The molecule <smiles>CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O</smiles> is an alpha-D-galactoside having a methyl substituent at the anomeric position. It is an alpha-D-galactoside, a methyl D-galactoside and a monosaccharide derivative.


The molecule <smiles>CS(=O)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 a glucosinolate that is the conjugate base of glucoraphanin. It derives from a butylglucosinolate. It is a conjugate base of a glucoraphanin.


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


The molecule <smiles>C1=CC=C(C=C1)/C=C/CCC(=O)CCC2=CC=C(C=C2)O</smiles> is a diarylheptanoid that is hept-6-en-3-one substituted by a 4-hydroxyphenyl group at position 1 and a phenyl group at position 7 respectively. It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a ketone and a member of phenols.


The molecule <smiles>C1=CC=C(C(=C1)C2=NN(C(=N2)C3=CC=CC=C3O)C4=CC=C(C=C4)C(=O)O)O</smiles> is a member of the class of triazoles, deferasirox is 1,2,4-triazole substituted by a 4-carboxyphenyl group at position 1 and by 2-hydroxyphenyl groups at positions 3 and 5. An orally active iron chelator, it is used to manage chronic iron overload in patients receiving long-term blood transfusions. It has a role as an iron chelator. It is a member of triazoles, a monocarboxylic acid, a member of benzoic acids and a member of phenols. It derives from a 2,2'-(1-phenyl-1H-1,2,4-triazole-3,5-diyl)diphenol.


The molecule <smiles>COC1=CC=C(C=C1)CC(C#N)/C(=C/C2=CC(=C(C=C2)OC)O)/C#N</smiles> is a dinitrile that is butanedinitrile substituted by 3-hydroxy-4-methoxybenzylidene and 4-methoxybenzyl groups at positions 2 and 3 respectively. Isolated from the culture broth of the fungus Neosartorya fischeri, it exhibits antifungal activity. It has a role as an antifungal agent and a fungal metabolite. It is a dinitrile and a member of guaiacols.


The molecule <smiles>C[C@@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@H]([C@@]3(CCC(=O)OC)COC(=O)C)C(C)(C)O)C)C)[C@@H](C/C=C(/C)\\C(=O)O)OC(=O)C</smiles> is a tricyclic triterpenoid that is 3,4-secolanosta-8,24-diene-3,26-dioic acid 3-methylester substituted by acetoxy groups at positions 19 and 22 and a hydroxy group at position 4. It is isolated from the fruiting bodies of the Vietnamese mushroom Ganoderma colossum and displays inhibitory activity towards the enzyme HIV protease. It has a role as a HIV protease inhibitor and a fungal metabolite. It is an acetate ester, a tertiary alcohol, a tricyclic triterpenoid, a dicarboxylic acid monoester and a methyl ester. It derives from a hydride of a lanostane.


The molecule <smiles>CCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CC(C)N(C)C</smiles> is a member of the class of phenothiazines that is 10H-phenothiazine substituted by a 2-(dimethylamino)propyl group at nitrogen atom and a propanoyl group at position 2. It has a role as a phenothiazine antipsychotic drug, a dopaminergic antagonist, a serotonergic antagonist, a muscarinic antagonist, a histamine antagonist and a sedative. It is a member of phenothiazines, an aromatic ketone and a tertiary amino compound. It derives from a hydride of a 10H-phenothiazine.


The molecule <smiles>[C@@]12([C@@]3([C@H](C[C@](C1)(CN3CCC=4C5=C(C=CC(=C5)O)NC42)[H])CC)[H])[H]</smiles> <smiles>[C@@]12([C@@]3([C@H](C[C@](C1)(CN3CCC=4C5=C(C=CC(=C5)O)NC42)[H])CC)[H])[H]</smiles> is an organic heteropentacyclic compound that is ibogamine in which the indole hydrogen para to the indole nitrogen has been replaced by a hydroxy group. It is the primary (and long-lived) metabolite of ibogaine, the psychoactive indole alkaloid found in the African rainforest shrub Tabernanthe iboga. It has the role of psychotropic drug . It has the role of serotonin uptake inhibitor . It has the role of kappa-opioid receptor agonist . It has the role of NMDA receptor antagonist . Its functional parent is ibogaine . It is also related to or classified as organic heteropentacyclic compound , secondary amino compound , tertiary amino compound , monoterpenoid indole alkaloid .


The molecule <smiles>C(C(/C=C/C=C/C=C\[C@H](CCCC([O-])=O)O)=O)/C=C\CCCCC</smiles> <smiles>C(C(/C=C/C=C/C=C\[C@H](CCCC([O-])=O)O)=O)/C=C\CCCCC</smiles> is an icosanoid anion that is the conjugate base of 12-dehydro-leukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as icosanoid anion .


The molecule <smiles>C(NCC(=O)N[C@H](C(NCC(NCC(=O)NCC(NCC(=O)NCC(NCC(=O)NCC(NCC(=O)NCC(NCC=1OC=C(C=2SC=C(C(NCC(NCC(=O)N[C@H](C(NCC(NCC(NCC3=NC(=CS3)C(NCC(NCC4=NC(=CS4)C(=O)N[C@H](C(N[C@H](C(=O)NCC5=NC(=CS5)C=6OC=C(C(=O)NCC(NCC(=O)N[C@H](C(NCC(=O)NCC=7OC=C(N7)C(NCC(=O)NCC8=NC(=CO8)C(NCC(N[C@H](C(=O)N[C@H](C(N[C@H](C(O)=O)[C@H](CC)C)=O)CC9=CNC=N9)CO)=O)=O)=O)=O)CC(N)=O)=O)N6)CC(N)=O)=O)CO)=O)=O)=O)=O)=O)CCC(N)=O)=O)=O)N2)N1)=O)=O)=O)=O)=O)=O)[C@H](CC)C)([C@H](C(C)C)N)=O</smiles> <smiles>C(NCC(=O)N[C@H](C(NCC(NCC(=O)NCC(NCC(=O)NCC(NCC(=O)NCC(NCC(=O)NCC(NCC=1OC=C(C=2SC=C(C(NCC(NCC(=O)N[C@H](C(NCC(NCC(NCC3=NC(=CS3)C(NCC(NCC4=NC(=CS4)C(=O)N[C@H](C(N[C@H](C(=O)NCC5=NC(=CS5)C=6OC=C(C(=O)NCC(NCC(=O)N[C@H](C(NCC(=O)NCC=7OC=C(N7)C(NCC(=O)NCC8=NC(=CO8)C(NCC(N[C@H](C(=O)N[C@H](C(N[C@H](C(O)=O)[C@H](CC)C)=O)CC9=CNC=N9)CO)=O)=O)=O)=O)CC(N)=O)=O)N6)CC(N)=O)=O)CO)=O)=O)=O)=O)=O)CCC(N)=O)=O)=O)N2)N1)=O)=O)=O)=O)=O)=O)[C@H](CC)C)([C@H](C(C)C)N)=O</smiles> is the current microcin B17, CHEBI:64624 is a precursor, see fig. 2. It has the role of DNA synthesis inhibitor . It is also related to or classified as microcin .


The molecule <smiles>COC1=CC2=C(C=C1C3=COC4=CC(=C(C=C4C3=O)OC)[O-])OCO2</smiles> is a flavonoid oxoanion that is the conjugate base of dalpatein, obtained by deprotonation of the 7-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a dalpatein.


The molecule <smiles>CC(=O)O[C@H]1C[C@@]([C@@H]2C=C[C@@]([C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)(C)O)(C)O</smiles> is a sesquiterpene lactone and an organic heterotricyclic compound that is 2,3,3a,4,5,6,6a,9,9a,9b-decahydroazuleno[4,5-b]furan substituted by an acetoxy group at position 4, hydroxy groups at positions 6 and 9, methyl groups at positions 6 and 9, a methylidene group at position 3 and an oxo group at position 2. It is a guaianolide isolated from Chrysanthemum boreale and has been shown to exhibit cytotoxic activity against human cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a sesquiterpene lactone, an organic heterotricyclic compound, an acetate ester, a tertiary alcohol and a gamma-lactone.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CCCCCCC(=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 (10Z,13Z,16Z)-3-oxodocosatrienoic acid. It is an unsaturated fatty acyl-CoA, a very long-chain fatty acyl-CoA and a 3-oxo-fatty acyl-CoA. It is a conjugate acid of a (10Z,13Z,16Z)-3-oxodocosatrienoyl-CoA(4-).


The molecule <smiles>CC(C)CCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)N)O</smiles> is a phosphosphigolipid that is 15-methylhexadecasphing-4-enine bearing a single phospho substituent at position 1. It derives from a 15-methylhexadecasphing-4-enine. It is a conjugate acid of a 15-methylhexadecasphing-4-enine 1-phosphate(1-).


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)/C=C/C2=CC=CC=C2C(F)(F)F)NC(=O)[C@H](CC(=O)O)NC(=O)C</smiles> is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a (2E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl- group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a lipopeptide and a polypeptide.


The molecule <smiles>C1CN(CCC1O[C@@H](C2=CC=C(C=C2)Cl)C3=CC=CC=N3)CCCC(=O)O.C1=CC=C(C=C1)S(=O)(=O)O</smiles> is an organosulfonate salt obtained by combining equimolar amounts of bepotastine and benzenesulfonic acid. A topical, selective and non-sedating histamine (H1) receptor antagonist used for treatment of itching associated with allergic conjunctivitis. It has a role as a H1-receptor antagonist and an anti-allergic agent. It contains a bepotastine(1+).


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@H](OC([C@@H]2O)O)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)O)O</smiles> is a branched amino trisaccharide that is D-galactopyranose in which the hydroxy groups at positions 3 and 4 have been converted into the corresponding 2-acetamido-2-deoxy-alpha-D-glucopyranosyl and beta-D-mannopyranosyl derivatives, respectively. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-Manp-(1->4)-D-Galp.


The molecule <smiles>C1=C[N+](=CC(=C1O)O)C[C@@H](C(=O)O)N</smiles> is a pyridinium ion that is L-alanine in which a methyl hydrogen is replaced by a 3,4-dioxidopyridinium-1-yl group. It is a conjugate acid of a 3-(3,4-dioxidopyridinium-1-yl)-L-alanine(1-) and a 3-(3,4-dihydroxypyridinium-1-yl)-L-alanine zwitterion.


The molecule <smiles>C([C@@H]1[C@H]([C@H]([C@H](O1)O)O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O</smiles> is a D-ribose 5-triphosphate in which the ribose is in the furanose form and has alpha-configuration at the anomeric centre. It is a conjugate acid of an alpha-D-ribose 5-triphosphate(4-).


The molecule <smiles>[Cl-].[H]C(=Cc1n(-c2ccc(CCl)cc2)c2cc(Cl)c(Cl)cc2[n+]1-c1ccc(CCl)cc1)C([H])=C1Oc2ccccc2N1C</smiles> <smiles>[Cl-].[H]C(=Cc1n(-c2ccc(CCl)cc2)c2cc(Cl)c(Cl)cc2[n+]1-c1ccc(CCl)cc1)C([H])=C1Oc2ccccc2N1C</smiles> is mitoTracker Green FM. It has the role of fluorochrome . It is also related to or classified as organic chloride salt , cyanine dye .


