The molecule <smiles>C1(=CC=CC=C1C(=O)OCCCCC)C(=O)O</smiles> <smiles>C1(=CC=CC=C1C(=O)OCCCCC)C(=O)O</smiles> is A phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of pentanol. It has the role of anti-estrogen . It has the role of xenobiotic metabolite . It has the role of rat metabolite . Its functional parent is pentan-1-ol . It is also related to or classified as phthalic acid monoester .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CN=CC=C4</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CN=CC=C4</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)CCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3</smiles> is a pyrazolidine that is phenylbutazone in which the two methylene hydrogens at postion 3 on the butyl chain are replaced by an oxo group. It has a role as a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is a member of pyrazolidines and a methyl ketone. It derives from a phenylbutazone.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O)CO)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)NC(=O)C)O)CO)NC(=O)C)O)O)O</smiles> is a linear amino trisaccharide consisting of alpha-L-fucose,N-acetyl-beta-D-galactosamine and N-acetyl-D-glucosamine residues joined in sequence by (1->3)- and (1->4)-linkages respectively. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is A linear trisaccharide consisting of three L-rhamose units joined by alpha-(1->2)-linkages. It has the role of epitope . It is also related to or classified as trisaccharide .


The molecule <smiles>C([C@H](/C=C/C(=O)C(=O)[O-])C(=O)[O-])C(=O)[O-]</smiles> is a tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of (2R,3E)-5-oxopent-3-ene-1,2,5-tricarboxylic acid; major species at pH 7.3. It is a conjugate base of a (2R,3E)-5-oxopent-3-ene-1,2,5-tricarboxylic acid.


The molecule <smiles>CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCC/C=C/CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which both acyl groups are specified as (9E)-octadecenoyl. It has a role as a mouse metabolite. It derives from an elaidic acid.


The molecule <smiles>COC(=O)C[C@H]1[C@@]2(C)C[C@]3(OC(C)=O)[C@](CC4=C(CC[C@@]5(C)[C@@H](OC(=O)C(O)=C45)c4ccoc4)[C@]13C)(OC(C)=O)[C@H]2OC(=O)C(\C)=C\C</smiles> <smiles>COC(=O)C[C@H]1[C@@]2(C)C[C@]3(OC(C)=O)[C@](CC4=C(CC[C@@]5(C)[C@@H](OC(=O)C(O)=C45)c4ccoc4)[C@]13C)(OC(C)=O)[C@H]2OC(=O)C(\C)=C\C</smiles> is A limonoid with a phragmalin skeleton isolated from the leaves of Trichilia connaroides. It has the role of plant metabolite . Its functional parent is tiglic acid . It is also related to or classified as delta-lactone  .  It is also related to or classified as methyl ester  .    It is also related to or classified as acetate ester  . It is also related to or classified as enoate ester  . It is also related to or classified as furans , bridged compound , organic heteropentacyclic compound , limonoid .


The molecule <smiles>C[C@H]1C/C(=C/[C@H]([C@H](OC(=O)[C@H]([C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC1=O)C)C)CC2=C(NC3=CC=CC=C32)Cl)C4=CC=C(C=C4)O)OC)C)C)/C</smiles> is a chondramide that is chondramide A in which the hydrogen at position 2 of the indole moiety has been replaced by a chlorine. It is produced by strains of the myxobacterium, Chondromyces crocatus. It has a role as a bacterial metabolite and an antineoplastic agent. It is a chondramide, an organochlorine compound, a member of indoles and a member of phenols. It derives from a chondramide A.


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)[O-])O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)O)O)O)O)O</smiles> is a flavonoid oxoanion resulting from the deprotonation of the hydroxy group at positio 7 of the flavonoid moiety of myricetin 3-O-[(6-O-acetyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside]. Identified in PMID: 23549747 Fig. S21 peak 4. It derives from a myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside](1-). It is a conjugate base of a myricetin 3-O-[(6-O-acetyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside].


The molecule <smiles>CCCCCO</smiles> <smiles>CCCCCO</smiles> is A short-chain primary fatty alcohol that is pentane in which a hydrogen of one of the methyl groups is substituted by a hydroxy group. It has been isolated from Melicope ptelefolia. It has the role of plant metabolite . It has the role of human metabolite .  It is also related to or classified as short-chain primary fatty alcohol  . It is also related to or classified as pentanol .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C</smiles> is N-[(4R,7R,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=CC(=O)C2=C(C=C3C=C(C(=C(C3=C2O1)OC)C4=C(C5=C(C6=C4C=C(C=C6OC)OC)OC(=CC5=O)C)O)OC)O</smiles> is a dimeric naphthopyran with formula C32H26O10, originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite. It is a biaryl, an aromatic ether, an aromatic ketone, a cyclic ketone, a polyphenol and a naphtho-gamma-pyrone.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=CC=C4</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=CC=C4</smiles> is 1-[(3S,9R,10R)-9-[[benzenesulfonyl(methyl)amino]methyl]-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-16-yl]-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OC[C@H]1OC(O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1OC(O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O</smiles> is A glucotriose consisting of three D-glucose units joined by beta-(1->2)-linkages. It is also related to or classified as glucotriose .


The molecule <smiles>COP(=S)(OC1=CC(Cl)=C(Br)C=C1Cl)C1=CC=CC=C1</smiles> <smiles>COP(=S)(OC1=CC(Cl)=C(Br)C=C1Cl)C1=CC=CC=C1</smiles> is the (S)-enantiomer of leptophos. It is also related to or classified as O-(4-bromo-2,5-dichlorophenyl) O-methyl phenylphosphonothioate  .


The molecule <smiles>CC1=NC2(C3=CC=CC=C3C(=O)C2(C1C(=O)OC(C)C)O)O</smiles> <smiles>CC1=NC2(C3=CC=CC=C3C(=O)C2(C1C(=O)OC(C)C)O)O</smiles> is LSM-19904.  It is also related to or classified as isopropyl ester  . It is also related to or classified as indanones .


The molecule <smiles>CC(C)CCCCCCCCCCCC(=O)[O-]</smiles> is a methyl-branched fatty acid anion that is the conjugate base of isopentadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a methyl-branched fatty acid anion, a long-chain fatty acid anion, a saturated fatty acid anion and a fatty acid anion 15:0. It is a conjugate base of an isopentadecanoic acid.


The molecule <smiles>C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3(C2=CC(=O)[C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C</smiles> is an ergostanoid that is (22E)-ergosta-7,22-diene substituted by hydroxy groups at positions 3, 5 and 9 and an oxo group at position 6 (the 3beta,5alpha stereoisomer). It has been isolated from Aspergillus ochraceus. It has a role as an Aspergillus metabolite. It is a 3beta-hydroxy steroid, a 5alpha-hydroxy steroid, a 9-hydroxy steroid, a 6-oxo steroid, an ergostanoid and a tertiary alpha-hydroxy ketone.


The molecule <smiles>[H+].[H+].CN(C1=CC=C(C=C1)S(=O)(=O)[O-])C2=CC3=C(C=C2)C(=C4C=CC(=[N+](C)C5=CC=C(C=C5)S(=O)(=O)[O-])C=C4O3)C6=CC=CC=C6S(=O)(=O)N7CCC(CC7)C(=O)ON8C(=O)CCC8=O.[Cl-]</smiles> is an organic chloride salt and a xanthene dye. It has a role as a fluorochrome. It contains a QSY9 succinimidyl ester(1+).


The molecule <smiles>CC/C=C\\C/C=C\\C=C\\C(C(/C=C/C=C\\C(CCCCCC(=O)O)O)O)O</smiles> is a docosanoid that is (8Z,10E,14E,16Z,19Z)-docosapentaenoic acid carrying three hydroxy substituents at positions 7, 12 and 13. It has a role as an anti-inflammatory agent, a human xenobiotic metabolite and a mouse metabolite. It is a docosanoid, a resolvin and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a resolvin T2(1-).


The molecule <smiles>C1C(=O)[C@@H]([C@H]([C@@H]([C@@]1(COP(=O)(O)O)O)O)O)O</smiles> is a member of the class of cyclitols that is 5-epi-valiolone carrying a phospho substituent at position 7. It has a role as a bacterial metabolite. It is an alicyclic ketone, a cyclitol and a phosphate monoester. It derives from a 5-epi-valiolone. It is a conjugate acid of a 5-epi-valiolone 7-phosphate(2-).


The molecule <smiles>CN(C)CC\N=C(\C1=CC=CN2C1=NC3=CC4=CC=CC=C4C=C3C2=O)/O</smiles> <smiles>CN(C)CC\N=C(\C1=CC=CN2C1=NC3=CC4=CC=CC=C4C=C3C2=O)/O</smiles> is BMH-21. It has the role of intercalator . It has the role of EC 2.7.7.6 (RNA polymerase) inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>[C@@H]1([C@@H]2C[C@H]([C@@H]1/C=C/[C@H](C/C=C\CC)OO)OO2)C/C=C\CCCC([O-])=O</smiles> <smiles>[C@@H]1([C@@H]2C[C@H]([C@@H]1/C=C/[C@H](C/C=C\CC)OO)OO2)C/C=C\CCCC([O-])=O</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin G3, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as prostaglandin carboxylic acid anion .


The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C</smiles> is 2-fluoro-N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1CC(=O)OC1=O</smiles> is a tetrahydrofurandione that is succinic anhydride substituted by a methyl group at position 3. It has a role as a metabolite. It is a cyclic dicarboxylic anhydride and a tetrahydrofurandione. It derives from a succinic anhydride.


The molecule <smiles>CC(C)(O)C(=C)CC[C@H]([C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)C3=CC[C@]12C)C(O)=O</smiles> <smiles>CC(C)(O)C(=C)CC[C@H]([C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)C3=CC[C@]12C)C(O)=O</smiles> is A  tetracyclic triterpenoid that is lanosta-7,9(11)-dien-21-oic acid substituted by hydroxy groups at positions 3, 16 and 25 and a methylidene group at position 24. It has been isolated from Poria cocos. It has the role of fungal metabolite .  It is also related to or classified as tertiary alcohol  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as monocarboxylic acid , tetracyclic triterpenoid .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is the organophosphate oxoanion formed by deprotonation of the phosphate OH in D-mannosyl ditrans,polycis-undecaprenyl phosphate. Major microspecies at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C=CCCC/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is an alkenylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose having a 6-[(sulfooxy)imino]hex-1-en-6-yl group attached to the anomeric sulfur. It is a conjugate acid of a glucobrassicanapin(1-).


The molecule <smiles>CC1(C[C@@H]1C(=O)N/C(=C\\CCCCSC[C@@H](C(=O)O)N)/C(=O)O)C</smiles> is the thioether resulting from the formal oxidative coupling of the thiol group of L-cysteine with the 7-position of (2Z)-2-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)hept-2-enoic acid. It is an inhibitor of dehydropeptidase I (membrane dipeptidase, 3.4.13.19), an enzyme found in the brush border of renal tubes and responsible for degrading the antibiotic imipenem. Cilastatin is therefore administered (as the sodium salt) with imipenem to prolong the antibacterial effect of the latter by preventing its renal metabolism to inactive and potentially nephrotoxic products. Cilastatin also acts as a leukotriene D4 dipeptidase inhibitor, preventing the metabolism of leukotriene D4 to leukotriene E4. It has a role as a protease inhibitor, an EC 3.4.13.19 (membrane dipeptidase) inhibitor, a xenobiotic and an environmental contaminant. It is a non-proteinogenic L-alpha-amino acid, a L-cysteine derivative, an organic sulfide and a carboxamide. It is a conjugate acid of a cilastatin(1-).


The molecule <smiles>CC1=C(C=C(C(=C1Br)O)C(C)C)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=C(C(=C(C(=C4)C(C)C)O)Br)C</smiles> is a member of the class of 2,1-benzoxathioles that is 2,1-benzoxathiole 1,1-dioxide in which both of the hydrogens at position 3 have been substituted by 3-bromo-4-hydroxy-5-isopropyl-2-methylphenyl groups. It has a role as an acid-base indicator, a dye and a two-colour indicator. It is a 2,1-benzoxathiole, an arenesulfonate ester, an organobromine compound, a polyphenol and a sultone.


The molecule <smiles>C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O</smiles> is a monocarboxylic acid that is perfluorinated pentanoic acid. It has a role as an environmental contaminant and a xenobiotic. It derives from a valeric acid.


The molecule <smiles>C[C@@H]1CC(=O)C=C([C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)OC</smiles> is an oxaspiro compound produced by Penicillium griseofulvum. It is used by mouth as an antifungal drug for infections involving the scalp, hair, nails and skin that do not respond to topical treatment. It has a role as an antibacterial agent and a Penicillium metabolite. It is an organochlorine compound, a member of 1-benzofurans, an oxaspiro compound, an antibiotic antifungal drug and a benzofuran antifungal drug.


The molecule <smiles>C1C2C3C(CCC2(C(C1)C([C@H](CC(C(C)C)C)O)C)C)C4(C(CC3)CCCC4)C</smiles> <smiles>C1C2C3C(CCC2(C(C1)C([C@H](CC(C(C)C)C)O)C)C)C4(C(CC3)CCCC4)C</smiles> is (22S)-22-hydroxy C28-steroid. It is also related to or classified as C28-steroid  . It is also related to or classified as 22-hydroxy steroid .


The molecule <smiles>C([C@H](C(=O)[O-])O)F</smiles> is the conjugate base of (S)-3-fluorolactic acid. It is an organofluorine compound and a hydroxy monocarboxylic acid anion. It derives from a propionate. It is a conjugate base of a (S)-3-fluorolactic acid.


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A polyprenyl glycosyl phosphate in which the glycosyl moiety is D-mannosyl and the polyprenyl group is di-trans,poly-cis-undecaprenyl. It is a conjugate acid of D-mannosyl ditrans,polycis-undecaprenyl phosphate(1-) . It is also related to or classified as mannose phosphate , polyprenyl glycosyl phosphate .


The molecule <smiles>CCC(=O)N1[C@@H]([C@H]([C@@H]1CO)C2=CC=CC=C2)CN(CC)C(=O)C3=CC(=CC=C3)F</smiles> <smiles>CCC(=O)N1[C@@H]([C@H]([C@@H]1CO)C2=CC=CC=C2)CN(CC)C(=O)C3=CC(=CC=C3)F</smiles> is N-ethyl-3-fluoro-N-[[(2S,3R,4R)-4-(hydroxymethyl)-1-(1-oxopropyl)-3-phenyl-2-azetidinyl]methyl]benzamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> is 1-[(4R,7S,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3-methoxyphenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O</smiles> is a C-glycosyl compound that is isovitexin in which the hydrogen at position 8 is replaced by a beta-D-glucosyl residue. It has a role as a metabolite. It is a trihydroxyflavone and a C-glycosyl compound. It derives from an isovitexin.


The molecule <smiles>C1=CC=C(C=C1)OCC(=O)O</smiles> is a monocarboxylic acid that is the O-phenyl derivative of glycolic acid. A metabolite of 2-phenoxyethanol, it is used in the manufacture of pharmaceuticals, pesticides, fungicides and dyes. It has a role as a human xenobiotic metabolite, an Aspergillus metabolite, a plant growth retardant and an allergen. It is a monocarboxylic acid and an aromatic ether. It derives from a glycolic acid. It is a conjugate acid of a phenoxyacetate.


The molecule <smiles>CC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3)O)O</smiles> is a member of the class of hydroxyanthraquinones that is anthracene-9,10-dione substituted by hydroxy groups at positions 1 and 6 and a methyl group at position 2. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite and an antibacterial agent.


The molecule <smiles>C[C@H]\\1C/C=C/[C@H]2[C@@H](C(=C([C@@H]3[C@@]2(C(=O)/C=C\\[C@@H]([C@@H](/C(=C1)/C)O)O)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)C)O</smiles> is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as a Chaetomium metabolite and an antineoplastic agent. It is a cytochalasan alkaloid, a member of indoles and a macrocycle.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(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)O</smiles> is a 3-hydroxy fatty acyl-CoA in which the 3-hydroxy fatty acyl group is specified as 3-hydroxyicosanoyl. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 3-hydroxy fatty acyl-CoA and a long-chain fatty acyl-CoA. It derives from a 3-hydroxyicosanoic acid. It is a conjugate acid of a 3-hydroxyicosanoyl-CoA(4-).


The molecule <smiles>[H][F+][H]</smiles> <smiles>[H][F+][H]</smiles> is fluoronium. It is a conjugate acid of hydrogen fluoride . It is also related to or classified as onium cation .


The molecule <smiles>CCCCOC(=O)C1=C(OC2=C1C=C(C=C2)NS(=O)(=O)C3=C4C=CC=C5C4=C(C=C3)NC5=O)C</smiles> <smiles>CCCCOC(=O)C1=C(OC2=C1C=C(C=C2)NS(=O)(=O)C3=C4C=CC=C5C4=C(C=C3)NC5=O)C</smiles> is 2-methyl-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]-3-benzofurancarboxylic acid butyl ester. It is also related to or classified as naphthalenes , sulfonic acid derivative .


The molecule <smiles>P(OCC=1O[C@@H](N2C=CC(=NC2=O)N)[C@H](O)C1)(O)(O)=O</smiles> <smiles>P(OCC=1O[C@@H](N2C=CC(=NC2=O)N)[C@H](O)C1)(O)(O)=O</smiles> is ddhCMP. Its functional parent is cytidine 5'-monophosphate . It is also related to or classified as pyrimidone .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)CC4CCOCC4</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)CC4CCOCC4</smiles> is 2-fluoro-N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-5-(4-oxanylmethyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O)[C@H]1N</smiles> <smiles>C[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O)[C@H]1N</smiles> is A trideoxyhexose comprising D-galactopyranose having the hydroxy groups at positions 2- and 4- replaced by acetamido and amino groups respectively and also deoxygenated at the 6-position. It is also related to or classified as amino sugar , trideoxyhexose derivative .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H](C2=O)O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O</smiles> is a steroid glucosiduronic acid that is 16alpha-hydroxyestrone in which the phenolic hydrogen has been replaced by a beta-D-glucuronyl residue. It is a steroid glucosiduronic acid, a 16alpha-hydroxy steroid, a 17-oxo steroid, a beta-D-glucosiduronic acid and a secondary alpha-hydroxy ketone. It derives from a 16alpha-hydroxyestrone. It is a conjugate acid of a 16alpha-hydroxyestrone 3-O-(beta-D-glucuronide)(1-).


The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)C)OS(=O)(=O)O</smiles> is a steroid sulfate that is 5alpha-pregnane-3beta,20alpha-diol in which both hydroxy hydrogens have been replaced by sulfo groups. It is a conjugate acid of a 5alpha-pregnane-3beta,20alpha-diol disulfate anion and a 5alpha-pregnane-3beta,20alpha-diol disulfate(2-).


The molecule <smiles>CC(=C)[C@@H]1CCC2=C(CC[C@]3(C)[C@@H]([C@@H](CCC=C(C)C)C(O)=O)[C@H](O)C[C@@]23C)[C@@]1(C)CCC(O)=O</smiles> <smiles>CC(=C)[C@@H]1CCC2=C(CC[C@]3(C)[C@@H]([C@@H](CCC=C(C)C)C(O)=O)[C@H](O)C[C@@]23C)[C@@]1(C)CCC(O)=O</smiles> is A tricyclic triterpenoid isolated from Poria cocos. It has the role of fungal metabolite . It is also related to or classified as secondary alcohol  . It is also related to or classified as dicarboxylic acid , tricyclic triterpenoid .


The molecule <smiles>C(=C\\C(=O)O)\\C(=O)O</smiles> is a butenedioic acid in which the double bond has cis- (Z)-configuration. It has a role as a plant metabolite, an algal metabolite and a mouse metabolite. It is a conjugate acid of a maleate(1-) and a maleate.


The molecule <smiles>CC[C@H]1C=CCC[C@]2(O1)C[C@@H]3CCC4=C([C@]5(CCC[C@H](O5)C)N=C(N34)N2)C(=O)O</smiles> is an organic heteropentacyclic guanidine alkaloid isolated from the marine sponge Crambe crambe. It has a role as a marine metabolite. It is an organic heteropentacyclic compound, a spiro compound, a monocarboxylic acid, an alkaloid and a member of guanidines.


The molecule <smiles>COP(=S)(OC1=CC(Cl)=C(Br)C=C1Cl)C1=CC=CC=C1</smiles> <smiles>COP(=S)(OC1=CC(Cl)=C(Br)C=C1Cl)C1=CC=CC=C1</smiles> is the (R)-enantiomer of leptophos. It is also related to or classified as O-(4-bromo-2,5-dichlorophenyl) O-methyl phenylphosphonothioate  .


The molecule <smiles>[NH3+]CCO.Cc1cc(C2CCCCC2)n([O-])c(=O)c1</smiles> <smiles>[NH3+]CCO.Cc1cc(C2CCCCC2)n([O-])c(=O)c1</smiles> is the ethanolamine salt of ciclopirox. A broad spectrum antigfungal agent, it also exhibits antibacterial activity against many Gram-positive and Gram-negative bacteria, and has anti-inflammatory properties. It is used a a topical treatment of fungal skin and nail infections. It has the role of ferroptosis inhibitor . It has the role of geroprotector . It has the role of antibacterial agent . It has the role of antiseborrheic . It is also related to or classified as organoammonium salt , hydroxypyridone antifungal drug .


The molecule <smiles>C1C[C@@H]2[C@H](COC[C@@H](CN2C(=O)C3=CN=CC=C3)O)O[C@@H]1CC(=O)NCC4=CC=C(C=C4)Cl</smiles> <smiles>C1C[C@@H]2[C@H](COC[C@@H](CN2C(=O)C3=CN=CC=C3)O)O[C@@H]1CC(=O)NCC4=CC=C(C=C4)Cl</smiles> is 2-[(3R,6aR,8S,10aR)-3-hydroxy-1-[oxo(3-pyridinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-chlorophenyl)methyl]acetamide. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .


The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2(C)C3=CC[C@@H](C(C)=C)[C@](C)(CCC(O)=O)C3=CC[C@]12C)C(O)=O</smiles> <smiles>CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2(C)C3=CC[C@@H](C(C)=C)[C@](C)(CCC(O)=O)C3=CC[C@]12C)C(O)=O</smiles> is A tricyclic triterpenoid isolated from Poria cocos. It has the role of fungal metabolite . It is also related to or classified as dicarboxylic acid , tricyclic triterpenoid .


The molecule <smiles>C1[C@]2([C@](CC=C(C1)C)(\C(\CC2)=C(/C)\C(=O)[O-])[H])C</smiles> <smiles>C1[C@]2([C@](CC=C(C1)C)(\C(\CC2)=C(/C)\C(=O)[O-])[H])C</smiles> is asperaculane D(1-). It is also related to or classified as sesquiterpene  . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CN(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)CC4CCOCC4</smiles> <smiles>CN(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)CC4CCOCC4</smiles> is [(8S,9R,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]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>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])(=O)O[C@H]2OC[C@H]([NH3+])[C@H](O)[C@H]2O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])(=O)O[C@H]2OC[C@H]([NH3+])[C@H](O)[C@H]2O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC</smiles> is the organophosphate oxoanion formed from beta-L-Ara4N-(KDO)2-lipid IVA by deprotonation of the carboxy and phosphate groups. Major microspecies at pH 7.3. It is also related to or classified as lipid IVA oxoanion , carbohydrate acid derivative anion .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (7Z,10Z,13Z,16Z)-docosatetraenoic acid. It is a member of the n-6 PUFA and is the product of linoleic acid metabolism. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It derives from an all-cis-docosa-7,10,13,16-tetraenoic acid. It is a conjugate acid of a (7Z,10Z,13Z,16Z)-docosatetraenoyl-CoA(4-).


The molecule <smiles>C[C@H]\\1CC[C@@H](C/C1=C\\C=C\\2/CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)/C=C/[C@H](C)C(C)C)C)O</smiles> is a hydroxy seco-steroid that is 9,10-secoergosta-5,7,22-triene substituted by a hydroxy group at position 3. A synthetic analogue of vitamin D that acts a bone density conservation agent. It has a role as a bone density conservation agent. It is a vitamin D, a hydroxy seco-steroid and a seco-ergostane.


The molecule <smiles>C(CC(=O)N)C(C(=O)O)N</smiles> is an alpha-amino acid that consists of butyric acid bearing an amino substituent at position 2 and a carbamoyl substituent at position 4. It has a role as a fundamental metabolite. It is an alpha-amino acid and a polar amino acid. It contains a 3-amino-3-oxopropyl group. It is a conjugate base of a glutaminium. It is a conjugate acid of a glutaminate.


The molecule <smiles>C[C@@H](C(=O)[O-])NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)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</smiles> is a UDP-N-acetylmuramoyl-L-alaninate(3-) in which the D-muramoyl fragment has alpha-configuration at its anomeric centre; major species at pH 7.3. It is a conjugate base of an UDP-N-acetyl-alpha-D-muramoyl-L-alanine.


The molecule <smiles>C[C@@H]1[C@H](CC[C@]2(C1CCC3=C2CC[C@]4([C@]3(CC[C@@H]4[C@H](C)CCC(=C)C(C)C)C)C)C)O</smiles> is a 3beta-sterol and a 14alpha-methyl steroid. It has a role as a mouse metabolite. It derives from a hydride of a 5alpha-ergostane.


The molecule <smiles>O1CC(COB1C=2C(=CC=CC2)C=O)(C)C</smiles> <smiles>O1CC(COB1C=2C(=CC=CC2)C=O)(C)C</smiles> is 2-Formylphenylboronic acid neopentyl glycol ester. It is also related to or classified as carbonyl compound .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC4=C(C=C3)OCO4)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC4=C(C=C3)OCO4)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzodioxole-5-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)C(=C)CC[C@H]([C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@@H](C(C)=C)[C@](C)(CCC(O)=O)C3=CC[C@]12C)C(O)=O</smiles> <smiles>CC(C)C(=C)CC[C@H]([C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@@H](C(C)=C)[C@](C)(CCC(O)=O)C3=CC[C@]12C)C(O)=O</smiles> is A tricyclic triterpenoid isolated from Poria cocos. It has the role of fungal metabolite . It is also related to or classified as secondary alcohol  . It is also related to or classified as dicarboxylic acid , tricyclic triterpenoid .


The molecule <smiles>C1CCN(CC1)CCNC(=O)C[C@@H]2C=C[C@H]([C@H](O2)CO)NC(=O)C3=CN=CC=C3</smiles> <smiles>C1CCN(CC1)CCNC(=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-[2-(1-piperidinyl)ethylamino]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=CC=C(C=C1)C(C(=O)O)O</smiles> is a 2-hydroxy monocarboxylic acid that is acetic acid in which two of the methyl hydrogens are substituted by phenyl and hydroxyl groups. It has a role as an antibacterial agent and a human xenobiotic metabolite. It is a 2-hydroxy monocarboxylic acid and a member of benzenes. It derives from an acetic acid. It is a conjugate acid of a mandelate.


The molecule <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C(O)=O)[C@@H](OP(O)(=O)O[C@H]2OC[C@H](N)[C@H](O)[C@H]2O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C(O)=O)[C@@H](OP(O)(=O)O[C@H]2OC[C@H](N)[C@H](O)[C@H]2O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC</smiles> is A lipid A comprising lipid IVA glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues and carrying an additional 4-amino-4-deoxy-beta-L-arabinopyranosyl esterifying group. It is a conjugate acid of beta-L-Ara4N-(KDO)2-lipid IVA(4-) . It is also related to or classified as lipid As .


The molecule <smiles>C[N+]1(CCCC1)CC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\\OC)/C4=CSC(=N4)N)SC2)C(=O)[O-]</smiles> is a cephalosporin bearing (1-methylpyrrolidinium-1-yl)methyl and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It has a role as an antibacterial drug. It is a cephalosporin and an oxime O-ether. It is a conjugate base of a cefepime(1+).


The molecule <smiles>CC[C@]12C[C@@]([C@H]3[C@@]4([C@H]1N(CC4)CC=C2)C5=CC=CC=C5N3)(C(=O)OC)O</smiles> is a monoterpenoid indole alkaloid obtained by formal hydration across the 2,3-double bond of tabersonine. It has a role as a plant metabolite. It is a methyl ester, an organic heteropentacyclic compound, a tertiary alcohol, a monoterpenoid indole alkaloid, a tertiary amino compound and an alkaloid ester. It derives from a tabersonine. It is a conjugate base of a (3R)-3-hydroxy-2,3-dihydrotabersoninium.


The molecule <smiles>C[N+](C)(C)[C@@H](CC1=CN=C(N1)[Se]C[C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+])C(=O)[O-]</smiles> is a peptide anion that is the conjugate base of N(alpha)-(L-gamma-glutamyl)-hercynyl-L-selenocysteine and major species at pH 7.3. It derives from a N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine. It is a conjugate base of a N(alpha)-(L-gamma-glutamyl)-hercynyl-L-selenocysteine.


The molecule <smiles>CCCCCCCC(=O)O[C@@H]1[C@@H]([C@H]([C@@H](O[C@H]1O[C@H]2[C@@H](O[C@@H]3[C@@H]([C@@H]2OC(=O)CCCCCCCCC[C@@H](O[C@H]4[C@H](O3)[C@H]([C@H]([C@H](O4)C)O)O)CCCCC)O)C)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC(=O)[C@@H](C)CC)OC(=O)/C=C/C6=CC=CC=C6)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O</smiles> is a resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line. It has a role as a metabolite. It is a cinnamate ester, a macrocyclic lactone, a pentasaccharide derivative, a resin glycoside and an octanoate ester. It derives from a (S)-2-methylbutyric acid, a trans-cinnamic acid and a jalapinolic acid.


The molecule <smiles>O=C(O)/C=C/CCCCCCC(=O)OC</smiles> <smiles>O=C(O)/C=C/CCCCCCC(=O)OC</smiles> is Pantheric acid C. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>O=C1C2=C(O)C=3C(=CC(O)=C(C3C)C(=O)OC)C=C2C(=O)[C@@]4([C@@]1(O)C(O)=CC(=O)[C@H]4O)O</smiles> <smiles>O=C1C2=C(O)C=3C(=CC(O)=C(C3C)C(=O)OC)C=C2C(=O)[C@@]4([C@@]1(O)C(O)=CC(=O)[C@H]4O)O</smiles> is 3,8-didemethyltetracenomycinC. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>C1=C(C=C2C3=C1C(=C(C=C3C(=O)N(C2=O)C(=O)NN)S(=O)(=O)[O-])N)S(=O)(=O)[O-]</smiles> is an anionic fluorescent dye derived from 4-amino-1,8-naphthalimide. It has a role as a fluorochrome. It derives from a 4-amino-1,8-naphthalimide.


The molecule <smiles>COc1c(oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O)-c1ccc(O)cc1</smiles> <smiles>COc1c(oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O)-c1ccc(O)cc1</smiles> is A  glycosyloxyflavone that is 4',5,7-trihydroxy-3-methoxyflavone attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage.  It is isolated from the whole plant of Lepisorus contortus. It has the role of metabolite . Its functional parent is kaempferol . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as monomethoxyflavone  .  It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as dihydroxyflavone , monosaccharide derivative .


The molecule <smiles>CCCO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>CCCO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A branched glycoside consiting of propyl alpha-L-rhamnoside having alpha-L-rhamnosyl and N-acetyl-beta-D-glucosaminyl residues at the 2- and 2-positions respectively. It is also related to or classified as glycoside  . It is also related to or classified as trisaccharide derivative .


The molecule <smiles>C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)NC(=O)[C@H](CC3=CSC=N3)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N)NC(=O)CN)O</smiles> is a fifteen-membered glycopeptide comprising glycyl, glutaminyl, alanyl, glycyl, 3-(1,3-thiazol-4-yl)alanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.


The molecule <smiles>C(CC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)[C@H](C(=O)O)N</smiles> is an oligopeptide comprising five D-glutamic acid residues linked by peptidic bonds between the amino and gamma-carboxy groups. It derives from a D-glutamic acid.


The molecule <smiles>COC1=C(C=CC(=C1)C(C(=O)O)O)O</smiles> is an aromatic ether that is the 3-O-methyl ether of 3,4-dihydroxymandelic acid. It has a role as a human metabolite. It is an aromatic ether, a 2-hydroxy monocarboxylic acid and a member of phenols. It derives from a mandelic acid. It is a conjugate acid of a vanillylmandelate.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (8Z,11Z,14Z)-3-oxoicosa-8,11,14-trienoic acid. It is a long-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA and a 3-oxo-fatty acyl-CoA. It is a conjugate acid of an (8Z,11Z,14Z)-3-oxoicosa-8,11,14-trienoyl-CoA(4-).


The molecule <smiles>C[C@H](CCC[C@H](C)C(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C</smiles> is a steroid acid anion that is the conjugate base of (25S)-Delta(4)-dafachronic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (25S)-Delta(4)-dafachronic acid.


The molecule <smiles>C1C2C3C(CCC2(C(C1)C([C@H](CC(C(C)C)CC)O)C)C)C4(C(CC3)CCCC4)C</smiles> <smiles>C1C2C3C(CCC2(C(C1)C([C@H](CC(C(C)C)CC)O)C)C)C4(C(CC3)CCCC4)C</smiles> is (22S)-22-hydroxy C29-steroid. It is also related to or classified as C29-steroid  . It is also related to or classified as 22-hydroxy steroid .


The molecule <smiles>C=12N(N=C(C(C1C(=CC=C2)OCCOC)=O)C(=O)O)C3=CC=C(C=C3)Cl</smiles> <smiles>C=12N(N=C(C(C1C(=CC=C2)OCCOC)=O)C(=O)O)C3=CC=C(C=C3)Cl</smiles> is A member of the class of cinnolines that is 1-(p-chlorophenyl)cinnolin-4-one which is substituted at positions 3 and 5 by carboxy and 2-methoxyethoxy groups, respectively. It is a chemical hybridisation agent, used for the sterilisation of wheat. It has the role of chemical hybridisation agent . It is also related to or classified as monocarboxylic acid , aromatic ether , cinnolines , monochlorobenzenes .


The molecule <smiles>CCC(=O)N1C[C@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC(C)C</smiles> <smiles>CCC(=O)N1C[C@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC(C)C</smiles> is (6R,7R,8S)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-4-(1-oxopropyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@H]3CO)CC(=O)OC</smiles> <smiles>CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@H]3CO)CC(=O)OC</smiles> is 2-[(1S,3R,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester. It is also related to or classified as amino acid amide .


The molecule <smiles>COc1c(oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O)-c1ccc(O)cc1</smiles> <smiles>COc1c(oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O)-c1ccc(O)cc1</smiles> is A  glycosyloxyflavone that is 4',5,7-trihydroxy-3-methoxyflavone attached to a rutionsyl residue at position 7.  It is isolated from the whole plant of Lepisorus contortus. It has the role of metabolite . Its functional parent is kaempferol . It is also related to or classified as monomethoxyflavone  . It is also related to or classified as rutinoside  .  It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as dihydroxyflavone , disaccharide derivative .


The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=N3)C</smiles> <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=N3)C</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 17 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.


The molecule <smiles>CN1C=C(C=CC1=O)C(=O)N</smiles> is a pyridone that is 2-pyridone substituted with a carboxamide group at C-5 and a methyl group at N-1. It has a role as a metabolite and a mouse metabolite. It is a pyridinecarboxamide, a pyridone and a member of methylpyridines.


The molecule <smiles>C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C</smiles> is a sterol 3-beta-D-glucoside having 24-methylenecholesterol as the sterol component. It is a sterol 3-beta-D-glucoside and a monosaccharide derivative. It derives from a 24-methylenecholesterol.


The molecule <smiles>CC(=O)NC1=NC(=CS1)C2=CC(=CC=C2)NS(=O)(=O)C3=CC=CC4=C3C=CC=C4N(C)C</smiles> is a sulfonamide resulting from the formal condensation of the sulfonic acid group of 5-(dimethylamino)naphthalene-1-sulfonic acid with the aniline nitrogen of 3-(2-acetamido-1,3-thiazol-4-yl)aniline. It has been reported that by triggering an endoplasmic reticulum (ER) stress response, HA15 can reduce the viability of melanoma cells without being toxic to normal cells. It has a role as an antineoplastic agent. It is a sulfonamide, a member of 1,3-thiazoles, a member of acetamides, a tertiary amino compound, an aminonaphthalene and a biaryl.


The molecule <smiles>O=C1C2=C([C@@H](O)C[C@@H]3[C@@]2(CC[C@H]([C@@]3(O)C)O)C)[C@@H]4CC[C@@H]([C@]4(C1)C)[C@@H](CC/C(=C/C)/CO)C</smiles> <smiles>O=C1C2=C([C@@H](O)C[C@@H]3[C@@]2(CC[C@H]([C@@]3(O)C)O)C)[C@@H]4CC[C@@H]([C@]4(C1)C)[C@@H](CC/C(=C/C)/CO)C</smiles> is Antcamphorol C. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>P(OCC=1O[C@@H](N2C=CC(NC2=O)=O)[C@H](O)C1)(O)(O)=O</smiles> <smiles>P(OCC=1O[C@@H](N2C=CC(NC2=O)=O)[C@H](O)C1)(O)(O)=O</smiles> is ddhUMP. Its functional parent is uridine 5'-monophosphate . It is also related to or classified as pyrimidone .


The molecule <smiles>COc1c(oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O)-c1ccc(O)c(O)c1</smiles> <smiles>COc1c(oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O)-c1ccc(O)c(O)c1</smiles> is A glycosyloxyflavone that is 3',4',5,7-tetrahydroxy-3-methoxyflavone attached to (6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It is isolated from the whole plant of Lepisorus contortus. It has the role of metabolite .  It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as trihydroxyflavone , disaccharide derivative .


The molecule <smiles>[H]C(=O)COCCOc1ccc(Nc2c(Cl)cccc2Cl)c(CC(O)=O)c1</smiles> <smiles>[H]C(=O)COCCOc1ccc(Nc2c(Cl)cccc2Cl)c(CC(O)=O)c1</smiles> is A member of the class of phenylacetic acids that is phenylacetic acid having a (2,6-dichlorophenyl)amino group at the 2-position and a 2-(2-oxoethoxy)ethoxy group at the 5-position. It has the role of allergen . Its functional parent is phenylacetic acid . Its functional parent is diphenylamine . It is also related to or classified as dichlorobenzene  . It is also related to or classified as phenylacetic acids .


The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC(=CC=C3)Cl)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC(=CC=C3)Cl)C(=O)N(C[C@@H]1OC)C)C</smiles> is 3-chloro-N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C3=C(C(=O)NC3=O)C4=CN=CN4</smiles> is a member of indoles, a member of maleimides and a member of pyrroles. It has a role as a metabolite.


The molecule <smiles>C1=CC(=CC=C1N)S(=O)(=O)[O-]</smiles> is an aminobenzenesulfonate that is the conjugate base of 4-aminobenzenesulfonic acid. It has a role as a xenobiotic metabolite. It is a conjugate base of a 4-aminobenzenesulfonic acid.


The molecule <smiles>CNCC(=O)O</smiles> is a N-alkylglycine that is the N-methyl derivative of glycine. It is an intermediate in the metabolic pathway of glycine. It has a role as a glycine transporter 1 inhibitor, a glycine receptor agonist, a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a N-alkylglycine, a N-methyl-amino acid and a member of N-methylglycines. It is a conjugate base of a sarcosinium. It is a conjugate acid of a sarcosinate. It is a tautomer of a sarcosine zwitterion.


The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H]([C@]4(C)C(=O)O)O)C)C</smiles> is a steroid acid that is 3beta-hydroxy-4alpha-methyl-5alpha-cholesta-8,24-diene in which the hydrogen at the 4beta position has been replaced by a carboxy group. It is a steroid acid and a 3beta-hydroxy steroid. It is a conjugate acid of a 3beta-hydroxy-4alpha-methyl-5alpha-cholesta-8,24-diene-4beta-carboxylate.


The molecule <smiles>CC[C@@H](C)[C@H](C(=O)[O-])O</smiles> is a 2-hydroxy-3-methylpentanoate in which the stereocentres at positions 2 and 3 both have R-configuration. It is a (2R)-2-hydroxy fatty acid anion and a 2-hydroxy-3-methylpentanoate. It is a conjugate base of a (2R,3R)-2-hydroxy-3-methylpentanoic acid.


The molecule <smiles>[H]C(C)=C1C(C)C2=CC3=C(C(C)=O)C(C)=C4C=C5[C@@H](C)[C@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=[N+]5[Mg--]5(N34)N3C(=CC1=[N+]25)C(C)=C1C(=O)[C@H](C(=O)OC)C6=C31</smiles> <smiles>[H]C(C)=C1C(C)C2=CC3=C(C(C)=O)C(C)=C4C=C5[C@@H](C)[C@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=[N+]5[Mg--]5(N34)N3C(=CC1=[N+]25)C(C)=C1C(=O)[C@H](C(=O)OC)C6=C31</smiles> is bacteriochlorophyll b. It is also related to or classified as methyl ester  . It is also related to or classified as bacteriochlorophyll  .


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 [(8R,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>NC(=[NH2+])NCCCCNC(=O)c1ccccc1</smiles> <smiles>NC(=[NH2+])NCCCCNC(=O)c1ccccc1</smiles> is the conjugate acid of benzoylagmatine arising from protonation of the guanidino group; major species at pH 7.3. It is a conjugate acid of benzoylagmatine . It is also related to or classified as guanidinium ion  .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4=CN=CC=C4</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4=CN=CC=C4</smiles> is 3-fluoro-N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[1-oxo-2-(3-pyridinyl)ethyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C</smiles> is a retinoid that is all-trans-retinal carrying an oxo substituent at position 4 on the cyclohexenyl ring. It has a role as a mouse metabolite. It is an enal, a retinoid and an enone. It derives from an all-trans-retinal.


The molecule <smiles>COc1c(oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O)-c1ccc(O)cc1</smiles> <smiles>COc1c(oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O)-c1ccc(O)cc1</smiles> is A glycosyloxyflavone that is  4',5,7-trihydroxy-3-methoxyflavone attached to a 6-O-alpha-L-arabinofuranosyl-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It is isolated from the whole plant of Lepisorus contortus. It has the role of metabolite . It is also related to or classified as monomethoxyflavone  .  It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as dihydroxyflavone , disaccharide derivative .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4CCCC4</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4CCCC4</smiles> is N-[(4S,7R,8S)-5-(cyclopentylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@]1(O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O1)C(O)=O</smiles> <smiles>C[C@]1(O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O1)C(O)=O</smiles> is A carbohydrate derivative consisting of beta-D-galactose having a 1-carboxyethylidene group masking the 3-and 4-positions. Its functional parent is D-galactopyranose . It is also related to or classified as cyclic ketal , carbohydrate derivative .


The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)[O-])[NH3+])N</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 4-amino-L-phenylalanine; major species at pH 7.3. It is a tautomer of a 4-amino-L-phenylalanine.


The molecule <smiles>CC1(CCC2=C(O1)C(=CC3=C2[C@H]4[C@@H](CO3)C5=CC6=C(C=C5O4)OCO6)O)C</smiles> is a member of the class of pterocarpans that is pterocarpan substituted by a hydroxy group at position 3, a methylenedioxy group across positions 8 and 9 and a 2,2-dimethyltetrahydro-2H-pyran ring fused across positions 1 and 2 (the 8aR,14aR stereoisomer). Isolated from the stem barks of Maackia amurensis,it exhibits cytotoxicity against human cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a member of pterocarpans, an organic heterohexacyclic compound and a member of phenols.


The molecule <smiles>N=1N(C(=C(C1C)C(=O)N(C2=CC=C(C(=C2)CC(C)C)C(OC)(C(F)(F)F)C(F)(F)F)C(=O)C(C)C)C)C</smiles> <smiles>N=1N(C(=C(C1C)C(=O)N(C2=CC=C(C(=C2)CC(C)C)C(OC)(C(F)(F)F)C(F)(F)F)C(=O)C(C)C)C)C</smiles> is A dicarboximide resulting from the formal condensation of the amino group of 4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-3-isobutylaniline with isobutyric acid and with 1,3,5-trimethylpyrazole-4-carboxylic acid. Developed by Nihon Nohyaku Co. Ltd. (Japan), it is a pro-acaricide, with its metabolite (the -NH form lacking the isubutanoyl group) exhibiting high activity on mitochondrial complex II. It has been reported to be very effective in controlling spider mites (Tetranychus, Oligonychus, and Panonychus species) during all life stages. It is also related to or classified as ether  .  It is also related to or classified as dicarboximide  . It is also related to or classified as pyrazoles , organofluorine acaricide .


The molecule <smiles>C1=C(C=C(C(=C1O)O)O)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a galloyl-beta-D-glucose compound having a galloyl group at the 1-position. It is a gallate ester and a galloyl beta-D-glucose.


The molecule <smiles>CCCCC/C=C\\C[C@@H](/C=C/C=C/C=C/[C@H](CCCC(=O)[O-])O)O</smiles> is a leukotriene anion that is the conjugate base of Delta(6)-trans-12-epi-leukotriene B4, obtained by deprotonation of the carboxylic acid function; major species at pH 7.3. It is a leukotriene anion, a hydroxy polyunsaturated fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a Delta(6)-trans-12-epi-leukotriene B4.


The molecule <smiles>CCCCC[C@H](N)C(O)=O</smiles> <smiles>CCCCC[C@H](N)C(O)=O</smiles> is an optically active form of 2-aminoheptanoic acid having L-configuration. It is also related to or classified as 2-aminoheptanoic acid  .


The molecule <smiles>COC1=C(C=C(C=C1)C=NNC(=O)C2=CC(=CC=C2)[N+](=O)[O-])OS(=O)(=O)C3=CC=CC=C3</smiles> <smiles>COC1=C(C=C(C=C1)C=NNC(=O)C2=CC(=CC=C2)[N+](=O)[O-])OS(=O)(=O)C3=CC=CC=C3</smiles> is benzenesulfonic acid [2-methoxy-5-[[[(3-nitrophenyl)-oxomethyl]hydrazinylidene]methyl]phenyl] ester. It is also related to or classified as benzenesulfonate ester  .


The molecule <smiles>C1(=CC=CC=C1C(=O)OCCCCCCCC)C(=O)O</smiles> <smiles>C1(=CC=CC=C1C(=O)OCCCCCCCC)C(=O)O</smiles> is A phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of octanol. It has the role of human xenobiotic metabolite . Its functional parent is octan-1-ol . It is also related to or classified as phthalic acid monoester .


The molecule <smiles>CN(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)C4CC4</smiles> <smiles>CN(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)C4CC4</smiles> is cyclopropyl-[(8R,9S,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]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>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CN=CN=C3)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CN=CN=C3)C</smiles> is 1-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@@]4(C)COC(O)[C@@]3(C[C@@H](OC(C)=O)[C@@H]4O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C1=CC[C@@]1(C)[C@H](C(O)=O)[C@](C)(CC[C@]21C)[C@H](C)C(C)C</smiles> <smiles>[H][C@]12CC[C@@]3([H])[C@@]4(C)COC(O)[C@@]3(C[C@@H](OC(C)=O)[C@@H]4O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C1=CC[C@@]1(C)[C@H](C(O)=O)[C@](C)(CC[C@]21C)[C@H](C)C(C)C</smiles> is A triterpene glycoside and hemiacetal isolated from a fermentation of Hormonema sp. and which specifically inhibits glucan synthesis in fungal cells. It has the role of antifungal agent . It is also related to or classified as lactol  . It is also related to or classified as triterpenoid saponin , monosaccharide derivative .


The molecule <smiles>C[C@@H](CCCC(C)C)[C@@H]1CC[C@]2([C@]1(CC[C@H]3[C@H]2CC=C4[C@@]3([C@@H](CC(=O)C4(C)C)O)C)C)C</smiles> is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S)-lanost-5-ene substituted by an oxo group at position 3 and a beta-hydroxy group at position 1. It has a role as a plant metabolite. It is a cyclic terpene ketone, a secondary alcohol, a tirucallane triterpenoid and a 3-oxo-Delta(5)-steroid.


The molecule <smiles>CS(=O)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O</smiles> is a member of the class of adenosines obtained by replacement of the 5'-hydroxy group of adenosine by a methylsulfinyl group. It has a role as a Camellia sinensis metabolite and a human urinary metabolite. It is a member of adenosines and a sulfoxide.


The molecule <smiles>COc1cc(ccc1O)[C@@H](O)[C@@H](CO)Oc1ccc(\C=C\CO)cc1OC</smiles> <smiles>COc1cc(ccc1O)[C@@H](O)[C@@H](CO)Oc1ccc(\C=C\CO)cc1OC</smiles> is A member of the class of  propane-1,3-diols that is propane-1,3-diol substituted at position 1 by a 4-hydroxy-3-methoxyphenyl and at position 2 by a 4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenoxy group (the 1R,2R stereoisomer). It is isolated from the whole plant of Lepisorus contortus. It has the role of metabolite . Its functional parent is glycerol . It is also related to or classified as guaiacols  . It is also related to or classified as propane-1,3-diols , guaiacyl lignin , phenylpropanoid .


The molecule <smiles>C[C@H](CCC[C@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C</smiles> is a Delta(4)-dafachronic acid that has S configuration at position 25 (the carbon attached to the carboxy group). Found in Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a conjugate acid of a (25S)-Delta(4)-dafachronate.


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC(=C(C=C5)O)O)O)O)O</smiles> is a quercetin O-glucoside that is quercetin 7-O-beta-D-glucoside carrying an additional alpha-L-rhamnosyl residue at position 3. It has a role as a plant metabolite. It is an alpha-L-rhamnoside, a monosaccharide derivative, a polyphenol, a beta-D-glucoside, a quercetin O-glucoside and a trihydroxyflavone.


The molecule <smiles>O[C@H]1CO[C@@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>O[C@H]1CO[C@@H](O)[C@@H](O)[C@H]1O</smiles> is A L-ribopyranose with an alpha-configuration at the anomeric position. It is also related to or classified as L-ribopyranose  .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CCOCC4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CCOCC4</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-8-[4-oxanyl(oxo)methyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\C=C\\[C@H](/C=C\\CCCC(=O)[O-])O)O</smiles> is a dihydroxydocosahexaenoate that is the conjugate base of resolvin D5, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a resolvin D5.


The molecule <smiles>OC[C@H]1O[C@H]([C@@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>OC[C@H]1O[C@H]([C@@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is arauridine. It has the role of metabolite . It is also related to or classified as N-glycosyl compound  .


The molecule <smiles>[H]C(=O)\C=C\CCCCC</smiles> <smiles>[H]C(=O)\C=C\CCCCC</smiles> is the (E)-isomer of oct-2-enal. It has the role of volatile oil component . It has the role of antifungal agent . It is also related to or classified as oct-2-enal  .


The molecule <smiles>C[N+](C)(C)[C@@H](CC1=CN=C(N1)[Se]C[C@@H](C(=O)[O-])[NH3+])C(=O)[O-]</smiles> is an L-alpha-amino acid zwitterion formed from hercynylselenocysteine by transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a hercynylselenocysteine.


The molecule <smiles>CC(C)C(=O)OCCCC1=CC2=C(C(=C1)OC)OC(=C2)C3=CC4=C(C=C3)OCO4</smiles> is a fatty acid ester obtained by the formal condensation of egonol with isobutyric acid. It has been isolated from the fruits of Styrax agrestis. It has a role as a metabolite and a plant metabolite. It is a member of 1-benzofurans, an aromatic ether, a member of benzodioxoles and a fatty acid ester. It derives from an isobutyric acid and an egonol. It derives from a hydride of a 1-benzofuran.


The molecule <smiles>O=C1[C@H](NC([C@@H](NC([C@@H](CC(C)C)NC(=O)[C@@H](NC([C@@H](C(C)C)NC(=O)[C@@H]2CSC(N2)[C@H](C(C)C)N1)=O)CC=3C=4C=CC=CC4NC3)=O)C(C)C)=O)C(C)C</smiles> <smiles>O=C1[C@H](NC([C@@H](NC([C@@H](CC(C)C)NC(=O)[C@@H](NC([C@@H](C(C)C)NC(=O)[C@@H]2CSC(N2)[C@H](C(C)C)N1)=O)CC=3C=4C=CC=CC4NC3)=O)C(C)C)=O)C(C)C</smiles> is A thiazolidine-containing homodetic cyclic peptide that is isolated from human nasal bacteria. Exhibits bactericidal activity against many major pathogens including methicillin-resistant Staphylococcus aureus (MRSA). It has the role of human metabolite . It has the role of rat metabolite .     It is also related to or classified as macrocycle  . It is also related to or classified as homodetic cyclic peptide , indoles , peptide antibiotic , thiazolidines .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCCSCCC(=O)OC)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O</smiles> is a tripartite compound comprising an alpha-D-Gal unit linked to beta-D-GlcNAc, which is in turn linked to a CETE (2-[(2-carbomethoxyethylthio)]ethyl; 2-{[2-(methoxycarbonyl)ethylsulfanyl]}ethyl) moiety. It is a glycoside, a disaccharide derivative, a methyl ester and an organic sulfide.


The molecule <smiles>COCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\\OC)/C3=CSC(=N3)N)SC1)C(=O)O</smiles> is a third-generation cephalosporin antibiotic with methoxymethyl and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamino substituents at positions 3 and 7, respectively, of the cephem skeleton. Given by mouth as its proxetil ester prodrug, it is used to treat acute otitis media, pharyngitis, and sinusitis. It has a role as an antibacterial drug. It is a cephalosporin and a carboxylic acid.


The molecule <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@H]4CNCC(=O)N4[C@@H]3CO</smiles> <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@H]4CNCC(=O)N4[C@@H]3CO</smiles> is (6S,7R,8S)-7-[4-(1-cyclopentenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCC(C)C=O</smiles> is a methylbutanal in which the methyl substituent is at position 2. It has a role as a volatile oil component, a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a 2-methyl-branched fatty aldehyde and a methylbutanal.


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=C(C=C3)C4=CC=CC=N4)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=C(C=C3)C4=CC=CC=N4)C</smiles> is 1-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[[4-(2-pyridinyl)phenyl]methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC[C@H]1C=CCC[C@]2(O1)C[C@@H]3CC[C@H]4N3C(=N[C@]5([C@H]4C(=O)OCCCCCCCCCCCCCCCC(=O)N(CCCN)C[C@H](CCN)O)CCC[C@H](O5)C)N2</smiles> is an organic heteropentacyclic guanidine alkaloid isolated from the marine sponge Crambe crambe and Batzella. It exhibits anti-HIV-1 and anti-HSV-1 activity. It has a role as an anti-HIV-1 agent, an anti-HSV-1 agent, an antimalarial and a marine metabolite. It is an alkaloid, a carboxylic ester, a member of guanidines, an organic heteropentacyclic compound, a secondary alcohol, a spiro compound, a primary amino compound and a monocarboxylic acid amide.


The molecule <smiles>O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)c(O)c2)O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@H]1O</smiles> <smiles>O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)c(O)c2)O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@H]1O</smiles> is Calceolarioside B. It has the role of metabolite . It is also related to or classified as hydroxycinnamic acid .


The molecule <smiles>C[C@]1(OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O1)C(O)=O</smiles> <smiles>C[C@]1(OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O1)C(O)=O</smiles> is A 4,6-O-[(1R)-1-carboxyethylidene]-D-galactose having beta-configuration at the anomeric centre. It is also related to or classified as 4,6-O-[(1R)-1-carboxyethylidene]-D-galactose  .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2O)O)CO)O)O)O)O</smiles> is a glycosylglucose consisting of a beta-D-xylopyranose residue and a D-glucopyranose residue joined in sequence by a (1->3) glycosidic bond. It derives from a beta-D-xylose and a D-glucopyranose.


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](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O</smiles> is a trisaccharide consisting of a beta-D-galactopyranose residue and two beta-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It derives from a beta-cellobiose and a beta-lactose.


The molecule <smiles>COC1=C(C=C2[C@H]3C[C@@H]4C([C@@H](OC=C4C(=O)N3CCC2=C1)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=C)O</smiles> is an organic heterotetracyclic compound that is an alkaloidal glycoside isolated from Alangium salviifolium. It has a role as a plant metabolite. It is an isoquinoline alkaloid, a beta-D-glucoside, a member of isoquinolines, an aromatic ether, an olefinic compound, a member of phenols, an organic heterotetracyclic compound and a terpene glycoside.


The molecule <smiles>C1=CC=C(C=C1)[As+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC(=C(C=C4)O)O</smiles> is an arsonium ion consisting of tetraphenylarsonium having two hydroxy groups at positions 3 and 4 on one of the phenyl rings. It is a polyatomic cation and an arsonium ion. It derives from a hydride of a tetraphenylarsonium.


The molecule <smiles>C1=CC=C(C=C1)CC(C(=O)O)NC(=O)CCC(C(=O)O)N</smiles> is a dipeptide composed of glutamic acid and phenylalanine joined together by a peptide linkage. It has a role as a human metabolite. It derives from a glutamic acid and a phenylalanine.


The molecule <smiles>C(=C/CCCCCCCCCCCC)\CC(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> <smiles>C(=C/CCCCCCCCCCCC)\CC(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> is (3E)-hexadec-3-enoyl-CoA(4-). It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  .


The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[O-]C(=O)[C@@H]1N2[C@@H](CC2=O)O\C1=C/C=O</smiles> <smiles>[O-]C(=O)[C@@H]1N2[C@@H](CC2=O)O\C1=C/C=O</smiles> is A monocarboxylic acid anion that is the conjugate base of clavaldehyde, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of bacterial metabolite . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>COC1=CC=CC=C1NC(=O)N2CCCCN3[C@H](C2)[C@@H]([C@@H]3CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> <smiles>COC1=CC=CC=C1NC(=O)N2CCCCN3[C@H](C2)[C@@H]([C@@H]3CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> is (8S,9S,10R)-9-[4-(3-cyanophenyl)phenyl]-10-(hydroxymethyl)-N-(2-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4CC4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4CC4</smiles> is 1-[(4R,7R,8S)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)OC(=O)CCCCCCCC(=O)[O-]</smiles> is the conjugate base of 2-azelaoyl-sn-glycero-3-phosphocholine, obtained by deprotonation of the free carboxy group; major species at pH 7.3. It is a conjugate base of a 2-azelaoyl-sn-glycero-3-phosphocholine.


The molecule <smiles>[H][C@]1(O[C@@H](OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@H](OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> is A glycosylmannose consisting of an beta-D-galactofuranosyl residue attached to alpha-D-mannopyranose at the 6-position. It is also related to or classified as glycosylmannose .


The molecule <smiles>C1=C(N=C(S1)N)/C(=N/OCC(=O)[O-])/C(=O)N[C@H]2[C@H](N(C2=O)S(=O)(=O)O)COC(=O)N</smiles> is the monocarboxylic acid anion formed by deprotonating carumonam at the carboxyl proton. It is a conjugate base of a carumonam.


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC)OC)O)NC(=O)[C@H](CCO)O</smiles> is an N-acyl-hexosamine that is the methyl alpha-glycoside of the terminal moiety, and presumed antigenic determinant, of the O-specific polysaccharide of Vibrio cholerae O:1, serotype Ogawa. It has a role as an epitope. It is a N-acyl-hexosamine and a methyl mannoside. It derives from an alpha-D-mannose.


The molecule <smiles>[H][C@]1(OC[C@](O)(CO)[C@H]1O)O[C@H]1[C@H](OCCc2ccc(O)cc2)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)\C=C\c1ccc(O)c(O)c1</smiles> <smiles>[H][C@]1(OC[C@](O)(CO)[C@H]1O)O[C@H]1[C@H](OCCc2ccc(O)cc2)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)\C=C\c1ccc(O)c(O)c1</smiles> is beta-(4-hydroxyphenyl)ethyl-3-O-E-caffeoyl-O-[beta-D-apiofuranosyl-(1->2)]-beta-D-glucopyranoside. It has the role of metabolite . It is also related to or classified as hydroxycinnamic acid .


The molecule <smiles>C[N+]1(CCCC1)CCCCC[N+]2(CCCC2)C.[C@@H]([C@H](C(=O)[O-])O)(C(=O)O)O.[C@@H]([C@H](C(=O)[O-])O)(C(=O)O)O</smiles> is the bitartrate salt of pentolinium. It has a role as an antihypertensive agent. It contains a pentolinium ion.


The molecule <smiles>C1=CC=C(C=C1)C[C@H](C(=O)[O-])O</smiles> is a (2R)-2-hydroxy monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of (R)-3-phenyllactic acid. It is a 3-phenyllactate and a (2R)-2-hydroxy monocarboxylic acid anion. It is a conjugate base of a (R)-3-phenyllactic acid. It is an enantiomer of a (S)-3-phenyllactate.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=NC=CN=C3</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=NC=CN=C3</smiles> is 2-methoxy-N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyrazinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O1C([C@H](O)[C@H](O)C(O[C@@H]2OC([C@H](O)C(O)[C@@H]2O)C)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)CO[C@@H]6OC([C@H](O)C(O[C@@H]7OC[C@@H](O)[C@H](O)C7O)[C@@H]6O)C</smiles> <smiles>O1C([C@H](O)[C@H](O)C(O[C@@H]2OC([C@H](O)C(O)[C@@H]2O)C)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)CO[C@@H]6OC([C@H](O)C(O[C@@H]7OC[C@@H](O)[C@H](O)C7O)[C@@H]6O)C</smiles> is Kaempferol 3-rhamnosyl-(1->2)-[xylosyl-(1->3)-rhamnosyl-(1->6)-galactoside]. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O=C1NCCCC(NC1)=O</smiles> <smiles>O=C1NCCCC(NC1)=O</smiles> is Hexahydro-1,4-diazocine-2,5-dione. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[H][C@]1(O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> is A glycosylmannose consisting of an beta-D-galactofuranosyl residue attached to alpha-D-mannopyranose at the 3-position. It has the role of epitope . It is also related to or classified as glycosylmannose .


The molecule <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)OC)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)OC)OC[C@@H]1C)C)OC)C</smiles> is 1-(3-methoxyphenyl)-3-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C</smiles> is the (9Z,12Z)-stereoisomer of cholesteryl octadeca-9,12-dienoate. It has a role as a human metabolite and a mouse metabolite. It derives from a linoleic acid.


The molecule <smiles>C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)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)C)O)O)O)C)C)O[C@H]([C@@H]1O)C=C(C)C</smiles> is a sterol 3-beta-D-glucoside that is 16,23-epoxycholest-24-ene-3,22-diol substituted by a 6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl moiety at position 3 via a glycosidic linkage (the 3beta,5beta,16beta,22R,23S stereoisomer). Isolated from bulbs of Ornithogalum saundersiae, it exhibits inhibitory activity on proliferation of human peripheral blood lymphocytes. It has a role as a metabolite and an antineoplastic agent. It is a cholestanoid, a cyclic ether, a sterol 3-beta-D-glucoside, a trisaccharide derivative and a 22-hydroxy steroid.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COS(=O)(=O)O)O)O)O)O</smiles> is a glycosylglucose derivative that consists of beta-D-glucose having a 6-sulfated beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is a glycosylglucose derivative and an oligosaccharide sulfate.


The molecule <smiles>CCO[C@@]1(CC(CO1)[C@@H]2CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C)C)[C@H]6C(O6)(C)C</smiles> is a tetracyclic triterpenoid found in Dysoxylum lenticellatum. It has a role as a plant metabolite. It is a tetracyclic triterpenoid and an epoxide.


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](OC([C@@H]2NC(=O)C)O)CO)O)O</smiles> is an aminodisaccharide consisting of N-acetylneuraminic acid and 2-acetamido-2-deoxy-D-galactopyranose joined in sequence by a (2->3) glycosidic bond. It is a member of neuraminic acids, an amino disaccharide, a monocarboxylic acid and a member of acetamides.


The molecule <smiles>OC(CCCCCCCCCCCCCCCC(C)C)=O</smiles> <smiles>OC(CCCCCCCCCCCCCCCC(C)C)=O</smiles> is A branched-chain saturated fatty acid that is octadecanoic (stearic) acid carrying a methyl substituent at position 17. Its functional parent is octadecanoic acid . It is a conjugate acid of 17-methyloctadecanoate . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as branched-chain saturated fatty acid , methyl-branched fatty acid .


The molecule <smiles>O=C1O[C@H]([C@H](CCCC[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@@H]2O)O)CO)C)C)C[C@@H](O)[C@H](C(=O)N[C@@H](C(N([C@H]1[C@H](CC)C)C)=O)CC3=CC=CC=C3)C</smiles> <smiles>O=C1O[C@H]([C@H](CCCC[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@@H]2O)O)CO)C)C)C[C@@H](O)[C@H](C(=O)N[C@@H](C(N([C@H]1[C@H](CC)C)C)=O)CC3=CC=CC=C3)C</smiles> is Colletotrichamide A. It is also related to or classified as glycoside  . It is also related to or classified as cyclodepsipeptide  .


The molecule <smiles>N1(C(=CC(C(=C1C2=CC=C(C=C2)Cl)C(=O)[O-])=O)C)CC.[K+]</smiles> <smiles>N1(C(=CC(C(=C1C2=CC=C(C=C2)Cl)C(=O)[O-])=O)C)CC.[K+]</smiles> is A potassium salt resulting from the reaction of equimolar amounts of karetazan and potassium hydroxide. It is used as a chemical hybridisation agent for commercial hybrid seed production. It is not approved for use within the European Union. It has the role of chemical hybridisation agent . It is also related to or classified as potassium salt .


The molecule <smiles>S1C(C=2ON=C(C(=O)NC3CCCCC3)C2)=CC=C1</smiles> <smiles>S1C(C=2ON=C(C(=O)NC3CCCCC3)C2)=CC=C1</smiles> is N-Cyclohexyl-5-(2-thienyl)-1,2-oxazole-3-carboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CN=CC=C3)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CN=CC=C3)C</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]1(OC[C@](O)(CO)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H](CO)O[C@H]1OCCc1ccc(O)c(O)c1</smiles> <smiles>[H][C@]1(OC[C@](O)(CO)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H](CO)O[C@H]1OCCc1ccc(O)c(O)c1</smiles> is beta-(3,4-dihydroxyphenyl)ethyl-4-O-E-caffeoyl-O-[beta-D-apiofuranosyl-(1->2)]-beta-D-glucopyranoside. It has the role of metabolite . It is also related to or classified as hydroxycinnamic acid .


The molecule <smiles>C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O</smiles> is an amino disaccharide consisting of alpha-L-rhamnose having an N-acetyl beta-D-glucosaminyl residue attached at the 2-position. It is also related to or classified as amino disaccharide , glycosylrhamnose derivative .


The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C</smiles> is 3-methoxy-N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC[C@H](C)C(=O)C1=C(C=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O</smiles> is a monosaccharide derivative that consists of multifidol attached to a beta-D-glucopyranosyl residue at position 1 via a glycosidic linkage. Isolated from Acacia mearnsii, it exhibits anti-inflammatory activity. It has a role as a metabolite, an anti-inflammatory agent and a cyclooxygenase 1 inhibitor. It is a butanone, a monosaccharide derivative, a member of resorcinols and a beta-D-glucoside. It derives from a multifidol.


The molecule <smiles>CC(C)(C)C1=CC(=C(C=C1)C(C)(C)C)O</smiles> is a member of the class of phenols that is phenol substituted by tert-butyl groups at position 2 and 5. It has a role as a plant metabolite and a mammalian metabolite. It is a member of phenols and an alkylbenzene.


The molecule <smiles>CC(=CCC/C(=C/CC/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)/C)/C)C</smiles> is a multi-methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of farnesoic acid. It is an unsaturated fatty acyl-CoA, a multi-methyl-branched fatty acyl-CoA and a medium-chain fatty acyl-CoA. It derives from a farnesoic acid and a coenzyme A.


The molecule <smiles>C[C@H](C(=O)SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+])O</smiles> is conjugate base of (R)-S-lactoylglutathione. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (R)-S-lactoylglutathione.


The molecule <smiles>C/C(=C\\C1=CC=C(C=C1)C(C)(C)C)/C=C(C#N)C#N</smiles> is a dinitrile that is tert-butylbenzene in which the hydrogen at the para- position is substituted by a 4,4-dicyano-2-methylbuta-1,3-dien-1-yl group (the trans isomer). It is used as a matrix in matrix-assisted laser desorption/ionization (MALDI) mass spectrometry. It has a role as a MALDI matrix material.


The molecule <smiles>CCCOC(=O)C1=CC=C(C=C1)OS(=O)(=O)[O-]</smiles> is a phenyl sulfate oxoanion that is the conjugate base of propyl 4-hydroxybenzoate sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a propyl 4-hydroxybenzoate sulfate.


The molecule <smiles>P(OCC=1O[C@@H](N2C=3N=C(N)NC(=O)C3N=C2)[C@H](O)C1)(O)(O)=O</smiles> <smiles>P(OCC=1O[C@@H](N2C=3N=C(N)NC(=O)C3N=C2)[C@H](O)C1)(O)(O)=O</smiles> is ddhGMP. Its functional parent is guanosine 5'-monophosphate . It is also related to or classified as oxopurine , pyrimidone .


The molecule <smiles>C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is A linear tetrasaccharide consisting of four alpha-L-rhamnose units joined by sequential (1->2)-, (1->3)- and (1->2)-linkages. It is also related to or classified as tetrasaccharide  .


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)CCCCCCCCC)O)O</smiles> is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a decanoyl group attached to the nitrogen. It derives from an alpha-D-galactose and a decanoic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCCN\\1C2=CC=CC=C2O/C1=C\\C=C\\C3=[N+](C4=CC=CC=C4O3)CCCCCCCCCCCCCCCCCC</smiles> is the cationic form of a C3 cyanine dye having 3-octadecyl-1,3-benzoxazol-2(3H)-yl units at each end. It has a role as a fluorochrome. It is a Cy3 dye, a member of 1,3-benzoxazoles and a benzoxazolium ion.


The molecule <smiles>[H][C@]1(OC[C@](O)(CO)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](COC(=O)\C=C\c2ccc(O)c(O)c2)O[C@H]1OCCc1ccc(O)c(O)c1</smiles> <smiles>[H][C@]1(OC[C@](O)(CO)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](COC(=O)\C=C\c2ccc(O)c(O)c2)O[C@H]1OCCc1ccc(O)c(O)c1</smiles> is beta-(3,4-dihydroxyphenyl)ethyl-6-O-E-caffeoyl-O-[beta-D-apiofuranosyl-(1->2)]-beta-D-glucopyranoside. It has the role of metabolite . It is also related to or classified as hydroxycinnamic acid .


The molecule <smiles>C([C@@H]1[C@H]([C@@H](C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O</smiles> is the furanose form of D-fructose 1,6-bisphosphate. It derives from a D-fructofuranose. It is a conjugate acid of a D-fructofuranose 1,6-bisphosphate(4-).


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CC1C(O1)C/C=C\\CCCCCC(=O)[O-]</smiles> is a docosanoid anion that is the conjugate base of (7Z,13Z,16Z,19Z)-10,11-epoxydocosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate. It is a conjugate base of a (7Z,13Z,16Z,19Z)-10,11-epoxydocosatetraenoic acid.


The molecule <smiles>CCOC(=O)C1C(C(=C(N=C1C)C)C(=O)OCC)C(=O)OCC(=O)N2CCC3=CC=CC=C32</smiles> <smiles>CCOC(=O)C1C(C(=C(N=C1C)C)C(=O)OCC)C(=O)OCC(=O)N2CCC3=CC=CC=C32</smiles> is 2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylic acid O4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] ester O3,O5-diethyl ester. It is also related to or classified as indoles .


The molecule <smiles>CC(C)(C)C(=O)OCOP(=O)(COCCN1C=NC2=C1N=CN=C2N)OCOC(=O)C(C)(C)C</smiles> <smiles>CC(C)(C)C(=O)OCOP(=O)(COCCN1C=NC2=C1N=CN=C2N)OCOC(=O)C(C)(C)C</smiles> is an organic phosphonate that is the dipivoxil ester of adefovir. A prodrug for adefovir, an HIV-1 reverse transcriptase inhibitor, adefovir pivoxil is used to treat chronic hepatitis B viral infection. It has the role of antiviral drug . It has the role of prodrug . It has the role of nephrotoxic agent . It has the role of HIV-1 reverse transcriptase inhibitor . It has the role of DNA synthesis inhibitor . Its functional parent is adefovir . It is also related to or classified as 6-aminopurines  . It is also related to or classified as ether  . It is also related to or classified as organic phosphonate , carbonate ester .


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=CC=C3)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> is N-[[(3R,9R,10S)-16-(benzenesulfonamido)-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-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(=CNNC(=O)C2=CC=C(C=C2)Cl)N=C1</smiles> <smiles>C1=CC(=CNNC(=O)C2=CC=C(C=C2)Cl)N=C1</smiles> is 4-chloro-N'-(2-pyrrolylidenemethyl)benzohydrazide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>[H]C(=O)[C@@H](O)[C@@H](O)[C@@H](O)CO</smiles> <smiles>[H]C(=O)[C@@H](O)[C@@H](O)[C@@H](O)CO</smiles> is aldehydo-L-ribose. It is also related to or classified as L-ribose  . It is also related to or classified as aldehydo-ribose  .


The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC[C@@H](C)[C@@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)C(NC1=O)C(C)C)[C@H](C)C(C)C</smiles> <smiles>CC[C@@H](C)[C@@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)C(NC1=O)C(C)C)[C@H](C)C(C)C</smiles> is A cyclodepsipeptide antibiotic, which is isolated from the filamentous fungus Aureobasidium pullulans R106 and is toxic to yeast at low concentrations (0.1-0.5 ug/ml). It has the role of inositol phosphorylceramide synthase inhibitor .  It is also related to or classified as cyclodepsipeptide  . It is also related to or classified as peptide antibiotic .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCCCCCC(=O)OCC(CO)O</smiles> is a fatty acid ester resulting from the formal condensation of the hydroxy group at position-1 of glycerol with the carboxy group of (15Z)-tetracosenoic acid. It is a 1-monoglyceride and a fatty acid ester. It derives from a glycerol and a (15Z)-tetracosenoic acid.


The molecule <smiles>CCC(C)C(C(=O)O)NC</smiles> is an isoleucine derivative that is isoleucine in which one of the hydrogens attached to the alpha-nitrogen is substituted by a methyl group. It is an isoleucine derivative and a N-methyl-amino acid.


The molecule <smiles>[H][C@]1(OC[C@](O)(CO)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H](CO)O[C@H]1OCCc1ccc(O)cc1</smiles> <smiles>[H][C@]1(OC[C@](O)(CO)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H](CO)O[C@H]1OCCc1ccc(O)cc1</smiles> is A  phenylethanoid that is the 4-O-E-caffeoyl-O-[beta-D-apiofuranosyl-(1->2)]-beta-D-glucopyranosyl derivative of 4-(2-hydroxyethyl)phenol. Isolated from  Lepisorus contortus, it exhibits inhibitory activities against  aromatase and NF-kappaB. It has the role of EC 1.14.14.14 (aromatase) inhibitor . It has the role of NF-kappaB inhibitor . It has the role of plant metabolite . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as alkyl caffeate ester  . It is also related to or classified as phenylethanoid .


The molecule <smiles>CC(C)CC(C(=O)O)[NH3+]</smiles> is an alpha-amino-acid cation that is the conjugate acid of leucine, arising from protonation of the amino group. It is a conjugate acid of a leucine.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)NCCOP(=O)(O)O</smiles> is a N-acylethanolamine phosphate in which the acyl group is specifed as (9Z)-octadec-9-enoyl. It is a lysophosphatidic acid-1 (LPA1) receptor agonist. It derives from an oleic acid.


The molecule <smiles>O(C(C)(C)C)C(=O)N1CC(NCCC1)C(OCC)=O</smiles> <smiles>O(C(C)(C)C)C(=O)N1CC(NCCC1)C(OCC)=O</smiles> is 1-tert-Butyl 3-ethyl 1,4-diazepane-1,3-dicarboxylate. It is also related to or classified as alpha-amino acid ester  .


The molecule <smiles>COC1=CC(=CC(=C1O)O)/C=C/C(=O)O</smiles> is ferulic acid in which the ring hydrogen at position 5 is substituted by a hydroxy group. It is a hydroxycinnamic acid and a methoxycinnamic acid. It is a conjugate acid of a 5-hydroxyferulate.


The molecule <smiles>[Na+].CCC#CC(C)C1(CC=C)C(=O)N=C([O-])N(C)C1=O</smiles> <smiles>[Na+].CCC#CC(C)C1(CC=C)C(=O)N=C([O-])N(C)C1=O</smiles> is the sodium salt of methohexital. It has the role of intravenous anaesthetic . It is also related to or classified as organic sodium salt .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl</smiles> is N-[(3S,9R,10R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-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-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H]3CO[C@@](C)(O[C@@H]3[C@H](O)[C@H]2NC(C)=O)C(O)=O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H]3CO[C@@](C)(O[C@@H]3[C@H](O)[C@H]2NC(C)=O)C(O)=O)[C@H]1O</smiles> is an amino trisaccharide consisting of beta-L-rhamnose at the reducing end having a 4,6-O-[(1S)-1-carboxyethylidene]-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl group attached at the 4-position. It is also related to or classified as amino trisaccharide , cyclic ketal , carbohydrate derivative .


The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCCCC(=O)[O-])OO</smiles> is a monocarboxylic acid anion that is the conjugate base of N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]-gamma-aminobutanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a monocarboxylic acid anion and a N-acyl-gamma-aminobutyrate. It is a conjugate base of a N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutyric acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)OCC</smiles> is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of arachidic (icosanoic) acid with the hydroxy group of ethanol. It derives from an icosanoic acid.


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O</smiles> is a flavone C-glycoside that is luteolin substituted by a 2-O-alpha-L-rhamnopyranosyl-(1''->2')]-beta-D-xylopyranosyl residue at positon 6. It has been isolated from the leaves and roots of Petrorhagia velutina. It has a role as a plant metabolite. It is a disaccharide derivative, a flavone C-glycoside and a tetrahydroxyflavone. It derives from a luteolin.


The molecule <smiles>CN1C(=CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O</smiles> is a member of the class of dihydrofolic acids that is dihydrofolic acid carrying a methyl substituent at position 5. It has a role as a mouse metabolite, a rat metabolite and a human xenobiotic metabolite.


The molecule <smiles>C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)C)OC(=O)C(C)C)C)O)F)C</smiles> is a steroid ester, an 11beta-hydroxy steroid, a 20-oxo steroid, an acetate ester, a fluorinated steroid and a 3-oxo-Delta(1),Delta(4)-steroid. It derives from a betamethasone.


The molecule <smiles>N1(C(=CC(C(=C1C2=CC=C(C=C2)Cl)C(=O)[O-])=O)C)CC</smiles> <smiles>N1(C(=CC(C(=C1C2=CC=C(C=C2)Cl)C(=O)[O-])=O)C)CC</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of karetazan. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=NC=CN=C3</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=NC=CN=C3</smiles> is 2-methoxy-N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyrazinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)NC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO[C@@]8(C[C@@H]([C@H]([C@@H](O8)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O)NC(=O)C)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[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)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O</smiles> is a branched amino oligosaccharide that is a dodecasaccharide derivative comprising a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the reducing-end N-acetyl-beta-D-glucosamine residue of which is linked (1->6) an alpha-L-fucosyl residue, while to the beta-D-mannose residue are linked two N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide units via (1->3) and (1->6) linkages. It is a glucosamine oligosaccharide and an amino oligosaccharide.


The molecule <smiles>CC[C@H](C)C(=O)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC[C@H](C)C(=O)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A monosaccharide derivative that consists of multifidol attached to a  beta-D-glucopyranosyl residue at position 1 via a glycosidic linkage. Isolated from Acacia mearnsii, it exhibits anti-inflammatory activity. It has the role of metabolite . It has the role of cyclooxygenase 1 inhibitor . It has the role of anti-inflammatory agent . Its functional parent is multifidol . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as butanone , resorcinols , monosaccharide derivative .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C</smiles> is (4S,7R,8S)-N-(3,5-dimethyl-4-isoxazolyl)-14-[[(3-fluoroanilino)-oxomethyl]amino]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]3[C@H]([C@H]2/C=C/C4=[NH+]C=C(C=C4)C5=CC(=CC=C5)F)[C@H](OC3=O)C</smiles> is a pyridinium ion obtained by protonation of the pyridine nitrogen in vorapaxar. It is a conjugate acid of a vorapaxar.


The molecule <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP(O)(=O)O[C@H]1OC[C@H](N)[C@H](O)[C@H]1O</smiles> <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP(O)(=O)O[C@H]1OC[C@H](N)[C@H](O)[C@H]1O</smiles> is A lipid A derivative in which the phospho group at the anomeric carbon is esterified with a 4-amino-4-deoxy-beta-L-arabinopyranosyl group. It is a conjugate acid of lipid IIA(3-) . It is a conjugate acid of lipid IIA(2-) . It is also related to or classified as lipid As .


The molecule <smiles>CSCCC(=O)/C(=C/[O-])/O</smiles> is conjugate base of 1,2-dihydroxy-5-(methylthio)pent-1-en-3-one arising from deprotonation of the 2-hydroxy group. It is a conjugate base of a 1,2-dihydroxy-5-(methylthio)pent-1-en-3-one.


The molecule <smiles>CCCCCC/C=C\\CCCCCCCC(=O)NCC(=O)[O-]</smiles> is an N-acylglycinate resulting from the deprotonation of the carboxy group of N-[(9Z)-hexadecenoyl]glycine. The major species at pH 7.3. It is a N-acylglycinate and a N-(fatty acyl)-glycine(1-). It is a conjugate base of a N-[(9Z)-hexadecenoyl]glycine.


The molecule <smiles>[O-]c1ccccc1[N+]([O-])=O</smiles> <smiles>[O-]c1ccccc1[N+]([O-])=O</smiles> is the conjugate base of 2-nitrophenol; major apecies at pH 7.3. It is also related to or classified as phenolate anion .


The molecule <smiles>C1=CC(=CC(=C1)C(F)(F)F)C(=O)O</smiles> is a benzoic acid carrying a trifluoromethyl substituent at the 3-position. It is a member of benzoic acids and a member of (trifluoromethyl)benzenes.


The molecule <smiles>C[C@H](C[C@@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C)O)C(C)C</smiles> is a brassinosteroid that is 6-deoxocathasterone in which the hydroxy group at position 3 has been oxidised to the corresponding ketone. It is a brassinosteroid, a 22-hydroxy steroid and a 3-oxo-5alpha-steroid. It derives from a hydride of a campestane.


The molecule <smiles>C1CC2=C(C1)SC3=C2C(=O)NC(=N3)SCCCC(=O)NCCCO</smiles> <smiles>C1CC2=C(C1)SC3=C2C(=O)NC(=N3)SCCCC(=O)NCCCO</smiles> is N-(3-hydroxypropyl)-4-[(1-oxo-2,6,7,8-tetrahydrocyclopenta[2,3]thieno[2,4-b]pyrimidin-3-yl)thio]butanamide. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .