2C[C@@H](C)[C@H](C)[C@@H](c3ccc(O[C@H](C)[C@@H](O)c4ccc(O)c(OC)c4)c(OC)c3)c2cc1O</smiles> <smiles>COc1cc2C[C@@H](C)[C@H](C)[C@@H](c3ccc(O[C@H](C)[C@@H](O)c4ccc(O)c(OC)c4)c(OC)c3)c2cc1O</smiles> is A  neolignan isolated from the barks of Machilus robusta. It has the role of plant metabolite . It is also related to or classified as guaiacols  . It is also related to or classified as neolignan .


The molecule <smiles>NC(CC(=O)c1cccc2OC3=C(Nc12)c1c(O)cc(nc1C(=O)C3)C(O)=O)C(O)=O</smiles> <smiles>NC(CC(=O)c1cccc2OC3=C(Nc12)c1c(O)cc(nc1C(=O)C3)C(O)=O)C(O)=O</smiles> is 5,12-dihydroxanthommatin. It is a conjugate acid of 5,12-dihydroxanthommatin(1-) . It is also related to or classified as xanthommatins .


The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)C(=O)O)O)C)C</smiles> is a steroid acid that is 4beta,14-dimethyl-5alpha,9beta-9,19-cyclocholest-24-en-3beta-ol in which the 4alpha hydrogen has been replaced by a carboxy group. It is a monocarboxylic acid, a steroid acid, a pentacyclic triterpenoid, a 3beta-hydroxy steroid, a 3beta-sterol, a member of phytosterols and a member of cyclopropanes. It is a conjugate acid of a 3beta-hydroxy-9beta-9,19-cyclolanost-24-en-28-oate.


The molecule <smiles>CCC(C(=O)NCC1=CC=CC=C1)OC2=CC(=C(C=C2)F)C(F)(F)F</smiles> is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 2-[4-fluoro-3-(trifluoromethyl)phenoxy]butyric acid with the amino group of benzylamine. It is a monocarboxylic acid amide, an aromatic ether, a member of monofluorobenzenes and a member of (trifluoromethyl)benzenes. It derives from a benzylamine.


The molecule <smiles>C1C[C@@](C(=O)N[C@@H]1C(=O)O)(CN)O</smiles> is a delta-lactam that is L-pipecolic acid carrying additional hydroxy and aminomethyl substituents at position 5 as well as an oxo substituent at position 6. It has a role as a bacterial metabolite. It is a delta-lactam, a N-acyl-L-alpha-amino acid and an amino alcohol. It derives from a L-pipecolic acid.


The molecule <smiles>C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)C)O2)C(C)(C)O</smiles> is a triterpene glycoside that consists of cimigenol attached to a beta-D-glucopyranosyl-(1->3)-beta-D-xylopyranosyl moiety at position 3 via a beta-glycosidic linkage (the 23R,24S stereoisomer). It is isolated from the aerial parts of Cimicifuga foetida and exhibits significant immunosuppressive effect. It has a role as an immunosuppressive agent and a plant metabolite. It is a triterpenoid saponin, a disaccharide derivative, a diol, a bridged compound, an oxacycle, a tertiary alcohol and a secondary alcohol. It derives from a cimigenol. It derives from a hydride of a cycloartane.


The molecule <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@@H]1OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)CO</smiles> <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@@H]1OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)CO</smiles> is A glycosyl alditol consisting of beta-D-galactopyranose and D-galactitol joined in sequence by a (1->6) glycosidic bond. Its functional parent is galactitol . Its functional parent is beta-D-galactose . It is also related to or classified as glycosyl alditol .


The molecule <smiles>COc1cc(C[C@H](C)[C@H](C)Cc2cc(OC)c(O[C@@H](C)[C@@H](O)c3ccc(O)c(OC)c3)c(OC)c2)ccc1O</smiles> <smiles>COc1cc(C[C@H](C)[C@H](C)Cc2cc(OC)c(O[C@@H](C)[C@@H](O)c3ccc(O)c(OC)c3)c(OC)c2)ccc1O</smiles> is A  neolignan isolated from the barks of Machilus robusta. It has the role of plant metabolite . It is also related to or classified as guaiacols  . It is also related to or classified as neolignan .


The molecule <smiles>C(C(C(=O)[O-])O)OP(=O)(O)[O-]</smiles> is a phosphoglycerate obtained by deprotonation of the carboxy group and one of the phosphate OH groups of 3-phosphoglyceric acid. It is a phosphoglycerate and a 3-phosphoglycerate. It is a conjugate base of a 3-phosphoglyceric acid. It is a conjugate acid of a 3-phosphoglycerate(3-).


The molecule <smiles>O([C@H]1[C@H](O)[C@H](OC(O)[C@H]1O)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@H](OC(O)[C@H]1O)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosylmannose consisting of a beta-D-galactopyranose residue and a D-mannopyranose residue joined in sequence by a (1->3) glycosidic bond. Its functional parent is beta-D-galactose . Its functional parent is D-mannopyranose . It is also related to or classified as glycosylmannose .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCC(=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 (17Z,20Z,23Z,26Z)-3-oxodotriacontatetraenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (17Z,20Z,23Z,26Z)-3-oxodotriacontatetraenoyl-CoA(4-).


The molecule <smiles>CC/C=C\\C/C=C\\CCCCCCCC(=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 polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (9Z,12Z)-pentadecadienoyl; major species at pH 7.3. It is a conjugate base of a (9Z,12Z)-pentadecadienoyl-CoA.


The molecule <smiles>C1=CC2=C(C=C1Br)NC=C2C[C@@H](C(=O)[O-])[NH3+]</smiles> is the L-alpha-amino acid zwitterion that results from the transfer of a proton from the carboxylic acid group to the alpha-amino group of L-6'-bromotryptophan. The major species at pH 7.3. It is a L-alpha-amino acid zwitterion and an aromatic L-alpha-amino acid zwitterion. It is a tautomer of a L-6'-bromotryptophan.


The molecule <smiles>Oc1ccc2nc(Cl)ccc2c1</smiles> <smiles>Oc1ccc2nc(Cl)ccc2c1</smiles> is A monohydroxyquinoline that is 6-hydroxyquinoline in which the hydrogen at position 2 is replaced by a chlorine. It is also related to or classified as organochlorine compound  . It is also related to or classified as monohydroxyquinoline .


The molecule <smiles>C1[C@@H]([C@@H]([C@H](C(O1)O)OP(=O)(O)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)O)O</smiles> is a member of the class of agrocinopines that consists of sucrose and L-arabinose units joined via a phosphodiester linkage between position 4(F) of sucrose and position 2 of arabinose. It has a role as a plant metabolite. It derives from a sucrose and a L-arabinopyranose.


The molecule <smiles>COc1cc(C[C@H](C)[C@H](C)Cc2cc(OC)c(O[C@H](C)[C@@H](O)c3ccc(O)c(OC)c3)c(OC)c2)ccc1O</smiles> <smiles>COc1cc(C[C@H](C)[C@H](C)Cc2cc(OC)c(O[C@H](C)[C@@H](O)c3ccc(O)c(OC)c3)c(OC)c2)ccc1O</smiles> is A neolignan isolated from the bark of Machilus robusta. It has the role of plant metabolite .  It is also related to or classified as phenols  . It is also related to or classified as neolignan , dimethoxybenzene .


The molecule <smiles>CCN\\1C2=C(C3=C(C=C2)C(=CC(=C3)S(=O)(=O)[O-])S(=O)(=O)[O-])C(/C1=C\\C=C\\C=C\\C=C\\C4=[N+](C5=C(C4(C)C)C=C(C=C5)NC(=O)CI)C)(C)C</smiles> is an anionic unsymmetrical C7 cyanine dye having differentially substituted indoleinine groups at each end. It has a role as a fluorochrome. It is an organosulfonate oxoanion, an indolium ion and a cyanine dye.


The molecule <smiles>C[N+](C)(C)C(CCC1=NC=C(N1)C[C@@H](C(=O)O)N)C(=O)[O-]</smiles> is a L-histidine derivative that is L-histidine substituted at poisition 2 (on the imidazole ring) by a 3-carboxylato-3-(trimethylammonio)propyl group. It is an amino-acid betaine, a L-histidine derivative and a non-proteinogenic L-alpha-amino acid.


The molecule <smiles>C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O</smiles> is a proanthocyanidin consisting of two molecules of (-)-epicatechin joined by a bond between positions 4 and 8' in a beta-configuration. Procyanidin B2 can be found in Cinchona pubescens (Chinchona, in the rind, bark and cortex), in Cinnamomum verum (Ceylon cinnamon, in the rind, bark and cortex), in Crataegus monogyna (Common hawthorn, in the flower and blossom), in Uncaria guianensis (Cat's claw, in the root), in Vitis vinifera (Common grape vine, in the leaf), in Litchi chinensis (litchi, in the pericarp), in the apple, in Ecdysanthera utilis and in red wine. It has a role as a metabolite and an antioxidant. It is a hydroxyflavan, a proanthocyanidin, a biflavonoid and a polyphenol. It derives from a (-)-epicatechin.


The molecule <smiles>Clc1ccc2cc(OCc3ccccc3)ccc2n1</smiles> <smiles>Clc1ccc2cc(OCc3ccccc3)ccc2n1</smiles> is 6-(benzyloxy)-2-chloroquinoline.  It is also related to or classified as organochlorine compound  . It is also related to or classified as quinolines .


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


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO[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)O)O)O)O)O</smiles> is a linear amino trisaccharide consisting of N-acetyl-beta-D-glucosamine at the reducing end having a beta-D-galactosyl-(1->4)-beta-D-glucosyl group attached at the 6-position. It is an amino trisaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CC(C)[C@@H]1CC[C@H](C)[C@@]11CC=C(C)C(=O)C1</smiles> <smiles>CC(C)[C@@H]1CC[C@H](C)[C@@]11CC=C(C)C(=O)C1</smiles> is (-)-Acorenone. It has the role of metabolite . It is also related to or classified as enol ether  . It is also related to or classified as enone  .


The molecule <smiles>C1=CC=C(C=C1)OC2=CC=CC=C2</smiles> is an aromatic ether in which the oxygen is attached to two phenyl substituents. It has been found in muscat grapes and vanilla. It has a role as a plant metabolite.


The molecule <smiles>CC(C)CCCCCCCCCCC[C@@H](O)[C@@H](N)CO</smiles> <smiles>CC(C)CCCCCCCCCCC[C@@H](O)[C@@H](N)CO</smiles> is A sphingoid that is hexadecasphinganine substituted at position 15 by a methyl group.  It is also related to or classified as sphingoid  . It is also related to or classified as aminodiol .


The molecule <smiles>CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.C1=CC2=C(C=C1C(=O)O)OC(=N2)C3=CC(=CC(=C3)Cl)Cl</smiles> is an organoammonium salt obtained by combining tafamidis with one molar equivalent of 1-deoxy-1-(methylamino)-D-glucitol. Used for the amelioration of transthyretin-related hereditary amyloidosis. It has a role as a central nervous system drug. It contains a tafamidis(1-).


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)C</smiles> <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)C</smiles> is an alpha-L-Fucp-(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 alpha-L-fucose . It is also related to or classified as alpha-L-Fucp-(1->2)-D-Glcp  .


The molecule <smiles>C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCCCCCCC(=O)O</smiles> is an O-acylcarnitine having sebacoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, a carboxylic ester and an ammonium betaine. It derives from a carnitine.


The molecule <smiles>CC1=CC=C(CC1)[C@]2(CCCC2(C)C)C</smiles> is a sesquiterpene that consists of cyclohexa-1,3-diene bearing a methyl substituent at position 1 and an (S)-1,2,2-trimethylcyclopent-1-yl group at position 4. It has a role as a plant metabolite. It is a sesquiterpene and an alicyclic compound.


The molecule <smiles>CC(C)[C@@H]1CC[C@@](C)(C=C)C(=C(C)C)C1=O</smiles> <smiles>CC(C)[C@@H]1CC[C@@](C)(C=C)C(=C(C)C)C1=O</smiles> is (-)-Isoshyobunone. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>CC(O)C(O)C1CNc2nc(N)[nH]c(=O)c2N1</smiles> <smiles>CC(O)C(O)C1CNc2nc(N)[nH]c(=O)c2N1</smiles> is 5,6,7,8-tetrahydrobiopterin. It has the role of coenzyme . It has the role of prosthetic group . It has the role of nutraceutical . It has the role of human metabolite .  It is also related to or classified as diol  . It is also related to or classified as biopterins , tetrahydropterin .


The molecule <smiles>[C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)OP(=O)(O)O)C(=O)O)O)O</smiles> is an uronic acid phosphate that is alpha-D-galacturonic acid carrying a phosphate group at position 1. It has a role as a plant metabolite. It derives from an alpha-D-galacturonic acid. It is a conjugate acid of a 1-phosphonato-alpha-D-galacturonate(3-).


The molecule <smiles>CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=[NH+]CC)C=C3O2)C)CCC(=O)O.[O-]Cl(=O)(=O)=O</smiles> is a monocarboxylic acid, a xanthene dye and an organic perchlorate salt. It has a role as a fluorochrome. It contains an ATTO 520-2(1+).


The molecule <smiles>CC(C(=O)O)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 a member of the class of malonyl-CoAs that is malonyl-CoA carrying a methyl group on the malony side chain. It has a role as a human metabolite. It derives from a methylmalonic acid. It is a conjugate acid of a methylmalonyl-CoA(5-).


The molecule <smiles>C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@H](CC(=O)[O-])N</smiles> is a beta-amino-acid anion obtained by deprotonation of the side-chain carboxy group of N-(alpha-L-aspartyl)-2-naphthylamine. It is a conjugate base of a N-(alpha-L-aspartyl)-2-naphthylamine.


The molecule <smiles>C1C2=CC=CC=C2C(=O)O1</smiles> is a gamma-lactone that is 1,3-dihydro-2-benzofuran in which the hydrogens at position 1 are replaced by an oxo group. It is a gamma-lactone and a member of 2-benzofurans.


The molecule <smiles>CC(C)[C@@H]1CC\C(C)=C\CCC(=C)CC1=O</smiles> <smiles>CC(C)[C@@H]1CC\C(C)=C\CCC(=C)CC1=O</smiles> is (+)-Preisocalamenediol. It has the role of metabolite . It is also related to or classified as germacrane sesquiterpenoid .


The molecule <smiles>CCCCCC(=O)/C=C/CO</smiles> is a medium-chain fatty alcohol that is (E)-non-2-en-1-ol which is substituted with an oxo group at position 4. It has a role as a mouse metabolite. It is a medium-chain primary fatty alcohol, an enone and a primary allylic alcohol.


The molecule <smiles>C(C(=O)[O-])[NH2+]CP(=O)(O)[O-]</smiles> is an organophosphate oxoanion obtained by the deprotonation of the carboxy and one of the phosphate OH groups as well as protonation of the amino group of glyphosate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a glyphosate. It is a conjugate acid of a glyphosate(2-).


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)CCCCCCCCCCCCCCC</smiles> is a phosphatidylinositol mannoside having two alpha-D-mannosyl residues attached at the 2- and 6-positions of the inositol and a 1,2-di-O-hexadecanoyl-sn-glycero-3-phosphono group at the 1-position. It has a role as an epitope.


The molecule <smiles>C[C@@H]1C[C@@](C(=O)O[C@@H]2CCN(C/C=C(\\C2=O)/COC(=O)[C@]1(C)O)C)([C@@H](C)Cl)O</smiles> is a pyrrolizine alkaloid that is produced by a hybrid species of Jacobaea. It has a role as a Jacobaea metabolite. It is a diol, an enone, an organic heterobicyclic compound, a tertiary amino compound, an organochlorine compound, a pyrrolizine alkaloid and a macrocyclic lactone.


The molecule <smiles>CCO[C@@H](CC1=CC=C(C=C1)O)C2=CC(=C(C(=C2)OC)O)O</smiles> is a diphenylethane that is 1,2-dihydrostilbene substituted by hydroxy groups at positions 3, 4 and 4', a methoxy group at position 5 and an ethoxy group at alpha-position (the S stereoisomer). It is isolated from the stems of Dendrobium candidum and exhibits antioxidant activity. It has a role as a metabolite and a radical scavenger. It is a member of catechols, a diphenylethane and a member of methoxybenzenes. It derives from a hydride of a 1,2-dihydrostilbene.