The molecule <smiles>O1C(C=2C(OC)=CC(O)=C(O)C2)=C(OC)C(=O)C=3C1=CC(O)=CC3O</smiles> <smiles>O1C(C=2C(OC)=CC(O)=C(O)C2)=C(OC)C(=O)C=3C1=CC(O)=CC3O</smiles> is 5,7,4',5'-Tetrahydroxy-3,2'-dimethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


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


The molecule <smiles>CCCCCCCCCCCCCCCCS(=O)(=O)CC(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)CS(=O)(=O)CCCCCCCCCCCCCCCC</smiles> is a glycoside that consists of beta-D-galactosyl-(1->4)-beta-D-glucose where the hydrogen of the anomeric OH group is substituted by a 3-(hexadecylsulfonyl)-2-[(hexadecylsulfonyl)methyl]propyl group. It is a glycoside, a sulfone and a disaccharide derivative. It derives from a lactose.


The molecule <smiles>C=1(C=NC(=CC1)C(F)(F)F)[C@H]([S@](C)(=NC#N)=O)C</smiles> <smiles>C=1(C=NC(=CC1)C(F)(F)F)[C@H]([S@](C)(=NC#N)=O)C</smiles> is A [methyl(oxido){1-[6-(trifluoromethyl)pyridin-3-yl]ethyl}-lambda(6)-sulfanylidene]cyanamide that has R configuration at both the sulfur atom and at the carbon attached to position 3 of the pyridine ring. It is also related to or classified as [methyl(oxido){1-[6-(trifluoromethyl)pyridin-3-yl]ethyl}-lambda(6)-sulfanylidene]cyanamide  .


The molecule <smiles>C(C(C(=O)[O-])O)C(=O)C(=O)[O-]</smiles> is an oxo dicarboxylate obtained by deprotonation of both carboxy groups of 4-hydroxy-2-oxoglutaric acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 4-hydroxy-2-oxoglutarate(1-).


The molecule <smiles>CC(=O)N[C@@H](CSC1=C(C(=O)C=C2C1=NC3=C(O2)C=CC(=C3)C(=O)O)N)C(=O)O</smiles> is a cysteine derivative that is the S-(2-amino-8-carboxy-3-oxo-3H-phenoxazin-1-yl) derivative of N-acetyl-L-cysteine. It has a role as a metabolite. It is a cysteine derivative, a N-acetyl-amino acid, a phenoxazine and a L-cysteine derivative. It is a conjugate acid of a grixazone B(2-).


The molecule <smiles>O([C@H]1C(O)[C@@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)C)[C@@H]5OC([C@@H](O)C(O)[C@H]5O)COC(=O)/C=C/C6=CC=C(O[C@@H]7OC([C@@H](O)[C@H](O)C7O)CO)C=C6</smiles> <smiles>O([C@H]1C(O)[C@@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)C)[C@@H]5OC([C@@H](O)C(O)[C@H]5O)COC(=O)/C=C/C6=CC=C(O[C@@H]7OC([C@@H](O)[C@H](O)C7O)CO)C=C6</smiles> is Quercetin 3-(6-[4-glucosyl-p-coumaryl]glucosyl)(1->2)-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1</smiles> <smiles>CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1</smiles> is an N-sulfonylurea that is urea in which a hydrogen attached to one of the nitrogens is substituted by 4-chlorobenzenesulfonyl group and a hydrogen attached to the other nitrogen is substituted by propyl group. Chlorpropamide is a hypoglycaemic agent used in the treatment of type 2 (non-insulin-dependent) diabetes mellitus not responding to dietary modification. It has the role of hypoglycemic agent . It has the role of insulin secretagogue . It is also related to or classified as N-sulfonylurea  . It is also related to or classified as monochlorobenzenes .


The molecule <smiles>C(=NO)(N)N</smiles> is a member of the class of guanidines that is guanidine in which one of the hydrogens attached to the nitrogen at position 1 is substituted by a hydroxy group. It has a role as an antineoplastic agent and an antiviral agent. It is a member of guanidines and a one-carbon compound. It derives from a guanidine and a carbamimidoylazanium.


The molecule <smiles>[NH4+].CC(C)CC([O-])=O</smiles> <smiles>[NH4+].CC(C)CC([O-])=O</smiles> is an organic ammonium salt of isovaleric acid. It has the role of flavouring agent . It is also related to or classified as organic ammonium salt .


The molecule <smiles>C[C@@]1([C@@H](C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)CC(=O)[O-])CCC(=O)[O-])CCC(=O)[O-])CC(=O)[O-])[C@H]([C@]3(C)CC(=O)[O-])CCC(=O)[O-])CCC(=O)[O-])CC(=O)[O-].[Fe]</smiles> is a cyclic tetrapyrrole anion obtained by deprotonation of the carboxy groups of siroheme; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite and a cofactor. It is a heme and a cyclic tetrapyrrole anion. It is a conjugate base of a siroheme.


The molecule <smiles>CC/C=C\\C/C=C\\CC1C(O1)/C=C/C=C/C=C\\CCCCCC(=O)O</smiles> is an epoxydocosapentaenoic acid (7Z,9E,11E,16Z,19Z)-docosapentaenoic acid in which the epoxy group is located at the 13,14-position. An intermediate in the specialised proresolving mediators It has a role as a human xenobiotic metabolite. It is a conjugate acid of a (7Z,9E,11E,16Z,19Z)-13,14-epoxydocosapentaenoate.


The molecule <smiles>COC1=CC(=CC(=C1O[C@@H](CO)[C@H](C2=CC(=C(C=C2)O)OC)O)OC)O</smiles> is a lignan that consists of propane-1,3-diol substituted by a 4-hydroxy-3-methoxyphenyl substituent at position 1 and a 4-hydroxy-2,6-dimethoxyphenoxy substituent at position 2. It has been isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a member of phenols, a primary alcohol, a dimethoxybenzene, a secondary alcohol and a lignan.


The molecule <smiles>C[C@@H](CC1=CC(=C(C=C1)O)OC)[C@H](C)CC2=CC(=C(C(=C2)OC)O)O</smiles> is a lignan that is 2,3-dimethylbutane substituted by a 4-hydroxy-3-methoxyphenyl group a position 4 and a 3,4-dihydroxy-5-methoxyphenyl group at position 1. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan, a member of catechols and a member of guaiacols.


The molecule <smiles>CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3CCCC3</smiles> is an oxopurine that is 7H-xanthine substituted at positions 1 and 3 by propyl groups and at position 8 by a cyclohexyl group. It has a role as an adenosine A1 receptor antagonist and an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor. It derives from a 7H-xanthine.


The molecule <smiles>C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CS)O)C)O</smiles> is a steroid sulfide in which the sulfanyl group is at C-21 of a polyoxygenated derivative of pregn-4-ene. It has a role as a glucocorticoid receptor agonist. It is an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a steroid sulfide, a 3-oxo-Delta(4) steroid and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.


The molecule <smiles>CCC[C@H](N[C@H](C)C(O)=O)C([O-])=O</smiles> <smiles>CCC[C@H](N[C@H](C)C(O)=O)C([O-])=O</smiles> is A dicarboxylic acid monoanion that is the conjugate base of (2S)-2-[(R)-1-carboxyethylamino]pentanoic acid. Its functional parent is valerate . It is also related to or classified as dicarboxylic acid monoanion .


The molecule <smiles>COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)O</smiles> is a tetramethoxyflavone that consists of quercetagetin in which the hydroxy groups at positions 3, 6, 7 and 4' have been replaced by methoxy groups. It has been isolated from Eremophila mitchellii. It has a role as an apoptosis inducer and a plant metabolite. It is a tetramethoxyflavone and a dihydroxyflavone. It derives from a quercetagetin.


The molecule <smiles>CC(C)C[C@H](N)C(O)=O</smiles> <smiles>CC(C)C[C@H](N)C(O)=O</smiles> is the L-enantiomer of leucine. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It has the role of algal metabolite . It is a conjugate acid of L-leucinate . It is also related to or classified as leucine  .  It is also related to or classified as L-alpha-amino acid  . It is also related to or classified as pyruvate family amino acid , proteinogenic amino acid .


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/CC(=O)[O-])O</smiles> is pentaanion of trans-4-carboxybut-2-enoyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is a conjugate base of a trans-4-carboxybut-2-enoyl-CoA.


The molecule <smiles>CCN1/C(=C/C(=C/C2=[N+](C3=C(S2)C=CC4=CC=CC=C43)CC)/C)/SC5=C1C6=CC=CC=C6C=C5</smiles> is a symmetrical C3 cyanine dye having 1-ethylnaphtho[1,2-d][1,3]thiazol-2-yl groups at each end. It has a role as a fluorochrome. It is a cyanine dye and an organic cation.


The molecule <smiles>CC(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@@H]([C@]4([C@H]3CCC5=CC(=O)C=C[C@@]54C)F)O)C)OC6(O2)CCCC6</smiles> is a corticosteroid, an 11beta-hydroxy steroid, a fluorinated steroid, a 20-oxo steroid, an acetate ester, a spiroketal and a 3-oxo-Delta(1),Delta(4)-steroid. It has a role as an anti-inflammatory drug. It derives from a hydride of a pregnane.


The molecule <smiles>C=C(C(=O)[O-])O[C@@H]1C=C(C=C[C@H]1N)C(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 4-amino-4-deoxychorismic acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a chorismate(2-). It is a conjugate base of a 4-amino-4-deoxychorismate(1-).


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a diacylglycerol 38:2 in which the acyl groups specified at positions 1 and 2 are (9Z,12Z)-octadecadienoyl and icosanoyl respectively. It is a diacylglycerol 38:2 and a 1,2-diacyl-sn-glycerol. It derives from an icosanoic acid and a linoleic acid.


The molecule <smiles>C([C@H](CS(=O)(=O)O)O)O</smiles> is an alkanesulfonic acid obtained by the formal substitution of one of the methyl hydrogens of (2S)-propane-1,2-diol by a sulfonic acid group. It is a conjugate acid of a (2R)-3-sulfopropanediol(1-).


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)C2=CC=CC=C2C(F)(F)F)NC(=O)[C@H](CC(=O)O)NC(=O)C</smiles> is a polypeptide mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 2-(trifluoromethyl)benzoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a polypeptide and a lipopeptide.


The molecule <smiles>CC1=C2C=CC(=C(C2=CC=C1)C(=O)O)O</smiles> is a member of the class of naphthoic acids that is 1-naphthoic acid substituted at positions 2 and 5 by hydroxy and methyl groups respectively. It has a role as a bacterial metabolite. It is a naphthoic acid and a member of naphthols. It is a conjugate acid of a 2-hydroxy-5-methyl-1-naphthoate.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC(CO)COP(=O)(O)O)O)O)O)O.C(C(COP(=O)(O)O)O)O</smiles> is a glycopolymer composed of a poly(glycerol phosphate) backbone which is randomly glycosylated by alpha-D-glucosyl residues at the secondary hydroxy positions. It is a conjugate acid of an O-(alpha-D-glucosyl) poly[glycerol phosphate(1-)].


The molecule <smiles>C/C=C\\1/C[NH+]2CC[C@@H]1[C@](C3=C(CC2)C4=CC=CC=C4N3)(COC(=O)C)C(=O)OC</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of O-acetyl-15alpha-stemmadenine. The major species at pH 7.3. It is a conjugate acid of an O-acetyl-15alpha-stemmadenine.


The molecule <smiles>CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O</smiles> is a semisynthetic first-generation cephalosporin antibiotic having methyl and beta-(2R)-2-amino-2-phenylacetamido groups at the 3- and 7- of the cephem skeleton, respectively. It is effective against both Gram-negative and Gram-positive organisms, and is used for treatment of infections of the skin, respiratory tract and urinary tract. It has a role as an antibacterial drug. It is a cephalosporin, a semisynthetic derivative and a beta-lactam antibiotic allergen. It is a conjugate acid of a cephalexin(1-).


The molecule <smiles>COC(=O)[C@H]1[C@@H]([C@H]2CN3C(=O)C=CC=C3[C@H]2N1CC4CCOCC4)CO</smiles> <smiles>COC(=O)[C@H]1[C@@H]([C@H]2CN3C(=O)C=CC=C3[C@H]2N1CC4CCOCC4)CO</smiles> is (2R,3R,3aS,9bS)-3-(hydroxymethyl)-1-(4-oxanylmethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylic acid methyl ester. It is also related to or classified as alpha-amino acid ester  .


The molecule <smiles>C1=C(C=C(OC1=O)C(=O)[O-])C(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained via deprotonation of both carboxy groups of 2-oxo-2H-pyran-4,6-dicarboxylic acid; major species at pH 7.3. It is a conjugate base of a 2-oxo-2H-pyran-4,6-dicarboxylic acid.


The molecule <smiles>Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc23)cc1</smiles> <smiles>Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc23)cc1</smiles> is A member of the class of  benzimidazoles that is 1H-benzimidazole substituted by a pyrrolidin-1-ylmethyl and a 4-chlorobenzyl groups at positions 2 and 1 respectively. It has the role of histamine antagonist . It is also related to or classified as benzimidazoles , pyrrolidines , monochlorobenzenes .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)C</smiles> is a polyprenol diphosphate compound having six prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.


The molecule <smiles>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[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)O)O</smiles> is an adenosine 5'-phosphate derivative that has the structure of acetyl-coenzyme A dephosphorylated at C-3' and with a 5''-phospho-D-ribosyl substituent at C-2'. It derives from an acetyl-CoA. It is a conjugate acid of an acetyl-2'-(5''-phosphoribosyl)-3'-dephospho-CoA(4-).


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@]1(O[C@@H]1C)C(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@]1(O[C@@H]1C)C(C)C</smiles> is (3beta,24R,24'R)-fucosterol epoxide. Its functional parent is fucosterol .  It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as epoxy steroid .


The molecule <smiles>CCCCC1C(=O)NN(C1=O)C2=CC=CC=C2</smiles> is a pyrazolidine that is phenylbutazone lacking one of the phenyl substituents. It is used for treatment of joint and muscular pain. It has a role as a non-steroidal anti-inflammatory drug and a non-narcotic analgesic.


The molecule <smiles>CC(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O</smiles> is a tricarboxylic acid trianion that is the conjugate base of 2-methylcitric acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 2-methylcitric acid.


The molecule <smiles>C(\CC)=C\C/C=C\C/C=C\CC(/C=C/C=C\CCCC(=O)O)O</smiles> <smiles>C(\CC)=C\C/C=C\C/C=C\CC(/C=C/C=C\CCCC(=O)O)O</smiles> is A HEPE that is (5Z,7E,11Z,14Z,17Z)-icosapentaenoic acid carrying a hydroxy substituent at position 9. It has the role of marine metabolite . It is a conjugate acid of 9-HEPE(1-) . It is also related to or classified as HEPE .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C</smiles> is 1-[(3S,9S,10R)-9-[(dimethylamino)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-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@]12CCCC([C@@H]1CCC(=C)[C@H]2CC[C@@](C)(C=C)O)(C)C</smiles> is a labdane diterpenoid in which the labdane skeleton has double bonds at positions 8(17) and 14 and carries an S-hydroxy group at position 13. It has a role as a metabolite. It is a labdane diterpenoid and a tertiary alcohol.


The molecule <smiles>OS(=S)O</smiles> is a sulfur oxoacid. It is a conjugate acid of a thiosulfite(1-). It is a tautomer of a sulfurothionous O,O-acid.


The molecule <smiles>CC1=CN=C(C(=C1OC)C)CN2C=NC3=C2N=C(N=C3Cl)N</smiles> is a member of the class of 2-aminopurines that is 2-aminopurine which is substituted by a chlorine at position 6 and by a (4-methoxy-3,5-dimethylpyridin-2-yl)methyl group at position 9. It has a role as a Hsp90 inhibitor and an antineoplastic agent. It is a member of pyridines, a member of 2-aminopurines, an organochlorine compound and an aromatic ether.


The molecule <smiles>CCC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)NC(=O)C)O[C@H]6[C@H]([C@@H]([C@H](O[C@@H]6OC[C@@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)O[C@@H]8[C@H](O[C@H]([C@@H]([C@H]8O)NC(=O)C)O[C@@H]9[C@H](O[C@H]([C@@H]([C@H]9O)NC(=O)C)O)CO)CO)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)CC)O)C(=O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)CO)O)O)CO)CO)O)CO)CO)O)O</smiles> is a branched amino oligosaccharide that is a pentadecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues (one of which is at the reducing end) all linked in sequence (1->4), to the mannosyl residue of which are linked (1->3) and (1->6) two N-glycoloyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear hexasaccharide units. It is an amino oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C=CC(=O)NC1=CC2=C(C=C1)N=CN=C2NC3=CC(=CC=C3)Br</smiles> is a member of the class of quinazolines carrying bromoanilino and acrylamido substituents at positions 4 and 6 respectively. It has a role as an epidermal growth factor receptor antagonist. It is a member of quinazolines, a member of acrylamides, a substituted aniline, a member of bromobenzenes and a secondary carboxamide.


The molecule <smiles>CNCCCC(=O)O</smiles> is a gamma-amino acid comprising that is GABA in which one of the hydrogens attached to the nitrogen is replaced by a methyl group. It derives from a butyric acid and a gamma-aminobutyric acid. It is a conjugate acid of a 4-(methylamino)butyrate. It is a tautomer of a 4-(methylamino)butyric acid zwitterion.


The molecule <smiles>C1=CC2=C(C(=C1)O)OC3=C(C2=O)C(=C(C=C3)O)O</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted bybhydroxy groups at positions 1, 2 and 5. It is isolated from Garcinia subelliptica. It has a role as a metabolite. It is a member of xanthones and a polyphenol.


The molecule <smiles>C[NH2+]CCCC(=O)C1=C(NC(=O)C=C1)O</smiles> is an organic cation that is the conjugate acid of 2,6-dihydroxypseudooxynicotine, obtained by protonation of the secondary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It derives from a pseudooxynicotinium(1+). It is a conjugate acid of a 2,6-dihydroxypseudooxynicotine.


The molecule <smiles>CC1=NC=C(C(=C1[O-])C(=O)O)C=O</smiles> is a pyridinemonocarboxylate resulting from the deprotonation of the carboxy group of 5-formyl-3-hydroxy-2-methylpyridine-4-carboxylic acid. The major species at pH 7.3. It is a conjugate base of a 5-formyl-3-hydroxy-2-methylpyridine-4-carboxylic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCC(C)C(=O)[O-]</smiles> is a 2-methyl fatty acid anion that is the conjugate base of 2-methyloctadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-methyl fatty acid anion, a fatty acid anion 19:0 and a long-chain fatty acid anion. It is a conjugate base of a 2-methyloctadecanoic acid.


The molecule <smiles>OC1C[C@H](Oc2ccccc12)c1ccccc1</smiles> <smiles>OC1C[C@H](Oc2ccccc12)c1ccccc1</smiles> is A hydroxyflavan that is (2S)-flavan substituted by a hydroxy group at position 4. It is also related to or classified as hydroxyflavan .


The molecule <smiles>CC1=C(C=CC(=C1)C(=C2C=CC(=NC3=CC=CC=C3S(=O)(=O)O)C=C2)C4=CC=C(C=C4)NC5=CC=CC=C5)N</smiles> is an aminobenzenesulfonic acid that is 2-aminobenzenesulfonic acid in which one of the amino hydrogens is replaced by a 4-{(4-amino-3-methylphenyl)[4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methyl} group. It has a role as a fluorochrome and a histological dye. It is an imine, an aminobenzenesulfonic acid, a substituted aniline and an olefinic compound. It is a conjugate acid of a 2-(4-{(4-amino-3-methylphenyl)[4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methyl}anilino)benzene-1-sulfonate.


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=C(S4)O)O</smiles> is an acyl-CoA that is the S-(5-hydroxythiophene-2-carbonyl) derivative of coenzyme A. It derives from a coenzyme A. It is a conjugate acid of a 5-hydroxythiophene-2-carbonyl-CoA(5-).


The molecule <smiles>CC(C)C1=C(C=C2C(=C1)C(=O)C[C@@H]3[C@@]2(CCCC3(C)C)C)O</smiles> is an abietane diterpenoid that is ferruginol in which the methylene group para to the phenolic hydroxy group has been substituted by an oxo group. It has a role as a plant metabolite, an antiviral agent, an antineoplastic agent, an antioxidant and a radical scavenger. It is an abietane diterpenoid, a carbotricyclic compound, a meroterpenoid, a member of phenols and a cyclic terpene ketone. It derives from a ferruginol.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)C(=O)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)C(=O)O)O)OC(=O)C)NC(=O)C)OC(=O)C</smiles> is an amino disaccharide that consists of two 2-acetamido-3-O-acetyl-2-deoxy-alpha-D-galactopyranuronosyl units joined by a (1->4)-linkage. It is a carbohydrate acid derivative and an amino disaccharide.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)NC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@H]([C@@H]([C@@H]([C@H](O8)C)O)O)O)O[C@H]9[C@H]([C@@H]([C@@H]([C@H](O9)C)O)O)O)NC(=O)C)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O</smiles> is a branched amino oligosaccharide that is a tetradecasaccharide 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 N-acetyl-beta-D-glucosamine residue at the reduciong end is linked (1->6) an L-fucosyl residue, and to the beta-D-mannose residue of which are linked N-acetyl-beta-D-glucosaminyl-(1->2)-[alpha-L-fucosyl-(1->3)]-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)]-alpha-D-mannosyl and alpha-L-fucosyl-(1->3)-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl branched pentasaccharide units via (1->6) and (1->3) linkages respectively. It is a glucosamine oligosaccharide and an amino oligosaccharide.


The molecule <smiles>CC(=O)NC1C(O)C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3NC(C)=O)C2O)C(CO)OC1OCC1OC(OC2C(O)C(O)C(O)OC2CO)C(O)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2NC(C)=O)C1O</smiles> <smiles>CC(=O)NC1C(O)C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3NC(C)=O)C2O)C(CO)OC1OCC1OC(OC2C(O)C(O)C(O)OC2CO)C(O)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2NC(C)=O)C1O</smiles> is A branched amino octasaccharide that consists of the linear tetrasaccharide beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc in which the beta-D-Gal residue is substituted at position 6 by a beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc group. It is found in human milk. It has the role of human metabolite . It is also related to or classified as amino octasaccharide .


The molecule <smiles>CC/C=C\\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is tetraanion of cis-tetradec-11-enoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a monounsaturated fatty acyl-CoA(4-) and an (11Z)-Delta(11)-fatty acyl-CoA(4-). It is a conjugate base of a cis-tetradec-11-enoyl-CoA.


The molecule <smiles>CN(C)CCNC(=O)CCC1=[N+]2C(C=C1)=Cc1ccc(-c3ccc[nH]3)n1[B-]2(F)F</smiles> <smiles>CN(C)CCNC(=O)CCC1=[N+]2C(C=C1)=Cc1ccc(-c3ccc[nH]3)n1[B-]2(F)F</smiles> is DND-99 dye. It has the role of fluorochrome . It is also related to or classified as BODIPY dye .


The molecule <smiles>C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)O)O)(C(=O)C)O)N)O</smiles> is a toxic anthracycline antibiotic that is produced by Actinomadura carminata and also has potent antineoplastic activity. It has a role as an antineoplastic agent and an apoptosis inducer. It is an anthracycline antibiotic, an aminoglycoside antibiotic, a member of tetracenequinones, a member of p-quinones and a tertiary alpha-hydroxy ketone. It is a conjugate base of a carminomycin(1+). It derives from a hydride of a tetracene.


The molecule <smiles>C12C(C(C(CC1)C2)(C)C)=O</smiles> <smiles>C12C(C(C(CC1)C2)(C)C)=O</smiles> is A cyclic terpene ketone that is norcamphor carrying two methyl substituents at position 3. It is also related to or classified as bridged compound , cyclic terpene ketone .


The molecule <smiles>CC(C)C=O</smiles> is a member of the class of propanals that is propanal substituted by a methyl group at position 2. It has a role as a Saccharomyces cerevisiae metabolite. It is a member of propanals and a 2-methyl-branched fatty aldehyde.


The molecule <smiles>CC(CC(=O)C(=O)O)(C(=O)O)O</smiles> is an oxo dicarboxylic acid. It derives from a glutaric acid. It is a conjugate acid of a 4-hydroxy-4-methyl-2-oxoglutarate(2-).


The molecule <smiles>O=C(O)C[C@@H](O)C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C\C=C\C=C(\C(=O)C)/C</smiles> <smiles>O=C(O)C[C@@H](O)C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C\C=C\C=C(\C(=O)C)/C</smiles> is 7-trans-Laetiporic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC</smiles> is a 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine in which the alkenyl group at position 1 is (1Z)-octadecenyl and the acyl group at position 2 is hexadecanoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.


The molecule <smiles>C1CNCC(C2=CC(=C(C(=C21)Cl)O)O)C3=CC=C(C=C3)O</smiles> is a benzazepine. It has a role as a dopaminergic antagonist, a vasodilator agent, an alpha-adrenergic agonist, a dopamine agonist and an antihypertensive agent.


The molecule <smiles>C([C@@H]([C@](C)(C(=O)O)O)C(=O)O)C(=O)O</smiles> <smiles>C([C@@H]([C@](C)(C(=O)O)O)C(=O)O)C(=O)O</smiles> is A 3-hydroxybutane-1,2,3-tricarboxylic acid which has (2S,3R) configuration. It has the role of Escherichia coli metabolite . It is a conjugate acid of (2S,3R)-3-hydroxybutane-1,2,3-tricarboxylate . It is also related to or classified as 3-hydroxybutane-1,2,3-tricarboxylic acid  .


The molecule <smiles>C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O</smiles> is an anthocyanidin cation that is flavylium substituted by a hydroxy groups at positions 3, 5, 7 and 4'. It has a role as a plant metabolite. It is a conjugate acid of a pelargonidin(1-).


The molecule <smiles>C1=C(SC(=N1)SC2=NN=C(S2)N)[N+](=O)[O-]</smiles> is a member of the class of thiadiazoles that is 1,3,4-thiadiazol-2-amine which is substituted by a (5-nitro-1,3-thiazol-2-yl)sulfanediyl group at position 5. It is a c-Jun N-terminal kinase inhibitor (IC50 = 0.7uM) and exhibits antibacterial properties. It has a role as a c-Jun N-terminal kinase inhibitor and an antibacterial agent. It is a member of thiadiazoles, a member of 1,3-thiazoles, a primary amino compound, a C-nitro compound and an organic sulfide.


The molecule <smiles>C1CN2CC3=C(CC2C4=CC(=C(C=C41)O)O)C=CC(=C3O)O</smiles> is a berberine alkaloid that is berbine substituted by hydroxy groups at positions 2, 3, 9 and 10. It has a role as a metabolite. It is a berberine alkaloid, a polyphenol and an organic heterotetracyclic compound. It derives from a berbine.


The molecule <smiles>Clc1ccc(Cn2c(C[NH+]3CCCC3)nc3ccccc23)cc1</smiles> <smiles>Clc1ccc(Cn2c(C[NH+]3CCCC3)nc3ccccc23)cc1</smiles> is clemizole(1+). It is a conjugate acid of clemizole . It is also related to or classified as tertiary ammonium ion  .


The molecule <smiles>CC(=CCC/C(=C/CCC(=C)C=C)/C)C</smiles> is a beta-farnesene in which the double bond at position 6-7 has E configuration. It is the major or sole alarm pheromone in most species of aphid. It has a role as an alarm pheromone and a metabolite.


The molecule <smiles>C1=CC(=C(C=C1C[C@@H](C(=O)[O-])N)O)O</smiles> is a L-alpha-amino acid anion which is the conjugate base of L-dopa, obtained by deprotonation of the carboxy group: major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a L-dopa.


The molecule <smiles>[C@@]12([C@@]3([C@H](C[C@](C1)(C[N+]3(CCC=4C5=C(C=CC(=C5)OC)NC42)[H])[H])CC)[H])[H]</smiles> <smiles>[C@@]12([C@@]3([C@H](C[C@](C1)(C[N+]3(CCC=4C5=C(C=CC(=C5)OC)NC42)[H])[H])CC)[H])[H]</smiles> is A tertiary ammonium ion resulting from the protonation of the tertiary amino group of ibogaine. Its functional parent is noribogaine(1+) . It is a conjugate acid of ibogaine . It is also related to or classified as tertiary ammonium ion  .


The molecule <smiles>C=1(C=NC(=CC1)C(F)(F)F)[C@H]([S@@](C)(=NC#N)=O)C</smiles> <smiles>C=1(C=NC(=CC1)C(F)(F)F)[C@H]([S@@](C)(=NC#N)=O)C</smiles> is A [methyl(oxido){1-[6-(trifluoromethyl)pyridin-3-yl]ethyl}-lambda(6)-sulfanylidene]cyanamide that has S configuration at the sulfur atom and R configuration at the carbon attached to position 3 of the pyridine ring. It is also related to or classified as [methyl(oxido){1-[6-(trifluoromethyl)pyridin-3-yl]ethyl}-lambda(6)-sulfanylidene]cyanamide  .


The molecule <smiles>C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H](C([NH3+])CO)[C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1OP([O-])([O-])=O</smiles> <smiles>C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H](C([NH3+])CO)[C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1OP([O-])([O-])=O</smiles> is the conjugate acid of 4-O-phosphohygromycin B having an anionic phosphate group and all three amino groups protonated; major species at pH 7.3. It is a conjugate acid of 4-O-phosphohygromycin B . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 4-(dimethylamino)-N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. 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)C[C@H](CC(=O)[O-])OC(=O)CC(=O)O</smiles> is an O-acyl-D-carnitine in which the acyl group specified is malonyl. It derives from a malonic acid. It is an enantiomer of an O-malonyl-L-carnitine.


The molecule <smiles>C1=CC=C(C=C1)N=NC2=C(C=CC3=CC(=CC(=C32)S(=O)(=O)[O-])S(=O)(=O)[O-])O.O.O.O.O.O.O.O.O</smiles> is a cationic fluorescent dye derived from a bis-sulfonated phenylazonaphthalene. It has a role as a fluorochrome. It is an azo compound and an organosulfonate oxoanion.


The molecule <smiles>CCC(C)(C(=O)CCl)NC(=O)C1=CC(=C(C(=C1)Cl)C)Cl</smiles> is a member of the class of benzamides obtained by formal condensation of the carboxy group of 3,5-dichloro-4-methylbenzamide with the amino group of 3-amino-1-chloro-3-methylpentan-2-one. It is a member of benzamides, an alpha-chloroketone and a dichlorobenzene.


The molecule <smiles>CC=[N+]=[N-]</smiles> is a diazo compound in which the diazo group is attached to an ethylidene group. It has a role as a metabolite.


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3</smiles> is N-[[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=CCOC1=CC=C(C=C1)C[C@@H](C(=O)[O-])[NH3+])C</smiles> is an amino acid zwitterion obtained by transfer of a proton from the amino to the carboxy group of 4-O-dimethylallyl-L-tyrosine; major species at pH 7.3. It is a tautomer of a 4-O-dimethylallyl-L-tyrosine.


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@]5(CC[C@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@]5(CC[C@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is (25S)-5beta-spirostan-3beta-yl beta-D-glucoside. Its functional parent is (25S)-5beta-spirostan-3beta-ol . It is also related to or classified as sterol 3-beta-D-glucoside  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)(C(=O)O)O)O</smiles> is an amino disaccharide consisting of two alpha(2->9)-linked sialic acid units; corresponds to the repeating unit in the group C polysaccharide of Neisseria meningitidis (MenC).


The molecule <smiles>Oc1c([O-])c(=O)c1=O</smiles> <smiles>Oc1c([O-])c(=O)c1=O</smiles> is A carbon oxoanion which is a monoanion obtained by the deprotonation of one of the hydroxy groups of squaric acid. It is a conjugate acid of squarate . It is also related to or classified as carbon oxoanion .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)CO)O)O)O</smiles> is a branched amino tetrasaccharide consisting of a sialyl residue, linked (2->3) to a galactosyl residue that in turn is linked (1->3) to a glucosaminyl residue, which is also carrying a fucosyl residue at the 4-position. It is a glucosamine oligosaccharide and an amino tetrasaccharide.


The molecule <smiles>C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N</smiles> is a kynurenine that has L configuration. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a non-proteinogenic L-alpha-amino acid and a kynurenine. It is a conjugate acid of a L-kynureninate. It is an enantiomer of a D-kynurenine. It is a tautomer of a L-kynurenine zwitterion.


The molecule <smiles>C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)(C)C(=O)[O-]</smiles> is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of steviolmonoside. The major species at pH 7.3. It is a conjugate base of a steviolmonoside.


The molecule <smiles>C1=CC=C2C=C3C=CC=CC3=CC2=C1</smiles> is a polycyclic aromatic hydrocarbon consisting of fused benzene rings in a rectilinear arrangement. It is an ortho-fused polycyclic arene and a member of acenes.


The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C=CC=CC=CC([C@H](CCCCCC(=O)[O-])O)O)O</smiles> is a docosanoid anion that is the conjugate base of (7S,8,17S)-trihydroxy-(15E,19Z)-docosa-9,11,13,15,19-pentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a (7S,8,17S)-trihydroxy-(15E,19Z)-docosa-9,11,13,15,19-pentaenoic acid.


The molecule <smiles>C[C@H](C(O)=O)[C@@](C)(O)C(O)=O</smiles> <smiles>C[C@H](C(O)=O)[C@@](C)(O)C(O)=O</smiles> is the (2R,3S)-diastereomer of 2,3-dimethylmalic acid. It is a conjugate acid of (2R,3S)-2,3-dimethylmalate(2-) . It is also related to or classified as 2,3-dimethylmalic acid  . It is also related to or classified as dicarboxylic fatty acid .


The molecule <smiles>CC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O[C@H]4[C@@H]([C@H](O[C@@H]([C@H]4O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O[C@H]6[C@@H]([C@H](O[C@@H]([C@H]6O)O)CO)O)CO)O)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)O)O</smiles> is a heptasaccharide derivative in which a backbone of one glucuronic acid, one 6-O-acetyl and three mannose residues is branched at each of the two non-terminal mannoses with a xylose residue, linked alpha(1->2).


The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)[O-])/C)/C</smiles> is a retinoate that is the conjugate base of all-trans-retinoic acid. It has a role as a human metabolite. It is a conjugate base of an all-trans-retinoic acid.


The molecule <smiles>C(CCCC=O)CCCC(=O)[O-]</smiles> is an aldehydic acid anion that is the conjugate base of 9-oxononanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor. It is an aldehydic acid anion, an omega-oxo fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a 9-oxononanoic acid.


The molecule <smiles>CC1=C(N=C2C(=O)NC(=NC2=N1)N)[C@@H](C)NC3=CC=C(C=C3)C[C@@H]([C@@H]([C@@H](CO[C@@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O[C@@H](CCC(=O)O)C(=O)O)O)O)O)O)O</smiles> is a member of the class of methanopterins obtained by formal dehydrogenation at positions 5, 6, 7 and 8 of tetrahydromethanopterin. The parent of the class of methanopterins


The molecule <smiles>C(C(C(C(=O)COP(=O)([O-])[O-])O)O)C(C(=O)[O-])[NH3+]</smiles> is dianion of 2-amino-4,5-dihydroxy-6-oxo-7-(phosphonooxy)heptanoic acid having anionic carboxyl and phosphate groups and a protonated amino group. It is a conjugate base of a 2-amino-4,5-dihydroxy-6-oxo-7-(phosphonooxy)heptanoic acid.


The molecule <smiles>COC1=CC(=CC(=C1O[C@@H](CO)[C@@H](C2=CC(=C(C=C2)O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)C4=CC(=O)C5=C(C=C(C=C5O4)O)O</smiles> is a dihydroxyflavone that is tricin 4'-O-(erythro-beta-guaiacylglyceryl) ether in which the hydroxy hydrogen at position 7'' has been replaced by a beta-D-glucopyranosyl group. It has a role as a plant metabolite. It is a beta-D-glucoside, a dihydroxyflavone, a dimethoxyflavone, a monosaccharide derivative and a polyphenol. It derives from a 3',5'-di-O-methyltricetin and a (-)-(7R,8S)-guaiacylglycerol.


The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a UDP-D-galactose(2-) in which the anomeric centre of the galactose moiety has alpha-configuration. It is an UDP-D-galactose(2-) and an UDP-monosaccharide(2-). It is a conjugate base of an UDP-alpha-D-galactose.


The molecule <smiles>N[C@H]1C[C@@H](N)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>N[C@H]1C[C@@H](N)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an amino cyclitol consisting of scyllo-inositol with the hydroxy groups at positions 1 and 3 replaced by unsubstituted amino groups and that at position 2 replaced by hydrogen. It has the role of antibacterial agent . Its functional parent is streptamine . It is also related to or classified as amino cyclitol .


The molecule <smiles>C1=CC(=CC(=C1)O)CO</smiles> is a hydroxybenzyl alcohol that is phenol substituted at position C-3 by a hydroxymethyl group. It has a role as a metabolite. It is a member of phenols and a hydroxybenzyl alcohol.


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H](C(=O)[C@@H]1O)O)O)O)[NH+]=C(N)N</smiles> is a guanidinium ion that is the conjugate acid of 1D-1-guanidino-1-deoxy-3-dehydro-scyllo-inositol; major species at pH 7.3. It is a conjugate acid of a 1D-1-guanidino-1-deoxy-3-dehydro-scyllo-inositol.


The molecule <smiles>CC(=O)OCC1=CC(=C(C=C1)OC(=O)C)OC</smiles> is a phenyl acetate that is the diacetate obtained from the formal condensation of the two hydroxy groups of vanillyl alcohol with two molecules of acetic acid. It is a monomethoxybenzene and a member of phenyl acetates. It derives from a vanillyl alcohol.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3</smiles> is 1-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(CC[C@@H]([C@@H](/C=C/C=C/C=C\\C=C\\[C@H](CCCC(=O)[O-])O)O)O)CCO</smiles> is a lipoxin anion that is the conjugate base of 20-hydroxy-lipoxin B4 arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an omega-hydroxy fatty acid anion and a lipoxin anion. It derives from a lipoxin B4(1-). It is a conjugate base of a 20-hydroxylipoxin B4.


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a trisaccharide consisting of a beta-D-glucopyranose residue and two beta-D-xylopyranose residues joined in sequence by (1->2) glycosidic bonds. It derives from a beta-D-Glcp-(1->2)-beta-D-Xylp.


The molecule <smiles>C(CO)CSCCO</smiles> is an aliphatic sulfide that is propan-1-ol substituted by a (2-hydroxyethyl)thio group at position 3. It has a role as a metabolite. It is an aliphatic sulfide and a diol.


The molecule <smiles>OP(=S)([O-])[S-]</smiles> is a phosphorus oxoanion obtained by selective deprotonation of the SH goup and one of the OH groups of dithiophosphoric acid. It is a phosphorus oxoanion and a divalent inorganic anion. It is a conjugate base of a dithiophosphoric acid.


The molecule <smiles>CCCCCC(/C=C/C=O)O</smiles> is an enal consisting of non-2-ene having an oxo group at the 1-position and a hydroxy group at the 4-position. It has a role as a human metabolite. It is a hydroxyaldehyde, an enal and a 4-hydroxynonenal.


The molecule <smiles>C1COCCN1CCNC(=O)C2=CC=C(C=C2)Cl</smiles> is a member of the class of benzamides that is benzamide substituted by a chloro group at position 4 and a 2-(morpholin-4-yl)ethyl group at the nitrogen atom. It acts as a reversible monoamine oxidase inhibitor and is used in the treatment of depression. It has a role as a xenobiotic, an environmental contaminant and an antidepressant. It is a member of monochlorobenzenes, a member of morpholines and a member of benzamides.


The molecule <smiles>CC(C)OC1=CC=C(C=C1)NC(=O)N2CCN(CC2)C3=NC=NC4=CC(=C(C=C43)OC)OCCCN5CCCCC5</smiles> is an N-arylpiperazine that is piperazine in which the hydrogen attached to the nitrogen at position 1 is replaced by a 6-methoxy-7-[3-(piperidin-1-yl)propoxy]quinazolin-4-yl group, while the hydrogen attached to the nitrogen at position 4 is replaced by a (p-isopropoxyphenyl)aminocarbonyl group. Tandutinib is an inhibitor of tyrosine kinases FLT3, PDGFR and KIT. It has a role as an antineoplastic agent and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a N-carbamoylpiperazine, a N-arylpiperazine, a member of quinazolines, a member of piperidines, an aromatic ether, a tertiary amino compound and a member of phenylureas.


The molecule <smiles>CC1=NC2=C(C=C1)C=CC3=C2N=C(C=C3)C</smiles> is a member of the class of phenanthrolines that is 1,10-phenanthroline bearing two methyl substituents at positions 2 and 9. It has a role as a chelator.


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)N)O)N)O)N)O[C@@H]4[C@@H]([C@H]([C@H](O[C@@H]4CO)OCCCNC(CCOCCOCCOCCOCCOCCOCCNC(CCCC[C@H]5[C@]6(NC(N[C@]6(CS5)[H])=O)[H])=O)=O)N)O</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)N)O)N)O)N)O[C@@H]4[C@@H]([C@H]([C@H](O[C@@H]4CO)OCCCNC(CCOCCOCCOCCOCCOCCOCCNC(CCCC[C@H]5[C@]6(NC(N[C@]6(CS5)[H])=O)[H])=O)=O)N)O</smiles> is A tetrasaccharide derivative in which alpha-D-galactosaminyl-(1->4)-alpha-D-galactosaminyl-(1->4)-alpha-D-galactosaminyl-(1->4)-alpha-D-galactosamine is linked glycosidically to biotin via a (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amino spacer. One of a set of synthesised biotinylated oligo-alpha-(1->4)-D-galactosamines comprising from two to six monosaccharide units, along with their N-acetylated derivatives (PMID:31913631), aimed at analysing the specificity of the antibody responses to a complex exopolysaccharide galactosaminogalactan found in Aspergillus fumigatus, the most important airborne human fungal pathogen in industrialized countries. It is also related to or classified as biotins , tetrasaccharide derivative .


The molecule <smiles>[C@@H]12C(C)(C)[C@@H]1CCC([C@]3([C@]2([C@](CC3)(O)C)[H])[H])=C</smiles> <smiles>[C@@H]12C(C)(C)[C@@H]1CCC([C@]3([C@]2([C@](CC3)(O)C)[H])[H])=C</smiles> is A tricyclic sesquiterpenoid that is 4-methylidenedecahydro-1H-cyclopropa[e]azulene carrying three methyl substituents at positions 1, 1 and 7 as well as a hydroxy substituent at position 7. It has the role of volatile oil component . It has the role of vasodilator agent . It has the role of anaesthetic . It has the role of plant metabolite .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as sesquiterpenoid , carbotricyclic compound , olefinic compound .


The molecule <smiles>C1=CC(=CC=C1CC[NH3+])OS(=O)(=O)[O-]</smiles> is a zwitterion obtained by transfer of a proton from the sulfate to the amino group of tyramine sulfate; major species at pH 7.3. It has a role as a human urinary metabolite and a human xenobiotic metabolite. It is a tautomer of a tyramine sulfate.


The molecule <smiles>C[C@H](O)[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>C[C@H](O)[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an (S)-3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2S,3S)-3-hydroxy-2-methylbutanoic acid. It has the role of mouse metabolite . Its functional parent is butyryl-CoA . Its functional parent is (2S,3S)-3-hydroxy-2-methylbutanoic acid . It is a conjugate acid of (2S,3S)-3-hydroxy-2-methylbutanoyl-CoA(4-) . It is also related to or classified as (S)-3-hydroxyacyl-CoA  . It is also related to or classified as 3-hydroxy fatty acyl-CoA  . It is also related to or classified as hydroxybutanoyl-CoA , methylbutanoyl-CoA .


The molecule <smiles>C1=CC2=C(C=C1S(=O)(=O)[O-])C(=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[O-].[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of 5,7-dinitro-8-hydroxynaphthalene-2-sulfonic acid. It has a role as a histological dye. It contains a flavianate.


The molecule <smiles>C1C(=C(C(=O)O1)C2=CC=C(C=C2)O)CC3=CC=C(C=C3)O</smiles> is a butenolide that is furan-2(5H)-one substituted by a 4-hydroxybenzyl group at position 4 and a 4-hydroxyphenyl group at position 3. It has been isolated from Penicillium species. It has a role as a Penicillium metabolite. It is a polyphenol and a butenolide.


The molecule <smiles>C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CCC1=C)C)C)C)(C)C)O)C</smiles> is a pentacyclic triterpenoid that is taraxastane with a beta-hydroxy group at position 3. It has a role as a metabolite and an anti-inflammatory agent. It is a pentacyclic triterpenoid and a secondary alcohol. It derives from a hydride of a taraxastane.


The molecule <smiles>C1=C[C@H]([C@@](C=C1)(C(=O)[O-])O)O</smiles> is the (1S,6R)-enantiomer of cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylate. It is a conjugate base of a (1S,6R)-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid. It is an enantiomer of a (1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate.


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5CO)N6C=NC7=C(N=CN=C76)N)N8C=NC9=C(N=CN=C98)N)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=CC1=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)O</smiles> is a single-stranded DNA oligonucleotide comprised of four deoxyadenosine, two thymidine residues and one deoxycytidine residue connected by 3'->5' phosphodiester linkages in the sequence AATTCAA.


The molecule <smiles>CCCCCCCCCC[C@H](C(O)=O)[C@@](O)(CC(O)=O)C(O)=O</smiles> <smiles>CCCCCCCCCC[C@H](C(O)=O)[C@@](O)(CC(O)=O)C(O)=O</smiles> is the (2S,3S)-diastereomer of 2-hydroxytridecane-1,2,3-tricarboxylic acid. It is a conjugate acid of (2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylate . It is also related to or classified as tricarboxylic acid .


The molecule <smiles>CCO/C=C/1\\C(=O)OC(=N1)C2=CC=CC=C2</smiles> is a 1,3-oxazole compound having a phenyl substituent at the 2-position, an ethoxymethylene group at the 4-position, and an oxo group at the 5-position. It is a chemical allergen used for immunological experiments, particularly for experiments on delayed type hypersensitivity. It has a role as an allergen. It is a member of 1,3-oxazoles and a gamma-lactone.


The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)(O)O)O</smiles> is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxo-23,24-bisnorchol-4-en-22-oic acid. It derives from a 3-oxo-23,24-bisnorchol-4-en-22-oic acid. It is a conjugate acid of a 3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA(4-).


The molecule <smiles>C[C@H]1C[C@@]2([C@H]3CC[C@@H]4[C@]5(CC[C@@H]([C@@H]5CC[C@]4([C@@]3(CC[C@H]2C(C1)(C)C)C)C)C(=C)C)C)C</smiles> is a hopanoid that consists of hop-22(29)-ene carrying an additional methyl substituent at the 2beta-position. It has a role as a bacterial metabolite. It is a hopanoid and a pentacyclic triterpenoid. It derives from a hop-22(29)-ene.


The molecule <smiles>C[C@H](CC[C@H](O)C(C)(C)O)C1[C@H](C[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)[C@]4(C)CO)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@H](CC[C@H](O)C(C)(C)O)C1[C@H](C[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)[C@]4(C)CO)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is Cyclofoetoside B. It is also related to or classified as 4beta-hydroxymethyl steroid  .  It is also related to or classified as glycoside  . It is also related to or classified as cucurbitacin .


The molecule <smiles>CC[C@]1(C)O[C@@H]1CC\C(C)=C\CC\C(C)=C\C(O)=O</smiles> <smiles>CC[C@]1(C)O[C@@H]1CC\C(C)=C\CC\C(C)=C\C(O)=O</smiles> is A C16 polyunsaturated fatty acid that is the (10R,11S)-epoxy derivative of trideca-2,6-dienoic acid. Its functional parent is trideca-2,6-dienoic acid . It is a conjugate acid of (2E,6E,10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as polyunsaturated fatty acid , epoxy fatty acid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)N)O)N)O)N)O)N)O[C@@H]5[C@@H]([C@H]([C@H](O[C@@H]5CO)OCCCNC(CCOCCOCCOCCOCCOCCOCCNC(CCCC[C@H]6[C@]7(NC(N[C@]7(CS6)[H])=O)[H])=O)=O)N)O</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)N)O)N)O)N)O)N)O[C@@H]5[C@@H]([C@H]([C@H](O[C@@H]5CO)OCCCNC(CCOCCOCCOCCOCCOCCOCCNC(CCCC[C@H]6[C@]7(NC(N[C@]7(CS6)[H])=O)[H])=O)=O)N)O</smiles> is A pentasaccharide derivative in which alpha-D-galactosaminyl-(1->4)-alpha-D-galactosaminyl-(1->4)-alpha-D-galactosaminyl-(1->4)-alpha-D-galactosaminyl-(1->4)-alpha-D-galactosamine is linked glycosidically to biotin via a (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amino spacer. One of a set of synthesised biotinylated oligo-alpha-(1->4)-D-galactosamines comprising from two to six monosaccharide units, along with their N-acetylated derivatives (PMID:31913631), aimed at analysing the specificity of the antibody responses to a complex exopolysaccharide galactosaminogalactan found in Aspergillus fumigatus, the most important airborne human fungal pathogen in industrialized countries. It is also related to or classified as biotins , pentasaccharide derivative .


The molecule <smiles>OC([C@@H](N)CSC(=O)C1=CC=CC=C1N)=O</smiles> <smiles>OC([C@@H](N)CSC(=O)C1=CC=CC=C1N)=O</smiles> is an L-cysteine derivative obtained by formal condensation of the carboxy group of anthranilic acid with the side-chain thiol group of L-cysteine. Its functional parent is anthranilic acid . It is also related to or classified as thioester  . It is also related to or classified as non-proteinogenic L-alpha-amino acid , L-cysteine derivative .


The molecule <smiles>CCCCCCCC/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)[O-])O)SC[C@@H](C(=O)NCC(=O)[O-])[NH3+]</smiles> is a leukotriene anion that is the conjugate base of leukotriene D3 obtained by deprotonation of the two carboxy groups and protonation of the cysteinyl alpha-amino group; major species at pH 7.3. It is a leukotriene anion, a peptide anion and a dicarboxylic acid monoanion.


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


The molecule <smiles>C(C(CO[N+](=O)[O-])O)O[N+](=O)[O-]</smiles> is a dinitroglycerol that is glycerol in which both of the primary hydroxy groups have been converted to the corresponding nitrate estes. It has a role as a vasodilator agent. It is a dinitroglycerol and a secondary alcohol.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycerol where oleoyl and linoleoyl are the 1- and 2-acyl groups respectively. It has a role as a mouse metabolite. It derives from an oleic acid and a linoleic acid.


The molecule <smiles>C1[C@H]([C@H]([C@@H](C(O1)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O</smiles> is a disaccharide consisting of alpha-D-glucopyranose and D-arabinopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from an alpha-D-glucose and a D-arabinopyranose.


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]1CO)OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]1CO)OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is an amino trisaccharide consistinng of beta-D-galactopyranosyl, 2-acetamido-2-deoxy-alpha-D-glucopyranosyl and D-galactopyranose residues joined in sequence by (1->4) and (1->6) glycosidic bonds. Its functional parent is beta-D-Galp-(1->4)-alpha-D-GlcpNAc . It is also related to or classified as acetamides , amino trisaccharide .


The molecule <smiles>[C@@]12([C@@]3([C@H](C[C@](C1)(C[N+]3(CCC=4C5=C(C=CC(=C5)O)NC42)[H])[H])CC)[H])[H]</smiles> <smiles>[C@@]12([C@@]3([C@H](C[C@](C1)(C[N+]3(CCC=4C5=C(C=CC(=C5)O)NC42)[H])[H])CC)[H])[H]</smiles> is A tertiary ammonium ion resulting from the protonation of the tertiary amino group of noribogaine. It is a conjugate acid of noribogaine . It is also related to or classified as tertiary ammonium ion  .


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)/C(=C/CC(=O)O)/S)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (2Z)-2-sulfanylpent-2-enedioic acid. It is a conjugate acid of a (2Z)-4-carboxylato-2-sulfanylbut-2-enoyl-CoA(5-). It is a tautomer of a 4-carboxy-2-thioxobutanoyl-CoA.


The molecule <smiles>[H][C@@]1([NH3+])CO[N-]C1=O</smiles> <smiles>[H][C@@]1([NH3+])CO[N-]C1=O</smiles> is A zwitterion resulting from the transfer of a proton from the ring nitrogen to the primary amino group of D-cycloserine. The major species at pH 7.3. It is also related to or classified as zwitterion  .


The molecule <smiles>[H]C(=CC([H])=C1Oc2ccccc2N1CCCS([O-])(=O)=O)C([H])=C1C(=O)N(CCCC)C(=S)N(CCCC)C1=O</smiles> <smiles>[H]C(=CC([H])=C1Oc2ccccc2N1CCCS([O-])(=O)=O)C([H])=C1C(=O)N(CCCC)C(=S)N(CCCC)C1=O</smiles> is an anionic cyanine-type compound having N-substituted 1,3-benzoxazol-2-yl and 4,6-dioxo-2-sulfanylidenetetrahydropyrimidin-5-yl groups at either end. It has the role of fluorochrome . It is also related to or classified as organosulfonate oxoanion  . It is also related to or classified as 1,3-benzoxazoles .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(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-hydroxydocosanoyl. 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-hydroxydocosanoic acid. It is a conjugate acid of a 3-hydroxydocosanoyl-CoA(4-).


The molecule <smiles>CC(=CCC1=C(C=C2C(=C1OC)C=C(O2)C3=C(C=C(C=C3)O)O)OC)C</smiles> is a member of the class of 1-benzofurans which consists of 1-benzofuran substituted by methoxy groups at positions 4 and 6, a prenyl group at position 5 and a 2,4-dihydroxyphenyl group at position 2. It has been isolated from Glycyrrhiza uralensis. It has a role as an antibacterial agent and a plant metabolite. It is a member of 1-benzofurans, an aromatic ether and a member of resorcinols. It derives from a hydride of a 1-benzofuran.


The molecule <smiles>CCN(CC)c1ccc2cc(-c3nc4cc(Cl)ccc4o3)c(=O)oc2c1</smiles> <smiles>CCN(CC)c1ccc2cc(-c3nc4cc(Cl)ccc4o3)c(=O)oc2c1</smiles> is 3-(5-chlorobenzoxazol-2-yl)-7-diethylaminocoumarin. It has the role of fluorochrome . It is also related to or classified as 1,3-benzoxazoles , 7-aminocoumarins .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](O1)COS(=O)(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)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)C(=O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@@H](O6)C(=O)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)O)O)O</smiles> is a heparan sulfate octasaccharide with sequence: GlcA-GlcNSO3-IdoA(2-OSO3)-GlcNSO3-IdoA(2-OSO3)-GlcNSO3-IdoA-aManR(6-OSO3) (aManR = 2,5-anhydro-D-mannitol). It is a heparan sulfate octasaccharide, an oligosaccharide sulfate and an amino octasaccharide.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(C(CO)N)O</smiles> is an aminodiol that is icosane bearing two hydroxy substituents at positions 1 and 3 as well as an amino substituent at position 2. It is an aminodiol and a sphingoid. It derives from an icosane.


The molecule <smiles>CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)[C@@H](C)CC)C)C(C)C)[C@@H](C)CC)C)C(C)C</smiles> is an enniatin obtained from formal cyclocondensation of three N-[(2R)-2-hydroxy-3-methylbutanoyl]-N-methyl-L-isoleucine units. It has a role as an antimicrobial agent.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C[C@@H]1[C@H](C[C@H]([C@@H]1/C=C/[C@H](CCCCC)O)O)O</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as palmitoyl and 8-epi-prostaglandin F2alpha respectively. It derives from an 8-epi-prostaglandin F2alpha and a hexadecanoic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)O</smiles> is an N-acylglycine in which the acyl group is specified as docosanoyl. It has a role as a human blood serum metabolite and a human urinary metabolite. It is a N-acylglycine and a fatty amide. It derives from a docosanoic acid. It is a conjugate acid of a N-docosanoylglycinate.


The molecule <smiles>[NH3+][C@H](Cc1c[nH]c2ccccc12)C([O-])=O</smiles> <smiles>[NH3+][C@H](Cc1c[nH]c2ccccc12)C([O-])=O</smiles> is zwitterionic form of D-tryptophan having an anionic carboxy group and a protonated alpha-amino group; major species at pH 7.3. It is also related to or classified as tryptophan zwitterion  .


The molecule <smiles>C1=CC=C(C=C1)C(N)P(=O)(O)O</smiles> is a member of the class of phosphonic acids that is phosphonic acid having a amino(phenyl)methyl group attached to the phosphorus. It is a member of benzenes, a member of phosphonic acids and a primary amino compound. It derives from a phosphonic acid.


The molecule <smiles>CCCCCCCC(=O)SC[C@@H](C(=O)O)N</smiles> is an L-cysteine derivative obtained by formal condensation of the carboxy group of octanoic acid with the side-chain thiol group of L-cysteine. It is a L-cysteine derivative, a non-proteinogenic L-alpha-amino acid and a thioester. It derives from an octanoic acid.


The molecule <smiles>[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C=O)[C@]1([H])[C@@](C)(CCC[C@@]21C)C(O)=O</smiles> <smiles>[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C=O)[C@]1([H])[C@@](C)(CCC[C@@]21C)C(O)=O</smiles> is A C20-gibberellin that is gibberellin A12 in which the carboxy group at position 10 has been reduced to the corresponding aldehyde. Its functional parent is gibberellin A12 . It is a conjugate acid of gibberellin A12 aldehyde(1-) . It is also related to or classified as aldehyde  . It is also related to or classified as C20-gibberellin .


The molecule <smiles>O1[C@@H]([C@H](O[C@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@H](O)[C@@H](O)[C@@H]1O[C@H]3[C@H](O)[C@@H](O)C(O[C@@H]3CO)O)CO</smiles> <smiles>O1[C@@H]([C@H](O[C@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@H](O)[C@@H](O)[C@@H]1O[C@H]3[C@H](O)[C@@H](O)C(O[C@@H]3CO)O)CO</smiles> is A trisaccharide that is lactose in which the hydroxy group at the 4' position has been converted into the corresponding beta-L-fucopyranoseide. Its functional parent is lactose . It is also related to or classified as trisaccharide .


The molecule <smiles>CC(C)C[C@@H](C(=O)[O-])NC(=O)C</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-acetyl-L-leucine: major species at pH 7.3. It is a conjugate base of a N-acetyl-L-leucine. It is an enantiomer of a N-acetyl-D-leucinate.


The molecule <smiles>C1=C([C-]=C(C=[N+]1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)[S-])C(=[SH+])O.[Ni]</smiles> is a nickel coordination entity obtained by complexation of nickel(II) with pyridinium-3,5-bisthiocarboxylic acid mononucleotide. It has a role as a cofactor. It is a nickel coordination entity, a pyridine nucleotide and a nucleoside 5'-monophosphate. It derives from a nicotinic acid D-ribonucleotide. It is a conjugate acid of a Ni(II)-pyridinium-3,5-bisthiocarboxylate mononucleotide(1-).


The molecule <smiles>C[C@H](/C=C\\C/C=C\\C[C@H](/C=C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-])O)O</smiles> is a dihydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14R,16Z,19Z,21R)-dihydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (4Z,7Z,10Z,12E,14R,16Z,19Z,21R)-dihydroxydocosahexaenoic acid. It is an enantiomer of a (4Z,7Z,10Z,12E,14S,16Z,19Z,21S)-dihydroxydocosahexaenoate.


The molecule <smiles>C[C@H]1[C@@H]([C@H](C[C@]2([C@@H]1C3=CC=C4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O</smiles> is a triterpenoid saponin that is (2alpha,3beta,21beta)-ursa-9(11),12-diene-2,3,21,30-tetrol attached to beta-D-glucopyranosyl residues at positions 21 and 30 respectively via glycosidic linkages. It has been isolated from the aerial parts of Lysimachia clethroides. It has a role as a plant metabolite. It is a triterpenoid saponin, a pentacyclic triterpenoid, a diol and a beta-D-glucoside. It derives from a hydride of an ursane.


The molecule <smiles>COc1cccc2c1cc([N+]([O-])=O)c1c(cc3OCOc3c21)C(O)=O</smiles> <smiles>COc1cccc2c1cc([N+]([O-])=O)c1c(cc3OCOc3c21)C(O)=O</smiles> is an aristolochic acid that is phenanthrene-1-carboxylic acid that is substituted by a methylenedioxy group at the 3,4 positions, by a methoxy group at position 8, and by a nitro group at position 10. It is the most abundant of the aristolochic acids and is found in almost all Aristolochia (birthworts or pipevines) species. It has been tried in a number of treatments for inflammatory disorders, mainly in Chinese and folk medicine. However, there is concern over their use as aristolochic acid is both carcinogenic and nephrotoxic. It has the role of metabolite . It has the role of mutagen . It has the role of carcinogenic agent . It has the role of nephrotoxin . It is also related to or classified as aristolochic acids  . It is also related to or classified as aromatic ether , monocarboxylic acid , C-nitro compound , organic heterotetracyclic compound , cyclic acetal .


The molecule <smiles>COC1=C(C=C2C(=C1)[C@]34CC[N+]5([C@H]3C[C@@H](/C(=C\\CO)/C5)C6=CCC(=O)N2[C@H]46)[O-])OC</smiles> is a monoterpenoid indole alkaloid with formula C23H26N2O5, originally isolated from the seeds of Strychnos nux-vomica. It has a role as a plant metabolite. It is a delta-lactam, a monoterpenoid indole alkaloid, an olefinic compound, an organic heterohexacyclic compound, a primary alcohol, an aromatic ether and a tertiary amine oxide.


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)[NH3+])O)O)[NH3+]</smiles> is an ammonium ion resulting from the protonation of all three amino groups of paromamine. The major species at pH 7.3. It is a conjugate acid of a paromamine.


The molecule <smiles>CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@](C3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C[C@H](C5=CC=CC=C5)N)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)OC(=O)C</smiles> is a taxane diterpenoid that is 3'-N-debenzoyltaxol which is lacking the 2-hydroxy group. It has a role as a metabolite. It is an acetate ester, a primary amino compound, a taxane diterpenoid and a tetracyclic diterpenoid. It derives from a 3'-N-debenzoyltaxol. It is a conjugate base of a 3'-N-debenzoyl-2'-deoxytaxol(1+).


The molecule <smiles>CC(=O)C1=CC=C(C=C1)OC</smiles> is a member of the class of acetophenones that is acetophenone substituted by a methoxy group at position 4. It is a monomethoxybenzene and a member of acetophenones.


The molecule <smiles>[O-]Cl(=O)(=O)=O.CN(C)c1ccc(cc1)C(c1ccc(cc1)N=C=S)=C1C=CC(C=C1)=[N+](C)C</smiles> <smiles>[O-]Cl(=O)(=O)=O.CN(C)c1ccc(cc1)C(c1ccc(cc1)N=C=S)=C1C=CC(C=C1)=[N+](C)C</smiles> is malachite green isothiocyanate. It has the role of fluorochrome . It is also related to or classified as organic perchlorate salt .


The molecule <smiles>C1=CC2=C(C=C1F)C(=CN2)CC(C(=O)O)N</smiles> is a non-proteinogenic alpha-amino acid that is tryptophan in which the hydrogen at position 5 on the indole ring is replaced by a fluoro group. It is a tryptophan derivative, an organofluorine compound and a non-proteinogenic alpha-amino acid.


The molecule <smiles>C/C(=C/C=C/C1=CC=CC=C1)/C(=C\\OC)/C(=O)OC</smiles> is an enoate ester that is the methyl ester of (2E,3Z,5E)-2-(methoxymethylene)-3-methyl-6-phenylhexa-3,5-dienoic acid. It has a role as a fungal metabolite and an antifungal agent. It is an enoate ester and an enol ether.


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


The molecule <smiles>CC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O)O</smiles> is a C21-steroid that is pregn-4-ene substituted by oxo groups at position 3 and 20 and hydroxy groups at positions 16 and 17. It has a role as a progestin. It is a 20-oxo steroid, a 16alpha-hydroxy steroid, a 17-hydroxy steroid, a C21-steroid, a 3-oxo-Delta(4) steroid and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.


The molecule <smiles>[C@@H]1(COC([C@@H]1CC2=CC(OC)=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)C=C2)=O)CC4=CC(OC)=C(O)C=C4</smiles> <smiles>[C@@H]1(COC([C@@H]1CC2=CC(OC)=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)C=C2)=O)CC4=CC(OC)=C(O)C=C4</smiles> is A lignan that is (-)-matairesinol in which one of the phenolic hydroxy groups has been replaced by a beta-D-glucosyl residue. It has the role of plant metabolite . Its functional parent is (-)-matairesinol . It is also related to or classified as guaiacols  . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as lignan  . It is also related to or classified as gamma-lactone  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCCCCCCC[C@H](CC(=O)O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the (omega-1)-hydroxy group of (3R,22R)-3,22-dihydroxytricosanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from a (3R,22R)-3,22-dihydroxytricosanoic acid.


The molecule <smiles>C/C=C\\1/CN2[C@H]3C[C@@H]1C4=CCC(=O)N5[C@@H]4[C@]3(C[C@@H]2[C@H]6[C@H]7[C@@H]8[C@H]9C[C@H]1[C@@]2([C@H]8N(C6=O)C3=CC=CC=C32)CCN1CC9=CCO7)C1=CC=CC=C15</smiles> is a bisindole alkaloid with a strychnine substructure isolated from the roots of Strychnos icaja and has been shown to exhibit antiplasmodial activity. It has a role as a metabolite and an antiplasmodial drug. It is a bisindole alkaloid and a ring assembly.


The molecule <smiles>C[C@@H](O)CO</smiles> <smiles>C[C@@H](O)CO</smiles> is (R)-propane-1,2-diol. It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is also related to or classified as propane-1,2-diol  .


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


The molecule <smiles>CNCC(O)=O</smiles> <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 the role of glycine transporter 1 inhibitor . It has the role of glycine receptor agonist . It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is a conjugate acid of sarcosinate .   It is also related to or classified as N-alkylglycine  . It is also related to or classified as N-methyl-amino acid , N-methylglycines .


The molecule <smiles>CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O</smiles> is an erythromycin that consists of erythronolide A having 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl and 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residues attahced at positions 4 and 6 respectively. It is an erythromycin and a cyclic ketone. It derives from an erythronolide A. It is a conjugate base of an erythromycin A(1+).


The molecule <smiles>C[C@H](CC/C=C(\\C)/CCC(C)C(=C)C)/C=C/[C@@](C)(CC/C=C(\\C)/CCC(C)C(=C)C)C=C</smiles> is a triterpenoid obtained by methylation at positions 3 and 20 of C30-botryococcene with concomitant double bond migration. It has a role as a metabolite. It derives from a C30 botryococcene.


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)OCCCCN)O)O)O</smiles> is a glycoside that is beta-D-xylose in which the hydrogen of the anomeric hydroxy group is replaced by a 4-aminobutyl group. A synthetic version of the beta-xylosyl glycoside (BXG) epitope from the major peanut allergen glycoprotein Arachis hypogaea h2 (Ara-h2). It has a role as an epitope. It is a glycoside and a xylose derivative. It derives from a beta-D-xylose.


The molecule <smiles>CC1(C2=C(C=CC(=C2)OS(=O)(=O)C)OC1=O)C</smiles> is a methanesulfonate ester that is methanesulfonic acid in which the hydrogen of the hydroxy group has been replaced by a 3,3-dimethyl-2-oxo-2,3-dihydro-1-benzofuran-5-yl group. It is a metabolite of the herbicide ethofumesate. It has a role as a marine xenobiotic metabolite. It is a methanesulfonate ester, a member of 1-benzofurans and a gamma-lactone.


The molecule <smiles>C[C@@]\\1([C@@H](C2=N/C1=C\\C3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C(C2)N5)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O</smiles> is the first intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III, in which one methyl group has been introduced at position 2 of the tetrapyrrole framework. It is a conjugate acid of a precorrin-1(8-).


The molecule <smiles>COC1=CC(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O)C(OC)=C2)=CC=C1O</smiles> <smiles>COC1=CC(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O)C(OC)=C2)=CC=C1O</smiles> is A lignan that is gamma-butyrolactone in which the 3 and 4 positions are substituted by 4-hydroxy-3-methoxybenzyl groups (the 3R,4R-diastereomer). It has the role of angiogenesis inhibitor . It has the role of anti-asthmatic agent . It has the role of plant metabolite . It has the role of phytoestrogen . It is also related to or classified as lignan  .  It is also related to or classified as gamma-lactone  . It is also related to or classified as polyphenol .


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)N)O)N)O)N)O)N)O)N)O[C@@H]6[C@@H]([C@H]([C@H](O[C@@H]6CO)OCCCNC(CCOCCOCCOCCOCCOCCOCCNC(CCCC[C@H]7[C@]8(NC(N[C@]8(CS7)[H])=O)[H])=O)=O)N)O</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)N)O)N)O)N)O)N)O)N)O[C@@H]6[C@@H]([C@H]([C@H](O[C@@H]6CO)OCCCNC(CCOCCOCCOCCOCCOCCOCCNC(CCCC[C@H]7[C@]8(NC(N[C@]8(CS7)[H])=O)[H])=O)=O)N)O</smiles> is A hexasaccharide derivative in which alpha-D-galactosaminyl-(1->4)-alpha-D-galactosaminyl-(1->4)-alpha-D-galactosaminyl-(1->4)-alpha-D-galactosaminyl-(1->4)-alpha-D-galactosaminyl-(1->4)-alpha-D-galactosamine is linked glycosidically to biotin via a (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amino spacer. One of a set of synthesised biotinylated oligo-alpha-(1->4)-D-galactosamines comprising from two to six monosaccharide units, along with their N-acetylated derivatives (PMID:31913631), aimed at analysing the specificity of the antibody responses to a complex exopolysaccharide galactosaminogalactan found in Aspergillus fumigatus, the most important airborne human fungal pathogen in industrialized countries. It is also related to or classified as biotins , hexasaccharide derivative .


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCCCC(=O)O)O</smiles> is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 3-oxododecanedioic acid. It is a conjugate acid of a 3-oxododecanedioyl-CoA(5-).


The molecule <smiles>C[C@]12CC[C@H]3C(=CCC4=C3C=CC(=C4)O)[C@@H]1CC[C@@H]2O</smiles> is a 3-hydroxy steroid that is obtained by formal dehydrogenation across positions 7 and 8 of 17beta-estradiol. It has a role as a metabolite. It is a 17beta-hydroxy steroid and a 3-hydroxy steroid. It derives from an androstane.


The molecule <smiles>C1=CC(=CC=C1/C=C\\C(=O)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O)CO)O)O</smiles> is an O-acyl carbohydrate that is beta-D-glucose bearing a cis-4-coumaroyl substituent at position 3. It has a role as a metabolite. It is an O-acyl carbohydrate, a member of phenols and a cinnamate ester. It derives from a beta-D-glucose and a cis-4-coumaric acid.


The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](OC(O)[C@H]1O)C)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@@H]1[C@H](O)[C@@H](OC(O)[C@H]1O)C)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> is A disaccharide that is L-fucopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-glucopyranoside. Its functional parent is L-fucopyranose . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as disaccharide  .


The molecule <smiles>NCNC(N)=O</smiles> <smiles>NCNC(N)=O</smiles> is A member of the class of  ureas that is urea substituted by an aminomethyl group at the nitrogen atom. It is also related to or classified as ureas .


The molecule <smiles>CC(=O)C1=CC=C(C[C@H](N)C(O)=O)C=C1</smiles> <smiles>CC(=O)C1=CC=C(C[C@H](N)C(O)=O)C=C1</smiles> is an L-phenylalanine derivative that is L-phenylalanine substituted by an acetyl group at position 4 of the phenyl ring. It is also related to or classified as acetophenones , L-phenylalanine derivative .


The molecule <smiles>C1[C@H](N(C(C1C2=CC3=C(C=C2)OCO3)CS)O)C(=O)NCC(=O)O</smiles> is a dipeptide consisting of a modified L-proline residue attached to glycine via a peptide linkage. It is a dipeptide, a member of benzodioxoles and a N-acylglycine. It contains a glycino group.


The molecule <smiles>CC1=CC(=C(C=C1)C2=N[C@](C(=O)N2)(C)C(C)C)C(=O)OC</smiles> is a methyl 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoate in which the chiral centre has R configuration. It derives from a 6-[(4R)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-m-toluic acid. It is an enantiomer of a methyl 6-[(4S)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-m-toluate.


The molecule <smiles>CC1=CC(=CC2=C1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O</smiles> is a tocopherol in which the chroman-6-ol core is substituted by a methyl group at position 8. It is found particularly in maize (corn) oil and soya bean (soybean) oils. It has a role as a plant metabolite and a food antioxidant.


The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@@H](O[C@@H]1CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@@H]1[C@H](O)[C@@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@@H](O[C@@H]1CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A trisaccharide that is beta-D-galactopyranose in which the hydroxy groups at positions 2 and 4 have been converted to the corresponding beta-D-galactopyranoside and beta-D-glucopyranoside, respectively. Its functional parent is beta-D-Galp-(1->2)-beta-D-Galp . It is also related to or classified as beta-D-glucoside  .  It is also related to or classified as beta-D-galactoside  . It is also related to or classified as trisaccharide .


The molecule <smiles>C[C@H]1CNCCC2=C1C=C(C=C2)Cl</smiles> is a benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine substituted at position 1 by a methyl group and a t position 6 by a chloro group. It has a role as an appetite depressant and an anti-obesity agent. It is an organochlorine compound and a benzazepine.


The molecule <smiles>OC(=O)C(=O)\C=C\c1ccccc1C(O)=O</smiles> <smiles>OC(=O)C(=O)\C=C\c1ccccc1C(O)=O</smiles> is A 4-(2-carboxyphenyl)-2-oxobut-3-enoic acid where the C=C double bond has (E)-configuration. It is also related to or classified as 4-(2-carboxyphenyl)-2-oxobut-3-enoic acid  .


The molecule <smiles>C(\CC)=C\C/C=C\C/C=C\CC(/C=C/C=C\CCCC(=O)[O-])O</smiles> <smiles>C(\CC)=C\C/C=C\C/C=C\CC(/C=C/C=C\CCCC(=O)[O-])O</smiles> is A HEPE(1-) that is the conjugate base of 9-HEPE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as HEPE(1-) .


The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=C(NC2=O)N</smiles> is a purine ribonucleoside 5'-monophosphate having guanine as the nucleobase. It has a role as a metabolite, a biomarker, an Escherichia coli metabolite and a mouse metabolite. It is a guanosine 5'-phosphate and a purine ribonucleoside 5'-monophosphate. It is a conjugate acid of a guanosine 5'-monophosphate(2-).


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C</smiles> is a steroid sulfate that is the 3-sulfooxy derivative of dehydroepiandrosterone. It has a role as an EC 2.7.1.33 (pantothenate kinase) inhibitor, a human metabolite and a mouse metabolite. It is a steroid sulfate and a 17-oxo steroid. It derives from a dehydroepiandrosterone. It is a conjugate acid of a dehydroepiandrosterone sulfate(1-).


The molecule <smiles>C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2CO)O</smiles> is a cyclopentapyran that is (4aS,7aR)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by a hydroxy group and at positions 4 and 7 by a hydroxymethyl and methyl group, respectively (the 1R,4aS,7S,7aR-diastereomer). It has a role as a plant metabolite. It is a cyclopentapyran, a lactol, an iridoid monoterpenoid and a primary alcohol. It derives from a 7-deoxyloganetic acid.


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)O)N=C(N)N)O)N</smiles> is a derivative of scyllo-inositol where the 1- and 3-hydroxy groups are replaced by guanidino and amino groups respectively. It derives from a scyllo-inositol. It is a conjugate base of a 1D-3-ammmonio-1-guanidiniumyl-1,3-dideoxy-scyllo-inositol(2+).


The molecule <smiles>CCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of tridecanoic acid. It is a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a tridecanoic acid. It is a conjugate acid of a tridecanoyl-CoA(4-).


The molecule <smiles>[K+].[K+].[K+].[K+].[K+].[O-]C(=O)COc1cc(NC(=O)c2ccc3c(c2)C(=O)OC32c3cc(Cl)c([O-])cc3Oc3cc([O-])c(Cl)cc23)ccc1N(CC([O-])=O)CC([O-])=O</smiles> <smiles>[K+].[K+].[K+].[K+].[K+].[O-]C(=O)COc1cc(NC(=O)c2ccc3c(c2)C(=O)OC32c3cc(Cl)c([O-])cc3Oc3cc([O-])c(Cl)cc23)ccc1N(CC([O-])=O)CC([O-])=O</smiles> is magnesium green. It has the role of fluorochrome . Its functional parent is fluorescein (lactone form) . It is also related to or classified as organic potassium salt .


The molecule <smiles>C1=CC2=C(C=C1O)OC(C(=O)N2O)O</smiles> is a cyclic hydroxamic acid that consists of 1,4-benzoxazine bearing three hydroxy substituents at positions 2, 4 and 7 as well as an oxo group at position 3. It is a benzoxazine, a cyclic hydroxamic acid and a lactol.


The molecule <smiles>C[C@@]12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O)Cl</smiles> is a halo-gibberellin that is gibberellin A9 carrying a chloro substituent at position 3beta (2beta using gibbane skeletal numbering). It derives from a gibberellin A9.


The molecule <smiles>C1=CC=C2C(=C1)C(C(=O)N2)O</smiles> is an oxindole that is 1,3-dihydro-2H-indol-2-one substituted by a hydroxy group at position 3. It is a member of oxindoles and a member of hydroxyindoles.


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C3OC=CC3=C4OC(=C(OC)C(=O)C4=C2)C5=CC=CC=C5)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C3OC=CC3=C4OC(=C(OC)C(=O)C4=C2)C5=CC=CC=C5)CO</smiles> is Pongamoside C. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)CC1=CC(=CC(=O)O1)O</smiles> is a 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and 2-oxoheptadecyl groups respectively. It is a member of 2-pyranones, a ketone and a heteroaryl hydroxy compound.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O)O</smiles> is a galactosylceramide sulfate in which the sulfo group is located at position 3 and the ceramide N-acyl group is specified as (R)-2-hydroxybehenoyl. It is a N-acyl-beta-D-galactosylsphingosine and a galactosylceramide sulfate. It is a conjugate acid of a 1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxybehenoyl]sphingosine(1-).


The molecule <smiles>[C@]12([C@@]([C@H](OC1)C3=CC(=C(C=C3)O)OC)(CO[C@H]2C4=CC(=C(C=C4)O)OC)[H])[H]</smiles> <smiles>[C@]12([C@@]([C@H](OC1)C3=CC(=C(C=C3)O)OC)(CO[C@H]2C4=CC(=C(C=C4)O)OC)[H])[H]</smiles> is an enantiomer of pinoresinol having (+)-(1R,3aR,4S,6aR)-configuration. It has the role of marine metabolite . It has the role of plant metabolite . It is also related to or classified as pinoresinol .


The molecule <smiles>N[C@H]1[C@H](O)[C@@H](N)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>N[C@H]1[C@H](O)[C@@H](N)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an amino cyclitol consisting of scyllo-inositol with the hydroxy groups at positions 1 and 3 replaced by unsubstituted amino groups. Its functional parent is scyllo-inositol . It is also related to or classified as amino cyclitol .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(CC(=O)C3=C(O)C2)C=4C(O)=CC=CC4)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(CC(=O)C3=C(O)C2)C=4C(O)=CC=CC4)CO</smiles> is 5,7,2'-Trihydroxyflavanone 7-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .