The molecule <smiles>C1CCC(C1)(C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CCCCN4[C@H]3CO)C(=O)C5=CC(=CC=C5)F)O</smiles> <smiles>C1CCC(C1)(C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CCCCN4[C@H]3CO)C(=O)C5=CC(=CC=C5)F)O</smiles> is (3-fluorophenyl)-[(8R,9S,10R)-9-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1=NC(=C(N1C(=O)N)N)C#N</smiles> is an aminoimidazole that is 5-amino-1H-imidazole which is substituted at positions 1 and 4 by aminocarbonyl and cyano groups, respectively. It is an aminoimidazole, a nitrile and a primary amino compound.


The molecule <smiles>C[C@H](N)C[C@@H](N)C(O)=O</smiles> <smiles>C[C@H](N)C[C@@H](N)C(O)=O</smiles> is the (2R,4S)-diastereomer of 2,4-diaminopentanoic acid. It is a conjugate acid of (2R,4S)-2,4-diaminopentanoate . It is also related to or classified as 2,4-diaminopentanoic acid  .


The molecule <smiles>CC(C)NC(=O)N1CC2(C1)[C@@H]([C@@H](N2CCC(F)(F)F)CO)C3=CC=CC=C3</smiles> <smiles>CC(C)NC(=O)N1CC2(C1)[C@@H]([C@@H](N2CCC(F)(F)F)CO)C3=CC=CC=C3</smiles> is (2R,3R)-2-(hydroxymethyl)-3-phenyl-N-propan-2-yl-1-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>COC1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O</smiles> is inosine carrying a methyl substituent on the oxygen at position 6 on the hypoxanthine ring. It has a role as a metabolite. It derives from an inosine.


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/[C@@H]1[C@H]([C@]1(C)CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)COP(=O)(O)OP(=O)(O)O)/C)/C)/C)C</smiles> is the (1R,2R,3R)-diastereomer of prephytoene diphosphate. It is a conjugate acid of a (1R,2R,3R)-prephytoene diphosphate(3-). It is an enantiomer of a (1S,2S,3S)-prephytoene diphosphate.


The molecule <smiles>C[C@H](N)C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@H](N)C(O)=O)C(=O)N[C@H](C)C(O)=O)C(O)=O</smiles> <smiles>C[C@H](N)C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@H](N)C(O)=O)C(=O)N[C@H](C)C(O)=O)C(O)=O</smiles> is A tetrapeptide comprising L-alanyl, gamma-D-glutamyl, meso-diaminopimelyl and L-alanine units in a linear sequence. It is a conjugate acid of L-Ala-gamma-D-Glu-meso-Dap-D-Ala(1-) . It is also related to or classified as tetrapeptide  .


The molecule <smiles>O([C@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O)[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](O)[C@H](O)[C@@H](O)[C@@H]1O)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is an alpha-D-galactoside that is 1D-chiro-inositol having an alpha-D-galactosyl residue attached at position 2 via a glycosidic linkage. It has the role of plant metabolite . Its functional parent is 1D-chiro-inositol . It is also related to or classified as alpha-D-galactoside  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>C(CNC(=S)[S-])NC(=S)[S-]</smiles> is a member of the class of dithiocarbamate anions resulting from the deprotonation of both of the dithiocarbamic acid moieties of ethylenebis(dithiocarbamic acid). The major species at pH 7.3. It is a conjugate base of an ethylenebis(dithiocarbamic acid).


The molecule <smiles>OC[C@H]1O[C@](O)(CO)[C@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@](O)(CO)[C@H](O)[C@H]1O</smiles> is A D-sorbofuranose with a beta-configuration at the anomeric center. It is also related to or classified as D-sorbofuranose  .


The molecule <smiles>ClC1=CC=2C(=NC(C=3SC=C(N3)C=4N(C(=C([S@@](=O)C)C(C4OC)=O)C(=O)NCCO)C)=CC2)C=C1</smiles> <smiles>ClC1=CC=2C(=NC(C=3SC=C(N3)C=4N(C(=C([S@@](=O)C)C(C4OC)=O)C(=O)NCCO)C)=CC2)C=C1</smiles> is Lodopyridone C.  It is also related to or classified as organochlorine compound  . It is also related to or classified as quinolines .


The molecule <smiles>C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C)OC1</smiles> is a spirostanyl glycoside that is smilagenin attached to a O-beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranosyl residue at position 3 via a glycosidic linkage. Isolated from Yucca gloriosa and Yucca guatemalensis, it exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is an organic heterohexacyclic compound, an oxaspiro compound, a spirostanyl glycoside and a trisaccharide derivative. It derives from a (25R)-5beta-spirostan-3beta-ol.


The molecule <smiles>COC1=CC(NC2=C3N=CNC3=NC(F)=N2)=CC=C1</smiles> <smiles>COC1=CC(NC2=C3N=CNC3=NC(F)=N2)=CC=C1</smiles> is A member of the class of 6-aminopurines that is 9H-purine substituted by fluoro and (3-methoxyphenyl)amino groups at positions 2 and 6, respectively. It is a plant growth regulator developed by Syngenta crop protection AG and an inhibitor of cytokinin oxidase/dehydrogenase 2. It has the role of cytokinin . It has the role of plant growth regulator . It is also related to or classified as 6-aminopurines  .  It is also related to or classified as organofluorine compound  . It is also related to or classified as monomethoxybenzene .


The molecule <smiles>CC(C)N(C1=CC=C(C=C1)F)C(=O)C(=O)O</smiles> is a monocarboxylic acid that is oxoacetic acid substituted by a (4-fluorophenyl)(propan-2-yl)amino group at position 2. It is a metabolite of the herbicide flufenacet. It is an aromatic amide, a member of monofluorobenzenes and a monocarboxylic acid.


The molecule <smiles>C1CN(CCN(CCN(CCN1CC(=O)O)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]</smiles> is a gadolinium coordination entity consisting of DOTA in which the four amino groups are bound to a central gadolinium atom. It is used (as its meglumine salt) in magnetic resonance imaging (MRI) in brain (intracranial), spine and associated tissues of patients ages 2 years and older, to detect and visualise areas with disruption of the blood brain barrier and/or abnormal vascularity of the central nervous system. It has a role as a MRI contrast agent. It is a conjugate acid of a gadoterate.


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC)[C@@H](C)CO</smiles> is N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC1(C=CC2=C(O1)C=C(C3=C2OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)C</smiles> is an extended flavonoid that is 4H,8H-pyrano[2,3-f]chromen-4-one substituted by a 3,4-dihydroxyphenyl group at position 2, hydroxy group at position 5 and geminal methyl groups at position 8. It is isolated from the roots of Artocarpus chama and exhibits cytotoxicity against a panel of human tumour cell lines like breast adenocarcinoma, ovarian carcinoma, ileocecal carcinoma and melanoma. It has a role as a metabolite and an antineoplastic agent. It is a trihydroxyflavone, an extended flavonoid and a pyranochromane.


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)[O-])NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC[NH+]=C(N)N)NC(=O)[C@H](CC(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion that is the dizwitterionic form of Ile(5)-angiotensin II having both carboxy groups deprotonated and the aspartyl amino group and arginine side-chain protonated. It has a role as a human metabolite. It is a tautomer of an Ile(5)-angiotensin II.


The molecule <smiles>CCCCCCCCCC\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCC\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A tetradecenoyl-CoA having cis-tetradec-3-enoyl as the S-acyl group. Its functional parent is coenzyme A . It is a conjugate acid of cis-tetradec-3-enoyl-CoA(4-) .  It is also related to or classified as 11,12-saturated fatty acyl-CoA  . It is also related to or classified as tetradecenoyl-CoA .


The molecule <smiles>C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CNC)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CNC)[C@H](C)CO</smiles> is N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@H](N[C@@H]2CO)CN(CC(C)C)C(=O)C3=CC=CC=N3</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@H](N[C@@H]2CO)CN(CC(C)C)C(=O)C3=CC=CC=N3</smiles> is LSM-38786. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)([O-])[O-])O)O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 5-phosphate(3-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate.


The molecule <smiles>C[C@]12CC=C3C=C4[C@H]([C@@H]([C@H](C[C@]45CC[C@@]3([C@@H]1CC(=O)[C@@H]2C6=CC7=C(C=C6)C=CN=C7)O5)N(C)C)O)O</smiles> is a member of the class of cortistatins that is cortistatin A in which the hydrogens at position 16 have been replaced by an oxo group. It is a member of cortistatins, a diol, a cyclic ketone and a secondary alcohol. It derives from a cortistatin B.


The molecule <smiles>C1CN=C(N1)NC2=C(C=C(C=C2Cl)N)Cl.Cl</smiles> is the hydrochloride salt of apraclonidine. It has a role as an alpha-adrenergic agonist and an antiglaucoma drug. It contains an apraclonidine.


The molecule <smiles>CC1=CC(=C(C2=C1O[C@](CC2)(C)CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)C)O</smiles> is a tocotrienol that is chroman-6-ol substituted by methyl groups at positions 2, 5 and 8 and a farnesyl chain at position 2. It has been isolated from various cultivars of wheat. It has a role as a plant metabolite. It is a tocotrienol and a vitamin E.


The molecule <smiles>CC[C@H](C)/C=C(\\C)/C=C/C1=CC2=C(C(=O)[C@]([C@H](C2=CO1)CC(=O)C)(C)O)Cl</smiles> is an azaphilone that is 7,8-dihydro-6H-isochromen-6-one substituted by a chloro group at position 5, a 3,5-dimethylhepta-1,3-dien-1-yl group at position 3, a hydroxy group at position 7, a methyl group at position 7 and a 2-oxopropyl group at position 8. Isolated from Chaetomium cupreum, it exhibits antifungal activity. It has a role as an antifungal agent and a Chaetomium metabolite. It is an azaphilone, an enone, a methyl ketone, an organochlorine compound and a tertiary alpha-hydroxy ketone.


The molecule <smiles>N[C@@H](COP(O)(=O)OCC(O)CO)C(O)=O</smiles> <smiles>N[C@@H](COP(O)(=O)OCC(O)CO)C(O)=O</smiles> is A L-serine derivative consisting of L-serine having a 1-glycerophospho group attached to the side-chain hydroxy function. It is a conjugate acid of glycerol 1-phosphoserine(1-) . It is also related to or classified as glycerol 1-phosphodiester  . It is also related to or classified as non-proteinogenic L-alpha-amino acid , L-serine derivative .


The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as heptadecanoyl and oleoyl respectively. It derives from an oleic acid and a heptadecanoic acid. It is a conjugate acid of a 1-heptadecanoyl-2-oleoyl-sn-glycero-3-phosphate(2-).


The molecule <smiles>[C@@H]1(OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@H]([C@H]1OP([O-])(=O)[O-])OP(=O)([O-])[O-])O)O</smiles> <smiles>[C@@H]1(OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@H]([C@H]1OP([O-])(=O)[O-])OP(=O)([O-])[O-])O)O</smiles> is octaanion of 1D-myo-inositol 1,2,5,6-tetrakisphosphate arising from global deprotonation of the phosphate OH groups. Major species at pH 7.3. It is also related to or classified as inositol phosphate oxoanion .


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]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O</smiles> is a derivative of vitexin having an alpha-L-rhamnosyl residue attached at the 2''-position of the glucitol moiety. It has a role as a plant metabolite. It is a C-glycosyl compound, a trihydroxyflavone and a disaccharide derivative. It derives from a vitexin. It is a conjugate acid of a vitexin 2''-O-alpha-L-rhamnoside(1-).


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CNC</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CNC</smiles> is N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C(C=C(C=C1)C=C)C</smiles> is a member of the class of styrenes that is 1,2-dimethylbenzene substituted by a vinyl group at position 4. It has a role as a plant metabolite and a volatile oil component.


The molecule <smiles>C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO</smiles> is N-[(2S,3R)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC[C@H]1CN2CCC3=C(C(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=C(CCN4)C6=CC=CC=C6N5)OC)OC)O</smiles> is a member of the class of beta-carbolines that is tubulosan bearing methoxy groups at positions 10 and 11 as well as a hydroxy group at position 9. It has a role as a plant metabolite. It is an isoquinoline alkaloid, a member of isoquinolines, an aromatic ether, a member of beta-carbolines, a secondary amino compound, a tertiary amino compound and a member of phenols. It derives from a tubulosan.


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)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]4OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)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)O)O[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)CO)O)O</smiles> is a branched amino oligosaccharide comprising a linear trisaccharide of beta-D-mannosyl and two N-acetyl-beta-D-glucosaminyl residues all linked in sequence (1->4), to the mannosyl residue of which are (1->3)- and (1->6)-linked two identical branches consisting of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and alpha-D-mannosyl residues linked in a (2->3), (1->4) and (1->2) sequence. It has a role as an epitope. It is an amino oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C[C@@H](O)[C@@H](O)[C@@H](O)C=O</smiles> <smiles>C[C@@H](O)[C@@H](O)[C@@H](O)C=O</smiles> is A deoxypentose that is aldehydo-D-ribose in which the hydroxy group at position 5 is substituted by a hydrogen. Its functional parent is D-ribose . It is also related to or classified as deoxypentose  .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])O[C@H]1C(=O)[C@@H]([C@H](O1)CO)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of trans,octacis-decaprenylphospho-beta-D-erythro-pentofuranosid-2-ulose; major species at pH 7.3. It is a conjugate base of a trans,octacis-decaprenylphospho-beta-D-erythro-pentofuranosid-2-ulose.


The molecule <smiles>CC(=CC(=O)OCC1=CC(=O)OC2=CC(=C(C=C12)OC)OC)C</smiles> is a member of the class of coumarins that consists of coumarin substituted by a senecioyloxymethyl group at position 4 and methoxy groups at positions 6 and 7. Isolated from Crinum latifolium, it exhibits anti-angiogenic activity. It has a role as a metabolite and an angiogenesis modulating agent. It is a member of coumarins, an enoate ester and an aromatic ether. It derives from a 3-methylbut-2-enoic acid.


The molecule <smiles>CC/C=C\\C[C@H]1[C@@H](O1)/C=C/C=C/C=C\\C/C=C\\CCCCCC(=O)O</smiles> is a (4Z,7Z,10Z,13Z,19Z)-16,17-epoxydocosapentaenoic acid in which the chiral centres at positions 16 and 17 both have S-configuration. An intermediate of specialized proresolving mediators It has a role as a human xenobiotic metabolite. It is a conjugate acid of a (16S,17S)-epoxy-(7Z,10Z,12E,14E,19Z)-docosapentaenoate.


The molecule <smiles>C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=CC=NC4=CC=CC=C34)O</smiles> is 8-epi-Cinchonan in which a hydrogen at position 9 is substituted by hydroxy (R configuration). A diasteroisomer of cinchonine, it occurs in the bark of most varieties of Cinchona shrubs, and is frequently used for directing chirality in asymmetric synthesis. It has a role as a metabolite. It is a cinchona alkaloid and an (8xi)-cinchonan-9-ol. It derives from a hydride of an (8S)-cinchonan.


The molecule <smiles>C1CSS[C@@H]1CCCCC(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O</smiles> is an acyclic mixed acid anhydride that results from the formal condensation of the phosphoryl group of GMP with the carboxyl group of lipoic acid. It has a role as a mammalian metabolite. It is an acyclic mixed acid anhydride, a purine ribonucleoside 5'-monophosphate and a member of dithiolanes. It derives from a (R)-lipoic acid and a guanosine 5'-monophosphate. It is a conjugate acid of a (R)-lipoyl-GMP(1-).


The molecule <smiles>OC1OC(=CC(=C1)C(O)=O)C(O)=O</smiles> <smiles>OC1OC(=CC(=C1)C(O)=O)C(O)=O</smiles> is A dicarboxylic acid comprising 2-hydroxy-2H-pyran having two carboxy groups located at the 4- and 6-positions. It is a conjugate acid of 4-carboxy-2-hydroxymuconate semialdehyde hemiacetal(2-) .   It is also related to or classified as lactol  . It is also related to or classified as pyrans , dicarboxylic acid .


The molecule <smiles>C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO</smiles> is N-[(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCN(CC)C(=O)/C(=C(\\C)/OP(=O)(OC)OC)/Cl</smiles> is a trialkyl phosphate, an organophosphate insecticide, an organochlorine insecticide and an organophosphate nematicide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide and an agrochemical. It derives from a N,N-diethyl-3-hydroxybut-2-enamide.


The molecule <smiles>C[C@@H]1C(=O)N(C[C@H]2[C@H](CC[C@@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C</smiles> <smiles>C[C@@H]1C(=O)N(C[C@H]2[C@H](CC[C@@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C</smiles> is LSM-38788. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OC(=O)[C@@](N)(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])[2H])[2H]</smiles> <smiles>OC(=O)[C@@](N)(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])[2H])[2H]</smiles> is L-valine-d8. It is also related to or classified as L-valine  . It is also related to or classified as deuterated compound .


The molecule <smiles>CC1=C(C=CC=[N+]1CC2=CN=C(N=C2N)C)CCO.[Br-]</smiles> is a pyridinium salt that is 1-(4-amino-2-methylpyrimidin-5-ylmethyl)-3-(2-hydroxyethyl)-2-methylpyridinium having bromide as the counterion. It is a pyridinium salt and an organic bromide salt. It contains a pyrithiamine.


The molecule <smiles>C(C(=O)[O-])(NC(=O)N)NC(=O)N</smiles> is a monocarboxylic acid anion that is the conjugate base of allantoic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a member of ureas and a monocarboxylic acid anion. It is a conjugate base of an allantoic acid.


The molecule <smiles>CCCC(C(=O)OCC)c1cc(OCc2ccccc2)cc(c1)-c1ccc(cc1)C(F)(F)F</smiles> <smiles>CCCC(C(=O)OCC)c1cc(OCc2ccccc2)cc(c1)-c1ccc(cc1)C(F)(F)F</smiles> is ethyl 2-[5-benzyloxy-4'-(trifluoromethyl)biphenyl-3-yl]pentanoate. It is also related to or classified as ethyl ester  . It is also related to or classified as aromatic ether , biphenylyl carboxylate ester , benzyl ether , (trifluoromethyl)benzenes .


The molecule <smiles>C[C@H](CCC[C@H](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)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)O)C</smiles> is a 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA in which the carbon at position 25 of the steroidal side chain has S configuration. It has a role as a human metabolite. It is a conjugate acid of a (25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA(4-).


The molecule <smiles>OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O</smiles> <smiles>OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O</smiles> is A maltoheptaose heptasaccharide in which the glucose residue at the reducing end is in the aldehydo open-chain form. It is also related to or classified as maltoheptaose heptasaccharide .


The molecule <smiles>OC1=C2C(=O)[C@]3(C(OC)=CC(=O)C=C3C)OC2=C(C(=C1)OC)Cl</smiles> <smiles>OC1=C2C(=O)[C@]3(C(OC)=CC(=O)C=C3C)OC2=C(C(=C1)OC)Cl</smiles> is major microspecies at pH 7.3. It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O)O</smiles> is dianion of UDP-N-acetyl-6-deoxy-beta-L-talosamine arising from deprotonation of both free diphosphate OH groups; major species at pH 7.3. It is a conjugate base of an UDP-2-acetamido-2,6-dideoxy-beta-L-talose.


The molecule <smiles>O(C1C(C2C(C3=C(C4(C(C(CC4)C(CCC=C(C)C)C(OC5OC(C(O)C(O)C5O)CO)=O)(CC3)C)C)CC2)(CC1)C)(C)C)C(=O)C</smiles> <smiles>O(C1C(C2C(C3=C(C4(C(C(CC4)C(CCC=C(C)C)C(OC5OC(C(O)C(O)C5O)CO)=O)(CC3)C)C)CC2)(CC1)C)(C)C)C(=O)C</smiles> is Tsugaric acid A 21-glucosyl ester. It is also related to or classified as triterpenoid  .


The molecule <smiles>[C@]1([C@@](C(OC1)=O)([C@@H](CCCCC(CC)C)O)[H])(CO)[H]</smiles> <smiles>[C@]1([C@@](C(OC1)=O)([C@@H](CCCCC(CC)C)O)[H])(CO)[H]</smiles> is SCB3. It is also related to or classified as primary alcohol  . It is also related to or classified as butan-4-olide .


The molecule <smiles>C[C@@]12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)OC)OC2=O)O</smiles> is a gibberellin ester that is the methyl ester of gibberellin A4. It is a gibberellin ester, a lactone and a methyl ester. It derives from a gibberellin A4.


The molecule <smiles>C1=CC=C(C=C1)CCCC(=O)O</smiles> is a monocarboxylic acid the structure of which is that of butyric acid substituted with a phenyl group at C-4. It is a histone deacetylase inhibitor that displays anticancer activity. It inhibits cell proliferation, invasion and migration and induces apoptosis in glioma cells. It also inhibits protein isoprenylation, depletes plasma glutamine, increases production of foetal haemoglobin through transcriptional activation of the gamma-globin gene and affects hPPARgamma activation. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, an antineoplastic agent, an apoptosis inducer and a prodrug. It derives from a butyric acid. It is a conjugate acid of a 4-phenylbutyrate.


The molecule <smiles>C1=CC=C(C=C1)C/C(=N/O)/SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N</smiles> is a glutathione conjugate in which the mercapto hydrogen of glutathione has been replaced by an N-hydroxy-2-phenylethanimidoyl group. It is a N-hydroxyimidothioate and a glutathione conjugate. It is a conjugate acid of a (Z)-1-(glutathione-S-yl)-2-phenylacetohydroximate(1-).


The molecule <smiles>OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O</smiles> <smiles>OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O</smiles> is A maltopentaose pentasaccharide in which the glucose residue at the reducing end is in the aldehydo open-chain form. It is also related to or classified as maltopentaose pentasaccharide .


The molecule <smiles>CC(=O)CC(=O)CC(=O)[O-]</smiles> is the conjugate base of triacetic acid; major species at pH 7.3. It is a conjugate base of a triacetic acid.


The molecule <smiles>C[C@H](C[C@H]([C@@H](C(C)(C)O)O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2[C@H](C[C@@H]5[C@]3(C4)CCC(=O)[C@@]5(C)CO)O)C)C</smiles> is a pentacyclic triterpenoid that is 9beta,19-cyclolanostane substituted by an oxo group at position 3 and hydroxy groups at positions 7, 23R*, 24S*, 25 and 28. It has been isolated from the leaves of Combretum quadrangulare. It has a role as a plant metabolite. It is a pentol, a cyclic terpene ketone, a pentacyclic triterpenoid, a 3-oxo-5alpha-steroid and a 4alpha-hydroxymethyl steroid. It derives from a hydride of a cycloartane.


The molecule <smiles>C[N+]1(CCC[C@H]1C2=CN=CC=C2)[O-]</smiles> is a nicotine N(1')-oxide resulting from the oxidation of the pyrrolidine nitrogen of (S)-nicotine; major species at pH 7.3. It derives from a (S)-nicotine.


The molecule <smiles>CC(C)(C)C1=CC(=C(C=C1)O)C(C)(C)C</smiles> is a member of the class of phenols carrying two tert-butyl substituents at positions 2 and 4. It has a role as a bacterial metabolite, an antioxidant and a marine metabolite. It is an alkylbenzene and a member of phenols.


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H]1O)n1cc(CC(N)=O)c(=O)[nH]c1=O</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H]1O)n1cc(CC(N)=O)c(=O)[nH]c1=O</smiles> is A member of the class of uridines that is uridine in which the hydrogen at position 5 of the pyrimidine ring is substituted by a 2-amino-2-oxoethyl group. It is also related to or classified as uridines .


The molecule <smiles>CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol where oleoyl and lauroyl are the 1- and 2-acyl groups respectively. It is a 1,2-diacyl-sn-glycerol and a dodecanoate ester. It derives from an oleic acid.


The molecule <smiles>CCCC(C)(CC)OC</smiles> is an ether consists of a hexane chain substituted by a methoxy and a methyl group at position 3. It has a role as a human metabolite. It derives from a hydride of a hexane.


The molecule <smiles>C1CN2[C@@H](CC2=O)SC1</smiles> is an organic heterobicyclic compound that consists of (6R)-5-thia-1-azabicyclo[4.2.0]octane bearing an 8-keto substituent. The parent of the class of cephams. It is a natural product fundamental parent, a member of cephams and a saturated organic heterobicyclic parent.


The molecule <smiles>CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C</smiles> is an O-acyl carbohydrate that consists of alpha-D-galactopyranose bearing five O-acetyl substituents. It has a role as an insulin release inhibitor. It derives from an alpha-D-galactose.


The molecule <smiles>CCOP(=O)=O.CCOP(=O)=O.CCOP(=O)=O.[Al+3]</smiles> is an aluminium salt composed of ethyl phosphonate anions and aluminium cations in a 3:1 ratio. A fungicide for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara. It has a role as an antifungal agrochemical. It contains a fosetyl(1-).


The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@](O1)([C@H](CO)O)[H])OP(=O)([O-])[O-])O[C@@H]2[C@H]([C@H]([C@@H]([C@](O2)([C@H](CO)O)[H])O)O)O)O)O[C@@H]3[C@@H](C[C@](O[C@@]3([C@@H](CO)O)[H])(OC[C@@H]4[C@@H](OP(=O)([O-])[O-])[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]5[C@H]([C@@H]([C@H]([C@H](O5)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O4)C([O-])=O)O[C@]6(C([O-])=O)C[C@@H](O)[C@H]([C@](O6)([C@H](O)CO)[H])O</smiles> <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@](O1)([C@H](CO)O)[H])OP(=O)([O-])[O-])O[C@@H]2[C@H]([C@H]([C@@H]([C@](O2)([C@H](CO)O)[H])O)O)O)O)O[C@@H]3[C@@H](C[C@](O[C@@]3([C@@H](CO)O)[H])(OC[C@@H]4[C@@H](OP(=O)([O-])[O-])[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]5[C@H]([C@@H]([C@H]([C@H](O5)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O4)C([O-])=O)O[C@]6(C([O-])=O)C[C@@H](O)[C@H]([C@](O6)([C@H](O)CO)[H])O</smiles> is major species at pH 7.3. It is also related to or classified as an L-alpha-D-Hep-(1->3)-4-O-phospho-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A(8-)  .


The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> is a lipid A comprising lipid IVA glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues and carrying an additional dodecanoyl group. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a (KDO)2-(lauroyl)-lipid IVA(6-).


The molecule <smiles>C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@H]([C@H](O2)CO)NC(=O)C3=CN=CC=C3</smiles> <smiles>C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@H]([C@H](O2)CO)NC(=O)C3=CN=CC=C3</smiles> is N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


The molecule <smiles>C1[C@@H]([C@H]([C@@H]([C@H](C1=O)O)O)O)COP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of validone 7-phosphate; major species at pH 7.3. It is a conjugate base of a validone 7-phosphate.


The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OC[C@H]2O[C@@H]([C@@H]([C@H]([C@@H]2O)O)O)O[C@H]3[C@H](O[C@@H]([C@H]([C@@H]3O)O)CO)O[C@@H]4[C@H]([C@H](O[C@@H]([C@H]4O)CO[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O[C@@H]6[C@@H]([C@H](O[C@@H]([C@H]6OP([O-])(=O)[O-])[C@H](CO[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)[C@H](CO)O)O)O)O)O)O[C@@H]8[C@@H]([C@H](O[C@@H]([C@H]8OP(=O)([O-])[O-])[C@H](CO)O)O[C@@H]9[C@@H](C[C@](O[C@@]9([C@@H](CO)O)[H])(OC[C@@H]%10[C@@H](OP(=O)([O-])[O-])[C@H](OC(C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)=O)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]%11[C@H]([C@@H]([C@H]([C@H](O%11)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O%10)C([O-])=O)O[C@]%12(C([O-])=O)C[C@@H](O)[C@H]([C@](O%12)([C@H](O)CO)[H])O)O)O)O</smiles> <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OC[C@H]2O[C@@H]([C@@H]([C@H]([C@@H]2O)O)O)O[C@H]3[C@H](O[C@@H]([C@H]([C@@H]3O)O)CO)O[C@@H]4[C@H]([C@H](O[C@@H]([C@H]4O)CO[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O[C@@H]6[C@@H]([C@H](O[C@@H]([C@H]6OP([O-])(=O)[O-])[C@H](CO[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)[C@H](CO)O)O)O)O)O)O[C@@H]8[C@@H]([C@H](O[C@@H]([C@H]8OP(=O)([O-])[O-])[C@H](CO)O)O[C@@H]9[C@@H](C[C@](O[C@@]9([C@@H](CO)O)[H])(OC[C@@H]%10[C@@H](OP(=O)([O-])[O-])[C@H](OC(C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)=O)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]%11[C@H]([C@@H]([C@H]([C@H](O%11)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O%10)C([O-])=O)O[C@]%12(C([O-])=O)C[C@@H](O)[C@H]([C@](O%12)([C@H](O)CO)[H])O)O)O)O</smiles> is A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of lipid A-core. It is also related to or classified as lipid A oxoanion .


The molecule <smiles>OC(=O)CCCCCCC/C=C\C=C\O\C=C\CCCC</smiles> <smiles>OC(=O)CCCCCCC/C=C\C=C\O\C=C\CCCC</smiles> is A divinyl ether fatty acid that is (9Z,11E,14E)-nonadeca-9,11,14-trienoic acid in which the methylene group at position 10 has been replaced by oxygen. It is a conjugate acid of etheroleate . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as divinyl ether fatty acid .


The molecule <smiles>OS(=O)(=O)ONc1ccc(cc1)-c1ccccc1</smiles> <smiles>OS(=O)(=O)ONc1ccc(cc1)-c1ccccc1</smiles> is N-hydroxy-4-aminobiphenyl O-sulfate. Its functional parent is hydroxylamine . Its functional parent is biphenyl-4-amine . It is also related to or classified as hydroxylamine O-sulfonic acid .


The molecule <smiles>C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a bile acid glycine conjugate having cholic acid as the bile acid component. It has a role as a human metabolite. It derives from a cholic acid and a glycochenodeoxycholic acid. It is a conjugate acid of a glycocholate.


The molecule <smiles>C1C2=C(C(=CC=C2)O)C(=O)C3=C1C=CC=C3O</smiles> is an anthracene compound derived by the substitution of -OH groups for hydrogen at C-1 and C-8, and with an oxo group at C-9. It has a role as an antipsoriatic. It derives from an anthrone. It is a tautomer of an anthracene-1,8,9-triol.


The molecule <smiles>CC[C@H](C)C(=O)O</smiles> is the (S)-enantiomer of 2-methylbutanoic acid. It is a conjugate acid of a (S)-2-methylbutanoate. It is an enantiomer of a (R)-2-methylbutyric acid.


The molecule <smiles>C1([C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OC[C@@H]([C@H]2O[C@@H]([C@H]([C@H]([C@@H]2OP([O-])(=O)[O-])OC3[C@@H]([C@H]([C@@H]([C@H](O3)COC4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)OC5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)OC6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@@H]([C@H](O[C@@H]([C@H]7OP(=O)([O-])[O-])[C@H](CO)O)O[C@@H]8[C@@H](C[C@](O[C@@]8([C@@H](CO)O)[H])(OC[C@@H]9[C@@H](OP(=O)([O-])[O-])[C@H](OC(C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)=O)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]%10[C@H]([C@@H]([C@H]([C@H](O%10)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O9)C([O-])=O)O[C@]%11(C([O-])=O)C[C@@H](O)[C@H]([C@](O%11)([C@H](O)CO)[H])O)O)O</smiles> <smiles>C1([C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OC[C@@H]([C@H]2O[C@@H]([C@H]([C@H]([C@@H]2OP([O-])(=O)[O-])OC3[C@@H]([C@H]([C@@H]([C@H](O3)COC4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)OC5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)OC6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@@H]([C@H](O[C@@H]([C@H]7OP(=O)([O-])[O-])[C@H](CO)O)O[C@@H]8[C@@H](C[C@](O[C@@]8([C@@H](CO)O)[H])(OC[C@@H]9[C@@H](OP(=O)([O-])[O-])[C@H](OC(C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)=O)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]%10[C@H]([C@@H]([C@H]([C@H](O%10)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O9)C([O-])=O)O[C@]%11(C([O-])=O)C[C@@H](O)[C@H]([C@](O%11)([C@H](O)CO)[H])O)O)O</smiles> is A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of galactosyl-(glucosyl)3-(heptosyl)3-(KDO)2-lipid A-bisphosphate. It is also related to or classified as lipid A oxoanion .


The molecule <smiles>C[N+](C)(C)CCOP(O)(O)=O</smiles> <smiles>C[N+](C)(C)CCOP(O)(O)=O</smiles> is the phosphate of choline; and the parent compound of the phosphocholine family. It has the role of allergen . It has the role of epitope . It has the role of hapten . It has the role of mouse metabolite . It has the role of human metabolite . It is a conjugate acid of choline phosphate(1-) . It is also related to or classified as phosphocholines .


The molecule <smiles>CCCCCC(=O)C1=C(C=C(C=C1O)O)O</smiles> is a 2-acylphloroglucinol in which the acyl group is specified as hexanoyl. It is the intermediate biosynthetic precursor for differentiation-inducing factor 1 (DIF-1). It has a role as a plant metabolite.


The molecule <smiles>C1=CC=C(C(=C1)C(=O)NCC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)O)O</smiles> is a carbohydrate acid derivative anion that is the conjugate base of salicyluric beta-D-glucuronide, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a salicyluric beta-D-glucuronide.


The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])O</smiles> is a polyunsaturated hydroxy fatty acid anion that is the conjugate base of 15(S)-HETE. It is a hydroxy fatty acid anion, a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a 15(S)-HETE.


The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OC[C@@H]([C@H]2O[C@@H]([C@H]([C@H]([C@@H]2OP([O-])(=O)[O-])O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O[C@@H]6[C@@H]([C@H](O[C@@H]([C@H]6OP(=O)([O-])[O-])[C@H](CO)O)O[C@@H]7[C@@H](C[C@](O[C@@]7([C@@H](CO)O)[H])(OC[C@@H]8[C@@H](OP(=O)([O-])[O-])[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]9[C@H]([C@@H]([C@H]([C@H](O9)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O8)C([O-])=O)O[C@]%10(C([O-])=O)C[C@@H](O)[C@H]([C@](O%10)([C@H](O)CO)[H])O)O)O</smiles> <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OC[C@@H]([C@H]2O[C@@H]([C@H]([C@H]([C@@H]2OP([O-])(=O)[O-])O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O[C@@H]6[C@@H]([C@H](O[C@@H]([C@H]6OP(=O)([O-])[O-])[C@H](CO)O)O[C@@H]7[C@@H](C[C@](O[C@@]7([C@@H](CO)O)[H])(OC[C@@H]8[C@@H](OP(=O)([O-])[O-])[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]9[C@H]([C@@H]([C@H]([C@H](O9)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O8)C([O-])=O)O[C@]%10(C([O-])=O)C[C@@H](O)[C@H]([C@](O%10)([C@H](O)CO)[H])O)O)O</smiles> is A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of galactosyl-(glucosyl)2-(heptosyl)3-(KDO)2-lipid A-bisphosphate. It is also related to or classified as lipid A oxoanion .


The molecule <smiles>[H+].COC1=CC(=CC(=C1)COC2=CC(=C(C=C2C(=O)CCC3CCN(CC3)CCNS(=O)(=O)C)Cl)N)OC</smiles> is an organic cation obtained by protonation of RS 39604. It is an ammonium ion derivative and an organic cation.


The molecule <smiles>N1([C@@H]2O[C@H](COP(=O)(O[C@@H]3[C@H](O[C@H](O[C@H]4[C@@H]([C@H]([C@@H](C[C@@H]4[NH3+])[NH3+])O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)[NH3+])O)O)[C@@H]([C@H]3O)O)C[NH3+])[O-])[C@@H](O)C2)C(NC(=O)C=C1)=O</smiles> <smiles>N1([C@@H]2O[C@H](COP(=O)(O[C@@H]3[C@H](O[C@H](O[C@H]4[C@@H]([C@H]([C@@H](C[C@@H]4[NH3+])[NH3+])O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)[NH3+])O)O)[C@@H]([C@H]3O)O)C[NH3+])[O-])[C@@H](O)C2)C(NC(=O)C=C1)=O</smiles> is 4'-(2'-deoxyuridylyl)kanamycin A(3+). Its functional parent is kanamycin A(4+) . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO</smiles> is N-[(2S,3S)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as pyrazines , ureas .


The molecule <smiles>C[C@@H]([C@H]([C@H](C(=O)COP(=O)([O-])[O-])O)O)O</smiles> is dianion of L-fuculose 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a L-fuculose 1-phosphate.


The molecule <smiles>C[C@H]([C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O</smiles> is a dipeptide obtained by formal condensation of the side-chain carboxy group of L-glutamic acid with the amino group of L-threonnine. It has a role as a human metabolite. It is a conjugate acid of a gamma-Glu-Thr(1-).


The molecule <smiles>CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O[C@H]4[C@@H]([C@H](O[C@H]([C@@H]4O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC(=O)/C(=C/C)/C)OC(=O)[C@@H](C)[C@H](C)O)O)O[C@@H]6[C@H]([C@@H]([C@H](O[C@H]6O1)C)O)O)CO)O)O)OC(=O)[C@@H](C)CC)OC(=O)[C@@H](C)CC)CO)O)O</smiles> is a resin glycoside that is the pentasaccharide derivative of jalapinolic acid. It has been isolated from Calystegia soldanella. It has a role as a metabolite. It is a macrocyclic lactone, a pentasaccharide derivative and a resin glycoside. It derives from a tiglic acid and a jalapinolic acid.


The molecule <smiles>CC(=O)OC1CCCOC1C=O</smiles> is a member of the class of oxanes that is oxane which is substituted by a formyl group at position 2 and an acetyloxy group at position 3. It is a member of oxanes, an acetate ester and an aldehyde.


The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)OO</smiles> is the (S)-enantiomer of 15-HPETE. It has a role as a mouse metabolite. It derives from an icosa-5,8,11,13-tetraenoic acid. It is a conjugate acid of a 15(S)-HPETE(1-). It is an enantiomer of a 15(R)-HPETE.


The molecule <smiles>CCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 16 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.


The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OC[C@@H]([C@H]2O[C@@H]([C@H]([C@H]([C@@H]2OP([O-])(=O)[O-])O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)O)O[C@@H]5[C@@H]([C@H](O[C@@H]([C@H]5OP(=O)([O-])[O-])[C@H](CO)O)O[C@@H]6[C@@H](C[C@](O[C@@]6([C@@H](CO)O)[H])(OC[C@@H]7[C@@H](OP(=O)([O-])[O-])[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]8[C@H]([C@@H]([C@H]([C@H](O8)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O7)C([O-])=O)O[C@]9(C([O-])=O)C[C@@H](O)[C@H]([C@](O9)([C@H](O)CO)[H])O)O)O</smiles> <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OC[C@@H]([C@H]2O[C@@H]([C@H]([C@H]([C@@H]2OP([O-])(=O)[O-])O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)O)O[C@@H]5[C@@H]([C@H](O[C@@H]([C@H]5OP(=O)([O-])[O-])[C@H](CO)O)O[C@@H]6[C@@H](C[C@](O[C@@]6([C@@H](CO)O)[H])(OC[C@@H]7[C@@H](OP(=O)([O-])[O-])[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]8[C@H]([C@@H]([C@H]([C@H](O8)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O7)C([O-])=O)O[C@]9(C([O-])=O)C[C@@H](O)[C@H]([C@](O9)([C@H](O)CO)[H])O)O)O</smiles> is A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of galactosyl-glucosyl-heptosyl-(phosphoheptosyl)2-(KDO)2-lipid A. It is also related to or classified as lipid A oxoanion .


The molecule <smiles>C1CCN2[C@H](CN(C1)CC3CCOCC3)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5F</smiles> <smiles>C1CCN2[C@H](CN(C1)CC3CCOCC3)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5F</smiles> is [(8S,9R,10R)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4OC)O</smiles> is a 17-oxo steroid that is estrone in which the hydrogen at position 4 has been replaced by a methoxy group. It has a role as an estrogen, a human metabolite, a genotoxin and a biomarker. It is a 17-oxo steroid, a 3-hydroxy steroid, an aromatic ether and a member of phenols. It derives from an estrone.


The molecule <smiles>C[C@]12CCC(=C)[C@H](C1)[C@@]3([C@]2(CCC3)C)C</smiles> <smiles>C[C@]12CCC(=C)[C@H](C1)[C@@]3([C@]2(CCC3)C)C</smiles> is (-)-beta-barbatene. It is also related to or classified as sesquiterpene  . It is also related to or classified as carbotricyclic compound .


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)OP(=O)(O)OC3=CNC4=C3C(=C(C=C4)Br)Cl</smiles> is a pyrimidine 2'-deoxyribonucleoside 3'-monophosphate that is the mono-(5-bromo-4-chloro-indol-3-yl) ester of thymidine 3'-phosphate. It has a role as a chromogenic compound. It is a bromoindole, a chloroindole and a pyrimidine 2'-deoxyribonucleoside 3'-monophosphate. It derives from a thymidine 3'-monophosphate.


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO</smiles> is N-[(2S,3S)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethyl-3-pyrazolecarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C=CC4=CC(=O)CC[C@]34C)O)C</smiles> is conjugate base of 12alpha-hydroxy-3-oxochola-4,6-dien-24-oic acid. It is a carboxylic acid anion and a steroid acid anion. It is a conjugate base of a 12alpha-hydroxy-3-oxochola-4,6-dien-24-oic acid.


The molecule <smiles>CCCCCCCCC(C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O</smiles> is a fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxydecanoyl-CoA; major species at pH 7.3. It derives from a decanoyl-CoA(4-). It is a conjugate base of a 2-hydroxydecanoyl-CoA.


The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OC[C@@H]([C@H]2O[C@@H]([C@H]([C@H]([C@@H]2OP([O-])(=O)[O-])O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@@H]4[C@@H]([C@H](O[C@@H]([C@H]4OP(=O)([O-])[O-])[C@H](CO)O)O[C@@H]5[C@@H](C[C@](O[C@@]5([C@@H](CO)O)[H])(OC[C@@H]6[C@@H](OP(=O)([O-])[O-])[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]7[C@H]([C@@H]([C@H]([C@H](O7)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O6)C([O-])=O)O[C@]8(C([O-])=O)C[C@@H](O)[C@H]([C@](O8)([C@H](O)CO)[H])O)O)O</smiles> <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OC[C@@H]([C@H]2O[C@@H]([C@H]([C@H]([C@@H]2OP([O-])(=O)[O-])O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@@H]4[C@@H]([C@H](O[C@@H]([C@H]4OP(=O)([O-])[O-])[C@H](CO)O)O[C@@H]5[C@@H](C[C@](O[C@@]5([C@@H](CO)O)[H])(OC[C@@H]6[C@@H](OP(=O)([O-])[O-])[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]7[C@H]([C@@H]([C@H]([C@H](O7)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O6)C([O-])=O)O[C@]8(C([O-])=O)C[C@@H](O)[C@H]([C@](O8)([C@H](O)CO)[H])O)O)O</smiles> is A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of glucosyl-heptosyl-(phosphoheptosyl)2-(KDO)2-lipid A. It is also related to or classified as lipid A oxoanion .


The molecule <smiles>OC[C@@]1(O)OC[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>OC[C@@]1(O)OC[C@@H](O)[C@H](O)[C@H]1O</smiles> is A D-sorbopyranose with a beta-configuration at the anomeric center. It is also related to or classified as D-sorbopyranose  .


The molecule <smiles>CC1C(=NC2=C(N1)N=C(NC2=O)N)C(C)O</smiles> is a dihydropterin that is 7,8-dihydropteridin-4-one substituted at positions 2, 6 and 7 by amino, 1-hydroxyethyl and methyl groups respectively. It has a role as a bacterial metabolite. It is a dihydropterin, an aromatic amine and a secondary alcohol.


The molecule <smiles>O1[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O[C@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O[C@H]5O[C@@H]([C@@H](N[C@H]6C=C([C@@H](O[C@H]7O[C@@H]([C@@H](O[C@H]8O[C@@H]([C@@H](NC9C=C([C@@H](O[C@H]%10O[C@@H]([C@@H](O[C@H]%11O[C@@H]([C@@H](NC%12C=C([C@@H](O)[C@@H]([C@H]%12O)O)CO)[C@@H]([C@H]%11O)O)C)[C@@H]([C@H]%10O)O)CO)[C@@H]([C@H]9O)O)CO)[C@@H]([C@H]8O)O)C)[C@@H]([C@H]7O)O)CO)[C@@H]([C@H]6O)O)CO)[C@@H]([C@H]5O)O)C)[C@@H]([C@H]4O)O)CO)[C@@H]([C@H]3O)O)CO</smiles> <smiles>O1[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O[C@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O[C@H]5O[C@@H]([C@@H](N[C@H]6C=C([C@@H](O[C@H]7O[C@@H]([C@@H](O[C@H]8O[C@@H]([C@@H](NC9C=C([C@@H](O[C@H]%10O[C@@H]([C@@H](O[C@H]%11O[C@@H]([C@@H](NC%12C=C([C@@H](O)[C@@H]([C@H]%12O)O)CO)[C@@H]([C@H]%11O)O)C)[C@@H]([C@H]%10O)O)CO)[C@@H]([C@H]9O)O)CO)[C@@H]([C@H]8O)O)C)[C@@H]([C@H]7O)O)CO)[C@@H]([C@H]6O)O)CO)[C@@H]([C@H]5O)O)C)[C@@H]([C@H]4O)O)CO)[C@@H]([C@H]3O)O)CO</smiles> is Trestatin C. It is also related to or classified as glycoside  . It is also related to or classified as amino cyclitol .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)O)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O</smiles> is an amino pentasaccharide that is beta-D-Galp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-GalpNAc in which the beta-D-galactosyl group attached by a (1->4) linkage to an acetamidoglucopyranosyl group has glycosylated at its 3-hydroxy group by an alpha-D-galactopyransyl group. It is an amino sugar, an amino pentasaccharide and a member of acetamides. It derives from a beta-D-Galp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-GalpNAc.


The molecule <smiles>[O-]S(=O)(=O)[O-].[Mn+2]</smiles> is a metal sulfate in which the metal component is manganese in the +2 oxidation state. It has a role as a nutraceutical. It is a metal sulfate and a manganese molecular entity. It contains a manganese(2+).


The molecule <smiles>[H][C@]12CC(=O)N1[C@@H]([C@@H](CC[NH3+])O2)C([O-])=O</smiles> <smiles>[H][C@]12CC(=O)N1[C@@H]([C@@H](CC[NH3+])O2)C([O-])=O</smiles> is zwitterionic form of dihydroclavaminic acid. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>CC1=C(C=C(OC1=O)/C=C/C(=C/C(=O)C)/C)OC</smiles> is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4, a methyl group at position 3 and a 3-methyl-5-oxohexa-1,3-dien-1-yl group at position 6. It has been isolated from an endophytic fungus Aspergillus niger. It has a role as an Aspergillus metabolite and an antineoplastic agent. It is a member of 2-pyranones and a methyl ketone.


The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)[C@H](CO)O)O)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@@H]4[C@@H]([C@H](O[C@@H]([C@H]4OP(=O)([O-])[O-])[C@H](CO)O)O[C@@H]5[C@@H](C[C@](O[C@@]5([C@@H](CO)O)[H])(OC[C@@H]6[C@@H](OP(=O)([O-])[O-])[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]7[C@H]([C@@H]([C@H]([C@H](O7)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O6)C([O-])=O)O[C@]8(C([O-])=O)C[C@@H](O)[C@H]([C@](O8)([C@H](O)CO)[H])O)O</smiles> <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)[C@H](CO)O)O)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@@H]4[C@@H]([C@H](O[C@@H]([C@H]4OP(=O)([O-])[O-])[C@H](CO)O)O[C@@H]5[C@@H](C[C@](O[C@@]5([C@@H](CO)O)[H])(OC[C@@H]6[C@@H](OP(=O)([O-])[O-])[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]7[C@H]([C@@H]([C@H]([C@H](O7)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O6)C([O-])=O)O[C@]8(C([O-])=O)C[C@@H](O)[C@H]([C@](O8)([C@H](O)CO)[H])O)O</smiles> is A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of glucosyl-(heptosyl)2-4-phosphoheptosyl-(KDO)2-lipid A. It is also related to or classified as lipid A oxoanion .


The molecule <smiles>OC(=O)[C@@H](N)CC1=C(C(=C(O)C(=C1[2H])[2H])[2H])[2H]</smiles> <smiles>OC(=O)[C@@H](N)CC1=C(C(=C(O)C(=C1[2H])[2H])[2H])[2H]</smiles> is L-tyrosine-d4. It is also related to or classified as L-tyrosine  . It is also related to or classified as deuterated compound .


The molecule <smiles>CC(=CCC1(C(=C(C(=C(C1=O)C(=O)C)O)CC2=C3C(=C(C(=C2O)C(=O)C)O)C=CC(O3)(C)C)O)C)C</smiles> is a chromenol that is a derivative of filicinic acid and is isolated from the stems and leaves of Hypericum drummondii. It has been found to exhibit antibacterial activity against Gram-positive bacteria Staphylococcus aureus and Bacillus subtilis and the acid fast bacterium Mycobacterium smegmatis. It has a role as a metabolite and an antibacterial agent. It is a chromenol, an enol, an enone, a methyl ketone and an aromatic ketone. It derives from a filicinic acid.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O</smiles> is an amino disaccharide consisting of beta-D-galactose linked via a (1->3)-glycosidic bond to N-acetyl-beta-D-glucosamine. beta-D-Galp-(1->3)-beta-D-GlcpNAc in which the configuration at the reducing-end anomeric centre is beta. It has a role as an epitope.


The molecule <smiles>CN1C(=C(C2=C(S1(=O)=O)C=CS2)O)C(=O)NC3=CC=CC=N3</smiles> is a thienothiazine-derived monocarboxylic acid amide obtained by formal condensation of the carboxy group of 4-hydroxy-2-methylthieno[2,3-e][1,2]thiazine-3-carboxylic acid 1,1-dioxide with the amino group of 2-aminopyridine. Used for the treatment of pain and inflammation in osteoarthritis and rheumatoid arthritis. It is also indicated for short term treatment of acute musculoskeletal disorders including strains, sprains and other soft-tissue injuries. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is a heteroaryl hydroxy compound, a monocarboxylic acid amide, a member of pyridines and a thienothiazine.


The molecule <smiles>CCN(CC)C1=CC2=C(C=C1)NC3=C(O2)C(=O)C(=O)C=C3C(=O)[NH3+].[Cl-]</smiles> is an organic chloride salt composed of 1-carbamoyl-7-(diethylamino)-3,4-dihydroxyphenoxazin-5-ium and chloride ions in a 1:1 ratio. A histological dye used in solution with an iron alum mordant as a hematoxylin substitute in the H&E stain. It has a role as a fluorochrome and a histological dye. It contains a Celestin blue B(1+).


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine O-34:2 in which the alkyl and acyl groups specified at positions 1 and 2 are hexadecyl and [(9Z,12Z)-octadecadienoyl respectively. It is a phosphatidylcholine O-34:2 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a linoleic acid.


The molecule <smiles>CC(C)/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a monounsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 4-methylpent-2-enoyl-CoA; major species at pH 7.3. It is a conjugate base of a 4-methylpent-2-enoyl-CoA.


The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3OP(=O)([O-])[O-])[C@H](CO)O)O[C@@H]4[C@@H](C[C@](O[C@@]4([C@@H](CO)O)[H])(OC[C@@H]5[C@@H](OP(=O)([O-])[O-])[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]6[C@H]([C@@H]([C@H]([C@H](O6)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O5)C([O-])=O)O[C@]7(C([O-])=O)C[C@@H](O)[C@H]([C@](O7)([C@H](O)CO)[H])O)O</smiles> <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3OP(=O)([O-])[O-])[C@H](CO)O)O[C@@H]4[C@@H](C[C@](O[C@@]4([C@@H](CO)O)[H])(OC[C@@H]5[C@@H](OP(=O)([O-])[O-])[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]6[C@H]([C@@H]([C@H]([C@H](O6)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O5)C([O-])=O)O[C@]7(C([O-])=O)C[C@@H](O)[C@H]([C@](O7)([C@H](O)CO)[H])O)O</smiles> is A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of glucosyl-heptosyl-4-phosphoheptosyl-(KDO)2-lipid A. It is also related to or classified as lipid A oxoanion .


The molecule <smiles>CC(C)C1=C(C(=C2C(=C1)C(=O)C[C@@H]3[C@@]2(CCCC3(C)C)C)O)O</smiles> is an abietane diterpenoid that is sugiol in which the hydrogen ortho to the phenolic hydroxy group has been replaced by a hydroxy group. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor and a plant metabolite. It is an abietane diterpenoid, a carbotricyclic compound, a meroterpenoid, a cyclic terpene ketone and a member of catechols. It derives from a ferruginol and a sugiol.


The molecule <smiles>CC(C)[C@@H]1CC[C@]2([C@@H]3[C@H]1C2C(=C)CC3)C</smiles> is a sesquiterpene that is tricyclo[4.4.0.0(2,7)]decane bearing methyl, isopropyl and methylene substituents at positions 1, 8 and 3 respectively (the 1S,6S,7S,8S-diastereomer) It is a sesquiterpene and a bridged compound.


The molecule <smiles>CC(=O)OC(C)(C)CCC(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O)C)C)C)O)O</smiles> is a 23,24-dihydrocucurbitacin in which a lanostane skeleton is multi-substituted with hydroxy, methyl and oxo substituents, with unsaturation at positions 1 and 5; a hydroxy function at C-25 is acetylated. It is a 23,24-dihydrocucurbitacin and a tertiary alpha-hydroxy ketone.


The molecule <smiles>C1=C(C=C(C(=C1O)[O-])O)C2=CC(=O)C3=C(C=C(C=C3O2)O)O</smiles> is the conjugate base of tricetin arising from selective deprotonation of the 7-OH position; major species at pH 7.3. It is a conjugate base of a tricetin.


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CNC</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CNC</smiles> is N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CSCCCCC[C@@H](C(=O)O)N</smiles> is an L-polyhomomethionine in which there are five methylene groups between the alpha-carbon and sulfur atoms. It is a L-polyhomomethionine and a trihomomethionine. It is a tautomer of a L-trihomomethionine zwitterion.


The molecule <smiles>C\C(CO)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C</smiles> <smiles>C\C(CO)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C</smiles> is an apo carotenoid triterpenoid compound consisting of 8'-apo-beta-carotene having a hydroxy group at the 8'-position and an (R)-hydroxy substituent at the 3-position. It is also related to or classified as apo carotenoid triterpenoid .


The molecule <smiles>[NH3+]CC[C@@H](O)[C@H](N1CCC1=O)C([O-])=O</smiles> <smiles>[NH3+]CC[C@@H](O)[C@H](N1CCC1=O)C([O-])=O</smiles> is zwitterionic form of proclavaminic acid. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O</smiles> is an amino octasaccharide that is the linear hexasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the mannosyl residue nearest the reducing end has the disaccharide alpha-D-Man-(1->3)-alpha-D-Man attached at position 6. It is an amino octasaccharide, a glucosamine oligosaccharide and a (Hex)6,7(HexNAc)2.


The molecule <smiles>[C@H]1(OP(=O)([O-])[O-])[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O[C@@H]1CO[C@@]3(C[C@@H](O[C@]4(C([O-])=O)C[C@@H](O)[C@H]([C@](O4)([C@H](O)CO)[H])O)[C@@H](O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)[C@H](CO)O)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)[C@](O3)([C@@H](CO)O)[H])C([O-])=O</smiles> <smiles>[C@H]1(OP(=O)([O-])[O-])[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O[C@@H]1CO[C@@]3(C[C@@H](O[C@]4(C([O-])=O)C[C@@H](O)[C@H]([C@](O4)([C@H](O)CO)[H])O)[C@@H](O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)[C@H](CO)O)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)[C@](O3)([C@@H](CO)O)[H])C([O-])=O</smiles> is A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of glucosyl-(heptosyl)2-(KDO)2-lipid A; major species at pH 7.3. It is also related to or classified as lipid A oxoanion .


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)CCCCCCC(=O)[O-])O</smiles> is an acyl-CoA oxoanion that is the pentaanion of octanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid OH groups. It is a conjugate base of an octanedioyl-CoA.


The molecule <smiles>C1CC1C(=O)N2CC3(C2)[C@@H]([C@H](N3CC4=CC=C(C=C4)Cl)CO)C5=CC=CC=C5</smiles> <smiles>C1CC1C(=O)N2CC3(C2)[C@@H]([C@H](N3CC4=CC=C(C=C4)Cl)CO)C5=CC=CC=C5</smiles> is [(2S,3R)-1-[(4-chlorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-cyclopropylmethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)[O-])[NH3+]</smiles> is a tripeptide zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of Ala-Pro-Gly. Major microspecies at pH 7.3. It is a tautomer of an Ala-Pro-Gly.


The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)N[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=NC4=C(N=CN=C43)N)COP(=O)(O)O)N)O</smiles> is a puromycin 5'-phosphate compound lacking three methyl substituents (two from the exocyclic amino function of the adenine moiety and one from the phenolic function).


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC</smiles> is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of palmitic acid with the hydroxy group of ethanol. It has a role as a plant metabolite. It is a hexadecanoate ester and a long-chain fatty acid ethyl ester.


The molecule <smiles>CC1CC1/C=C/[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=C4C=CC(=C5)O)C</smiles> is a 3-hydroxy steroid that is 24,26-cyclo-19-norcholesta-1,3,5(10),22-tetraene substituted by a hydroxy group at position 3. It is isolated from the Hainan soft coral Dendronephthya studeri. It has a role as a coral metabolite. It is a 3-hydroxy steroid and a member of cyclopropanes.


The molecule <smiles>COC1=CC=C(C=C1)/C=C/C(=O)C2=C(C(=C(C=C2O)OC)O)OC</smiles> is a member of the class of chalcones that is trans-chalcone substituted by methoxy groups at positions 2', 4 and 4' and hydroxy groups at positions 3' and 6'. It is a member of chalcones, a dimethoxybenzene and a member of hydroquinones. It derives from a trans-chalcone.


The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CS([O-])(=O)=O</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CS([O-])(=O)=O</smiles> is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and sulfonate OH groups of sulfoacetyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA oxoanion .


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@H](C)CO</smiles> is N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>OCC#C</smiles> <smiles>OCC#C</smiles> is A terminal acetylenic compound that is prop-2-yne substituted by a hydroxy group at position 1. It has the role of antifungal agent . It has the role of Saccharomyces cerevisiae metabolite .  It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as propynol , volatile organic compound .


The molecule <smiles>C1[C@@H](N(C2=C(N1)N=C(NC2=O)N)C=N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]</smiles> is dianion of 5-formimidoyltetrahydrofolic acid arising from deprotonation of both carboxylic acid functions. It has a role as a human metabolite. It is a conjugate base of a 5-formimidoyltetrahydrofolic acid.


The molecule <smiles>C1CC2CC=CC2C1</smiles> is a carbobicyclic compound consisting of two ortho-fused cyclopentane rings and containing one double bond located at position 2. It is a polycyclic olefin and a carbobicyclic compound.


The molecule <smiles>CCOC(=O)Cc1cc(OCc2ccccc2)cc(c1)-c1ccc(cc1)C(F)(F)F</smiles> <smiles>CCOC(=O)Cc1cc(OCc2ccccc2)cc(c1)-c1ccc(cc1)C(F)(F)F</smiles> is ethyl [5-benzyloxy-4'-(trifluoromethyl)biphenyl-3-yl]acetate. It is also related to or classified as ethyl ester  . It is also related to or classified as biphenylyl carboxylate ester , benzyl ether , (trifluoromethyl)benzenes .


The molecule <smiles>C(=C\\NC(=O)N)\\C(=O)OO</smiles> is the peracid of ureidoacrylic acid where the acidic -OH group has been replaced by an -OOH group. It is a peroxy acid and a member of ureas. It derives from an acrylic acid.


The molecule <smiles>OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O</smiles> <smiles>OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O</smiles> is A maltotriose trisaccharide in which the glucose residue at the reducing end is in the aldehydo open-chain form. It is also related to or classified as maltotriose trisaccharide .


The molecule <smiles>O\C(=C/C=C)C([O-])=O</smiles> <smiles>O\C(=C/C=C)C([O-])=O</smiles> is A 2-hydroxypenta-2,4-dienoate in which the double bond between positions 2 and 3 has Z- (trans-) geometry. It is also related to or classified as hydroxy polyunsaturated fatty acid anion  . It is also related to or classified as 2-hydroxypenta-2,4-dienoate  .


The molecule <smiles>C(\C=C\C(OC)=O)(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C(=O)O)/C)/C)\C)/C</smiles> <smiles>C(\C=C\C(OC)=O)(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C(=O)O)/C)/C)\C)/C</smiles> is A carotenoic acid that is the 6'-monomethyl ester of 9'-cis-6,6'-diapocarotene-6,6'-dioic acid. It has the role of antioxidant . It has the role of biological pigment . It has the role of insulin-sensitizing drug . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It has the role of food colouring . It is also related to or classified as methyl ester  . It is also related to or classified as carotenoic acid , dicarboxylic acid monoester .


The molecule <smiles>OC(=O)[C@@H](N)C(C(C(N)([2H])[2H])([2H])[2H])([2H])[2H]</smiles> <smiles>OC(=O)[C@@H](N)C(C(C(N)([2H])[2H])([2H])[2H])([2H])[2H]</smiles> is L-ornithine-d6. It is also related to or classified as L-ornithine  . It is also related to or classified as deuterated compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1-alkyl-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are specified as eicosyl and linolenyl respectively. It has a role as a mouse metabolite. It derives from a linoleic acid.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl</smiles> is N'-(2-aminophenyl)-N-[(3R,9S,10S)-9-[[(4-chlorophenyl)sulfonyl-methylamino]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]heptanediamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1[C@@H]([C@H]([C@H](O1)O)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5</smiles> is a lignan that consists of tetrahydrofuran-2-ol substituted by two 1,3-benzodioxol-5-ylmethyl groups at positions 3 and 4 respectively (the 2S,3R,4R stereoisomer). It is isolated from the leaves of Piper nigrum and exhibits analgesic, anti-inflammatory, antimicrobial and trypanocidal activities. It has a role as an antimicrobial agent, a trypanocidal drug, an anti-inflammatory agent, an analgesic, a histamine antagonist and a plant metabolite. It is a lignan, a member of benzodioxoles, a secondary alcohol, a cyclic acetal and a lactol.


The molecule <smiles>C[C@@H](C(=O)[O-])OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl.[Na+]</smiles> is a sodium salt resulting from the formal reaction of (S)-haloxyfop with 1 mol eq. of sodium hydride. The agrochemical herbicide haloxyfop-sodium is an equimolar mixture of (S)-haloxyfop-sodium and its enantiomer. It is an enantiomer of a haloxyfop-P-sodium.


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO</smiles> is N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCC)O)O</smiles> is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an octanoyl group attached to the nitrogen. It derives from an alpha-D-galactose and an octanoic acid.


The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CS(O)(=O)=O</smiles> <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CS(O)(=O)=O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of Co-A with the carboxylic acid group of sulfoacetic acid. Its functional parent is coenzyme A . Its functional parent is sulfoacetic acid . It is a conjugate acid of sulfoacetyl-CoA(5-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>C[C@]1([C@@H](C[C@H]2[C@H]([C@H]1[N+]#[C-])C3=C(C2(C)C)NC4=CC=CC=C43)Cl)C=C</smiles> is an organic heterotetracyclic compound that is 5,6,6a,7,8,9,10,10a-octahydroindeno[2,1-b]indole which is substituted at positions 6, 6, and 9 by methyl groups, and at positions 8, 9, and 10 by chlorine, vinyl, and isocyano groups respectively (the 6aS,8R,9S,10R,10aS stereoisomer). It is an indole alkaloid produced by the Stigonematales genus of cyanobacteria. It has a role as a bacterial metabolite. It is an isocyanide, an organic heterotetracyclic compound, an olefinic compound, an organochlorine compound and a fischerindole alkaloid.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCC/C=C\\CCC)O</smiles> is a N-acyl-(4E,14Z)-sphingadienine in which the N-acyl group is specified as octadecanoyl. It has a role as a Caenorhabditis elegans metabolite. It is a N-acyl-(4E,14Z)-sphingadienine and a N-stearoyl-sphingoid base. It derives from an octadecanoic acid.


The molecule <smiles>CC[C@@H]1/C=C(/C[C@@H](C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC)C)\\C</smiles> is a macrolide that is produced by the fermentation of Streptomyces hygroscopicus and exhibits strong immunosuppressant properties. It has a role as an immunosuppressive agent, an antifungal agent and a bacterial metabolite. It is a macrolide, an ether, a lactol and a secondary alcohol.


The molecule <smiles>C1=C(C(=O)NC(=O)N1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O</smiles> is a C-glycosyl pyrimidine that consists of uracil having a beta-D-ribofuranosyl residue attached at position 5. The C-glycosyl isomer of the nucleoside uridine. It has a role as a fundamental metabolite.


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=C/C=C(C)/C=C/C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=C/C=C(C)/C=C/C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is A phytofluene having (E)-double bonds at the 6-, 12-, 14-, 18-, 22- and 26 positions and (Z)-double bonds at the 10- and 16-positions. It is also related to or classified as phytofluene  .


The molecule <smiles>O=C1NC(C(=O)O)C(OC(=O)CC(OC(=O)CC(CC(=O)O[C@@H]2O[C@H]([C@H](OC)[C@H]([C@H]2OC)OC(=O)CCC(=O)O)CC)C)CCCCCCCCCCC)CN(C1C(O[C@@H]3O[C@H](CN)[C@H](C3)O)[C@H]4O[C@@H](N5C(=O)NC(=O)C=C5)C[C@@H]4O)C</smiles> <smiles>O=C1NC(C(=O)O)C(OC(=O)CC(OC(=O)CC(CC(=O)O[C@@H]2O[C@H]([C@H](OC)[C@H]([C@H]2OC)OC(=O)CCC(=O)O)CC)C)CCCCCCCCCCC)CN(C1C(O[C@@H]3O[C@H](CN)[C@H](C3)O)[C@H]4O[C@@H](N5C(=O)NC(=O)C=C5)C[C@@H]4O)C</smiles> is Muraminomicin I. Its functional parent is pentacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C3=C(O[C@@H](CC3=O)C4=CC=CC=C4)C(OC)=C(OC)C2)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C3=C(O[C@@H](CC3=O)C4=CC=CC=C4)C(OC)=C(OC)C2)CO</smiles> is Andrographidin A. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)CC4=CN=CC=C4</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)CC4=CN=CC=C4</smiles> is LSM-38797. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C[C@@H](C(=O)[O-])N.[Na+]</smiles> is the sodium salt of L-thyroxine. It is used as replacement therapy in the treatment of hypothyroidism. It contains a L-thyroxine(1-).


The molecule <smiles>C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)C3=CN=CC=C3</smiles> <smiles>C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)C3=CN=CC=C3</smiles> is N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


The molecule <smiles>C1[C@H](ON=C1Cl)[C@@H](C(=O)O)N</smiles> is an L-alpha-amino acid that is L-alanine in which the methyl group is replaced by a (5S)-3-chloro-4,5-dihydro-1,2-oxazol-5-yl group. A glutamine analogue antimetabolite, it interferes with glutamate metabolism and several glutamate-dependent synthetic enzymes. It is obtained as a fermentation product of Streptomyces sviceus bacteria. It has a role as an antimetabolite, a metabolite, an antineoplastic agent, an EC 2.3.2.2 (gamma-glutamyltransferase) inhibitor, an antimicrobial agent, an antileishmanial agent and a glutamine antagonist. It is a member of isoxazoles, an organochlorine compound and a non-proteinogenic L-alpha-amino acid.


The molecule <smiles>[C@H]1(OP(=O)(O)O)[C@H](OP(O)(=O)O)[C@@H](OP(O)(=O)O)[C@@H]([C@H]([C@H]1OP(O)(=O)O)O)O</smiles> <smiles>[C@H]1(OP(=O)(O)O)[C@H](OP(O)(=O)O)[C@@H](OP(O)(=O)O)[C@@H]([C@H]([C@H]1OP(O)(=O)O)O)O</smiles> is A myo-inositol tetrakisphosphate having the four phosphates placed in the 1-, 2-, 5- and 6-positions. It has the role of plant metabolite . Its functional parent is myo-inositol . It is a conjugate acid of 1D-myo-inositol 1,2,5,6-tetrakisphosphate(8-) . It is also related to or classified as myo-inositol tetrakisphosphate .


The molecule <smiles>CC1=C(C(=C(C(=C1O)OC)OC)O)C/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)/CCC=C(C)C</smiles> is a ubiquinol in which the polyprenyl substituent is decaprenyl. It has a role as a metabolite and a biomarker. It is a polyprenylhydroquinone and an ubiquinol.


The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=C/C(=C\\C=C\\C(=C\\C(=O)O)\\C)/C</smiles> is a retinoic acid in which the exocyclic double bonds have 7E,9Z,11E,13E geometry. It has a role as an antineoplastic agent, a retinoid X receptor agonist, a metabolite and a keratolytic drug. It is a conjugate acid of a 9-cis-retinoate.


The molecule <smiles>CCCCCCCC/C=C\\CCOS(=O)(=O)[O-]</smiles> is an organosulfate oxoanion that is the conjugate base of (3Z)-dodec-3-en-1-yl hydrogen sulfate. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate base of a (3Z)-dodec-3-en-1-yl hydrogen sulfate.


The molecule <smiles>OC(=O)[C@@](N)(C(C(C(O)=O)([2H])[2H])([2H])[2H])[2H]</smiles> <smiles>OC(=O)[C@@](N)(C(C(C(O)=O)([2H])[2H])([2H])[2H])[2H]</smiles> is L-glutamic acid-d5. It is also related to or classified as L-glutamic acid  . It is also related to or classified as deuterated compound .


The molecule <smiles>S(CC[C@H](N)C(O)=O)C([2H])([2H])[2H]</smiles> <smiles>S(CC[C@H](N)C(O)=O)C([2H])([2H])[2H]</smiles> is L-methionine-d3. It is also related to or classified as L-methionine  . It is also related to or classified as deuterated compound .


The molecule <smiles>CCCC1=C(C(OC2=C1C=CC(=C2)OC(=O)C)(C)C)C3=CC=C(C=C3)OC</smiles> is a member of the class of chromenes that is 2H-1-benzopyran-7-ol acetate substituted by methyl groups at positions 2 and 2, a propyl group at position 4 and a 4-methoxyphenyl group at position 3 respectively. It is a member of chromenes, a monomethoxybenzene and an acetate ester.


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O</smiles> is A ribonucleoside triphosphate oxoanion that is the trianion of adenosine 5'-triphosphate arising from deprotonation of three of the four free triphosphate OH groups. It has the role of cofactor . It has the role of human metabolite . It has the role of fundamental metabolite . It is a conjugate acid of ATP(4-) . It is also related to or classified as ribonucleoside triphosphate oxoanion .


The molecule <smiles>C(CC(=O)O)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N</smiles> is a dipeptide composed of L-glutamic acid and L-aspartic acid joined by a peptide linkage. It has a role as a metabolite. It derives from a L-glutamic acid and a L-aspartic acid.


The molecule <smiles>C1CCN(CC1)CCC(C2=CC=CC=C2)(C3=CC=CC=C3)O</smiles> is a piperidine substituted at position 1 by a 3-hydroxy-3,3-diphenylpropyl group. It has a role as a muscle relaxant and an antiparkinson drug. It is a tertiary alcohol and a member of piperidines.


The molecule <smiles>OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A maltotetraose tetrasaccharide in which the glucose residue at the reducing end is in the pyranose ring form and has alpha configuration at the anomeric carbon atom. It is also related to or classified as maltotetraose tetrasaccharide .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O[C@@H]4[C@H](OC([C@@H]([C@H]4O)O)O)CO)CO)O)CO)O)O)O)O</smiles> is a linear tetrasaccharide comprising three successive D-galactosyl residues and a glucosyl residue at the reducing end joined by sequential alpha-(1->4)-, beta-(1->3)- and beta-(1->4)-linkages.


The molecule <smiles>OC(=O)CCCCCCCCCCCCCCCCCCC1=CC=CC=C1</smiles> <smiles>OC(=O)CCCCCCCCCCCCCCCCCCC1=CC=CC=C1</smiles> is 19-phenyl nonadecanoic acid. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>Cl[Ru-2](Cl)(Cl)(Cl)(Cl)Cl</smiles> is a perchlorometallate anion having six chlorines and ruthenium(IV) as the metal component. It is a perchlorometallate anion and a ruthenium coordination entity.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O</smiles> is a linear trisaccharide consisting of three D-mannose units joined by beta-(1->2)-linkages (with alpha-configuration at the reducing-end anomeric centre). Present in the cell wall phosphomannan of Candida albicans. It has a role as an epitope.


The molecule <smiles>C1=CC=C(C=C1)COC2=CC=C(C=C2)O</smiles> is the monobenzyl ether of hydroquinone. It is used as a topical drug for medical depigmentation. It has a role as a melanin synthesis inhibitor and a dermatologic drug. It derives from a hydroquinone.


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


The molecule <smiles>CCCCCCCCCC(CCCCCCCCCCCC(=O)[O-])O</smiles> is the conjugate base of 13-hydroxydocosanoic acid. It is a hydroxy monocarboxylic acid anion and a hydroxy fatty acid anion. It derives from a behenate. It is a conjugate base of a 13-hydroxydocosanoic acid.


The molecule <smiles>CC1(C)[C@@H]2CC[C@@]1(C)[C@](C)(O)C2</smiles> <smiles>CC1(C)[C@@H]2CC[C@@]1(C)[C@](C)(O)C2</smiles> is an bornane monoterpenoid comprising isoborneol carrying a 2-methyl substituent (the 1R,2R,4R-diastereomer). It is also related to or classified as bornane monoterpenoid , bridged compound .


The molecule <smiles>[C@]1([C@@](C(OC1)=O)([C@@H](CCCCCCC)O)[H])(CO)[H]</smiles> <smiles>[C@]1([C@@](C(OC1)=O)([C@@H](CCCCCCC)O)[H])(CO)[H]</smiles> is SCB2. It is also related to or classified as primary alcohol  . It is also related to or classified as butan-4-olide .


The molecule <smiles>C1=CC=C(C=C1)[C@H]2[C@H](N([C@@H]2CO)CC3=CN=CC=C3)CNC(=O)C4=CC=CC=N4</smiles> <smiles>C1=CC=C(C=C1)[C@H]2[C@H](N([C@@H]2CO)CC3=CN=CC=C3)CNC(=O)C4=CC=CC=N4</smiles> is N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-phenyl-1-(3-pyridinylmethyl)-2-azetidinyl]methyl]-2-pyridinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(C)C(=O)C(C)C</smiles> is a pentanone that is pentan-3-one substituted by methyl groups at positions 2 and 4 respectively. It has a role as a metabolite. It derives from a pentan-3-one.


The molecule <smiles>OC1OC(=CC(=C1)C([O-])=O)C([O-])=O</smiles> <smiles>OC1OC(=CC(=C1)C([O-])=O)C([O-])=O</smiles> is A dicarboxylic acid dianion arising from deprotonation of both carboxy groups of 4-carboxy-2-hydroxymuconate semialdehyde hemiacetal; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>CCCCCC(=O)NCC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of N-hexanoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a metabolite. It is a monocarboxylic acid anion and a N-acylglycinate. It is a conjugate base of a N-hexanoylglycine.


The molecule <smiles>COc1nc(N)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1</smiles> <smiles>COc1nc(N)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1</smiles> is A purine 2'-deoxyribonucleoside having O(6)-methylguanine as the nucleobase. Its functional parent is guanine . It is also related to or classified as purine 2'-deoxyribonucleoside  .


The molecule <smiles>C(\C=C\C([H])=O)(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C(=O)[H])\C)\C)/C)/C</smiles> <smiles>C(\C=C\C([H])=O)(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C(=O)[H])\C)\C)/C)/C</smiles> is an apo carotenoid that is the dialdehyde obtained by reduction of the terminal methyl ester and carboxy groups of bixin. It has the role of plant metabolite . Its functional parent is bixin .  It is also related to or classified as enal  . It is also related to or classified as dialdehyde , apo carotenoid .


The molecule <smiles>C1CC\\2=NC1C3CCC(=N3)/C=C\\4/CCC(=N4)/C=C\\5/CC/C(=C2)/N5</smiles> is a tetrapyrrole fundamental parent that is the core macrocycle of vitamin B12. It has a role as a cofactor. It is a member of corrins and a tetrapyrrole fundamental parent.


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C3=C(C(C=4C5=C(C(O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)=CC=C5)C(O)=C(C4C)C(=O)C)=C(C(=C3O)C(=O)C)C)C=CC2)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C3=C(C(C=4C5=C(C(O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)=CC=C5)C(O)=C(C4C)C(=O)C)=C(C(=C3O)C(=O)C)C)C=CC2)CO</smiles> is Labadoside. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCN\\1C2=CC=CC=C2C(/C1=C\\C=C\\C3=[N+](C4=CC=CC=C4C3(C)C)CCCCCCCCCCCCCCCCCC)(C)C.[O-]Cl(=O)(=O)=O</smiles> is a Cy3 dye and an organic perchlorate salt. It has a role as a fluorochrome. It contains a dilC18(3)(1+).


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)CCN)O</smiles> is an acyl-CoA that is the S-(beta-alanyl) derivative of coenzyme A. It derives from a beta-alanine. It is a conjugate acid of a beta-alanyl-CoA(3-).


The molecule <smiles>CCN(C[C@H]1[C@@H]([C@H](N1C(=O)COC)CO)C2=CC=CC=C2)S(=O)(=O)C</smiles> <smiles>CCN(C[C@H]1[C@@H]([C@H](N1C(=O)COC)CO)C2=CC=CC=C2)S(=O)(=O)C</smiles> is N-ethyl-N-[[(2R,3S,4S)-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-3-phenyl-2-azetidinyl]methyl]methanesulfonamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O</smiles> is a 2'-deoxyribonucleoside 5'-triphosphate(4-) arising from deprotonation of the triphosphate OH groups of 2'-deoxycytidine 5'-triphosphate (dCTP); major species at pH 7.3. It is a conjugate base of a dCTP(3-).


The molecule <smiles>C1CC(CCC1CN)C(=O)OC2=CC=C(C=C2)CCC(=O)OCC3=CC=CC=C3</smiles> is the benzyl ester of cetraxate. It is a benzyl ester and a member of cetraxates. It is a conjugate base of a benzyl cetraxate(1+).


The molecule <smiles>C1=CC=C(C=C1)/C=C/C(=O)C2=CC=CC=C2</smiles> is a member of the class of chalcones that is acetophenone in which one of the methyl hydrogens has been replaced by a benzylidene group. It has a role as a plant metabolite. It is a member of styrenes and a member of chalcones.


The molecule <smiles>CC(C)=CCC\C(C)=C(/C)COP([O-])(=O)OP([O-])([O-])=O</smiles> <smiles>CC(C)=CCC\C(C)=C(/C)COP([O-])(=O)OP([O-])([O-])=O</smiles> is an organophosphate oxoanion resulting from deprotonation of the three diphosphate OH groups of (E)-2-methylgeranyl diphosphate. It is also related to or classified as organophosphate oxoanion .


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)COS(=O)(=O)O)O)OS(=O)(=O)O)O)O</smiles> is an amino disaccharide that consists of N-acetyl-beta-D-glucosamine having a 3,6-di-O-sulfo-beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an amino disaccharide and an oligosaccharide sulfate.


The molecule <smiles>C1C=CCO[C@H]2[C@H]1O[C@@H]3C[C@H]4[C@@H](C=C[C@H]5[C@H](O4)C/C=C\\[C@@H]([C@H](O5)CO)O)O[C@H]3[C@@H]2O</smiles> is a trans-fused organic heteropentacyclic compound consisting of an oxacyclooctene, an oxepane, two pyrans and a further oxepane ring fused in a linear sequence. It has a role as an epitope. It is a polycyclic ether and an organic heteropentacyclic compound.


The molecule <smiles>[C@@H]1([C@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)([O-])[O-])OP(=O)([O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])OP(=O)(O)[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of all but one of the phosphate and diphosphate OH groups of 1,5-bis(diphospho)-1D-myo-inositol 2,3,4,6-tetrakisphosphate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 1,5-bis(diphospho)-1D-myo-inositol 2,3,4,6-tetrakisphosphate. It is a conjugate acid of a 1,5-bis(diphospho)-1D-myo-inositol 2,3,4,6-tetrakisphosphate(14-).


The molecule <smiles>O1[C@H]([C@H](O)[C@H](O)[C@@H](O)[C@@H]1O)CO</smiles> <smiles>O1[C@H]([C@H](O)[C@H](O)[C@@H](O)[C@@H]1O)CO</smiles> is an L-altropyranose in which the carbon bearing the anomeric hydroxy group has alpha configuration. It is also related to or classified as L-altropyranose  .


The molecule <smiles>C[N+](C)(C)[C@H](CC1=CC=CC=C1)C(=O)[O-]</smiles> is a D-phenylalanine derivative obtained by trimethylation of the amino function of D-phenylalanine. It is a phenylalanine betaine and a D-phenylalanine derivative. It is an enantiomer of a L-phenylalanine betaine.


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC)[C@H](C)CO</smiles> is N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@H]([C@]4(C)CCC(=O)O)C(=C)C)C)[C@@H]2[C@H]1C)C)C</smiles> is a tetracyclic triterpenoid with formula C30H40O2 that is isolated from the roots of Gentiana dahurica and Gentiana macrophylla. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, an olefinic compound and a monocarboxylic acid.


The molecule <smiles>C[C@H]([NH3+])C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@H]([NH3+])C([O-])=O)C(=O)N[C@H](C)C([O-])=O)C([O-])=O</smiles> <smiles>C[C@H]([NH3+])C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@H]([NH3+])C([O-])=O)C(=O)N[C@H](C)C([O-])=O)C([O-])=O</smiles> is A peptide anion that is the conjugate base of L-Ala-gamma-D-Glu-meso-Dap-D-Ala, arising from deprotonation of the the three carboxy groups and protonation of both amino groups; major species at pH 7.3. It is also related to or classified as peptide anion .


The molecule <smiles>O=C1C=2N=CNC2N=C3N=CC=CN31</smiles> <smiles>O=C1C=2N=CNC2N=C3N=CC=CN31</smiles> is A pyrimidopurinone adduct bearing an oxo substituent at position 10. Its functional parent is guanine . It is also related to or classified as oxopurine .


The molecule <smiles>CC(=O)[C@@H](O)[C@H](O)COP([O-])([O-])=O</smiles> <smiles>CC(=O)[C@@H](O)[C@H](O)COP([O-])([O-])=O</smiles> is dianion of 1-deoxy-D-xylulose 5-phosphate arising from deprotonation of both phosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>[O]S([O-])(=O)=O</smiles> <smiles>[O]S([O-])(=O)=O</smiles> is tetraoxidosulfate(.1-). It is also related to or classified as sulfur oxoanion , inorganic radical anion , sulfur oxide .


The molecule <smiles>C[C@]12CCC[C@]([C@@H]1CC[C@@]3([C@@H]2CCC4=COC=C43)C)(C)C(=O)O</smiles> is a tetracyclic diterpenoid that is 3b,4,5,5a,6,7,8,9,9a,9b,10,11-dodecahydrophenanthro[1,2-c]furan substituted by methyl groups at positions 3b, 6 and 9 and a carboxy group at position 6. Isolated from Spongia, it exhibits inhibitory activity against androgen receptor. It has a role as a metabolite and an androgen antagonist. It is a tetracyclic diterpenoid, a monocarboxylic acid and a cyclic ether.


The molecule <smiles>C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)C=O)O)C)O</smiles> is a C21-steroid that is cortisol in which the 21-hydroxy group has been oxidised to the corresponding aldehyde. It is a 21-oxo steroid, a 20-oxo steroid, a 3-oxo-Delta(4) steroid, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a C21-steroid, a steroid aldehyde and a tertiary alpha-hydroxy ketone. It derives from a progesterone. It derives from a hydride of a 5alpha-pregnane.


The molecule <smiles>[H][C@]12CC(=O)N1[C@H](C([O-])=O)\C(O2)=C\C[NH3+]</smiles> <smiles>[H][C@]12CC(=O)N1[C@H](C([O-])=O)\C(O2)=C\C[NH3+]</smiles> is zwitterionic form of clavaminic acid. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>CC/C=C\\C=C\\CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a trans-3,cis-5-dienoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of trans-3-cis-5-octadienoyl-CoA; major species at pH 7.3. It is a (3E,5Z)-dienoyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a trans-3-cis-5-octadienoyl-CoA.


The molecule <smiles>CC(=O)N[C@@H](CCCC(=O)C(=O)[O-])C(=O)[O-]</smiles> is dicarboxylate anion of (S)-2-acetamido-6-oxopimelic acid; major species at pH 7.3. It is a conjugate base of a (S)-2-acetamido-6-oxopimelic acid.


The molecule <smiles>CC(C)=CCC\C(C)=C(/C)COP(O)(=O)OP(O)(O)=O</smiles> <smiles>CC(C)=CCC\C(C)=C(/C)COP(O)(=O)OP(O)(O)=O</smiles> is an alkyl diphosphate where the alkyl group is specified as (E)-2-methylgeranyl. Its functional parent is geraniol . It is a conjugate acid of (E)-2-methylgeranyl diphosphate(3-) . It is also related to or classified as alkyl diphosphate .


The molecule <smiles>C1(=C(C(=O)C(=C(C1=O)Cl)Cl)Cl)Cl</smiles> is a member of the class of 1,4-benzoquiones that is 1,4-benzoquinone in which all four hydrogens are substituted by chlorines. It has a role as a metabolite and an EC 2.7.1.33 (pantothenate kinase) inhibitor. It is an organochlorine compound and a member of 1,4-benzoquinones.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> is N-[[(3S,9R,10S)-16-benzamido-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)C1=CC=C(C=C1)N</smiles> is a substituted aniline carrying an isopropyl group at position 4. It is a metabolite of isoproturon. It has a role as a bacterial xenobiotic metabolite and a marine xenobiotic metabolite.


The molecule <smiles>C([C@H](C(=O)O)N)N</smiles> is a 3-aminoalanine that has R configuration. It is a 3-aminoalanine and a D-alanine derivative. It is an enantiomer of a 3-amino-L-alanine. It is a tautomer of a 3-amino-D-alanine zwitterion.


The molecule <smiles>C1=CC=C(C=C1)NC2=CC(=O)C3=C(C2=O)C=CC=N3</smiles> is a quinolone that is quinoline-5,8-dione in which the hydrogen at position 6 is replaced by an anilino group. It has a role as an antineoplastic agent and an EC 4.6.1.2 (guanylate cyclase) inhibitor. It is a quinolone, an aminoquinoline, an aromatic amine and a member of p-quinones.


The molecule <smiles>C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)C2=C(C=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)O)O</smiles> is a C-glycosyl compound that is flavone substituted by hydroxy group at position 5, a methoxy group at position 7, a beta-D-glucopyranosyloxy group at position 4' and a beta-D-oliopyranosyl moiety at position 6. Isolated from Drymaria diandra, it exhibits natioxidant activity. It has a role as a metabolite and an antioxidant. It is a C-glycosyl compound, a monomethoxyflavone, a monohydroxyflavone and a glycosyloxyflavone.


The molecule <smiles>O(C(=O)[C@@](N([2H])[2H])(C(C(O[2H])=O)([2H])[2H])[2H])[2H]</smiles> <smiles>O(C(=O)[C@@](N([2H])[2H])(C(C(O[2H])=O)([2H])[2H])[2H])[2H]</smiles> is L-aspartic acid-d7. It is also related to or classified as L-aspartic acid  . It is also related to or classified as deuterated compound .