The molecule <smiles>C#N</smiles> is a one-carbon compound consisting of a methine group triple bonded to a nitrogen atom It has a role as a human metabolite, an Escherichia coli metabolite and a poison. It is a hydracid and a one-carbon compound. It is a conjugate acid of a cyanide. It is a tautomer of a hydrogen isocyanide.


The molecule <smiles>C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C=C(C=C3)N=NC4=CC=C(C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-])O</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of Biebrich scarlet. It is a conjugate base of a Biebrich scarlet (acid form).


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


The molecule <smiles>NC[C@@H](O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O)C(O)=O</smiles> <smiles>NC[C@@H](O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O)C(O)=O</smiles> is an amino monosaccharide obtained by replacement of the 8-hydroxy group of 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid by an amino group. It is also related to or classified as amino monosaccharide , carbohydrate acid derivative .


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


The molecule <smiles>CCCC(CCC)C(O)=O</smiles> <smiles>CCCC(CCC)C(O)=O</smiles> is A branched-chain saturated fatty acid that comprises of a propyl substituent on a pentanoic acid stem. It has the role of psychotropic drug . It has the role of antimanic drug . It has the role of anticonvulsant . It has the role of teratogenic agent . It has the role of GABA agent . It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor . It has the role of neuroprotective agent . Its functional parent is valeric acid . It is a conjugate acid of valproate . It is also related to or classified as branched-chain saturated fatty acid , branched-chain fatty acid .


The molecule <smiles>Cc1c(N)cc(N)cc1NO</smiles> <smiles>Cc1c(N)cc(N)cc1NO</smiles> is A member of the class of aminotoluenes that is 2,4-diaminotoluene bearing an additional hydroxylamino substituent at position 6. It has the role of xenobiotic metabolite . It is also related to or classified as aminotoluene , hydroxylamines .


The molecule <smiles>[H][C@@]1(C[C@@]23C=C[C@]1(OC)[C@@H]1OC4=C(O)C=CC5=C4[C@]21CCN(C)[C@@H]3C5)[C@](C)(O)CCC</smiles> <smiles>[H][C@@]1(C[C@@]23C=C[C@]1(OC)[C@@H]1OC4=C(O)C=CC5=C4[C@]21CCN(C)[C@@H]3C5)[C@](C)(O)CCC</smiles> is etorphine. It has the role of opioid analgesic . It has the role of sedative . It has the role of opioid receptor agonist .  It is also related to or classified as alcohol  . It is also related to or classified as morphinane alkaloid .


The molecule <smiles>COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O</smiles> is a C-glycosyl compound that consists of chrysoeriol substituted by a 1,5-anhydro-D-glucitol moiety at position 6. It has a role as a metabolite. It is a trihydroxyflavone, a monomethoxyflavone, a monosaccharide derivative and a C-glycosyl compound. It derives from a 4',5,7-trihydroxy-3'-methoxyflavone. It is a conjugate acid of an isoscoparin-7-olate.


The molecule <smiles>BrC=1C2=C(C(Br)=C(Br)C1Br)C(OC2=O)=O</smiles> <smiles>BrC=1C2=C(C(Br)=C(Br)C1Br)C(OC2=O)=O</smiles> is Tetrabromophthalic anhydride. It is also related to or classified as cyclic dicarboxylic anhydride , 2-benzofurans .


The molecule <smiles>CC1=C(C2=C(C(=C1OS(=O)(=O)[O-])C)SC(=N2)NC)CC3=CN=CC=C3</smiles> is an aryl sulfate oxoanion that is the conjugate base of 5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl hydrogen sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl hydrogen sulfate.


The molecule <smiles>S1[C@@]2(CC(=O)N[C@@H](C=3SC=C(N3)C=C(C=C[C@]4(C[C@@H]1[C@](O)(C)CC2)OC4)CCC)C)CC(=O)O</smiles> <smiles>S1[C@@]2(CC(=O)N[C@@H](C=3SC=C(N3)C=C(C=C[C@]4(C[C@@H]1[C@](O)(C)CC2)OC4)CCC)C)CC(=O)O</smiles> is Weishanmycin A3. It is also related to or classified as organosulfur heterocyclic compound , organic heteromonocyclic ring .


The molecule <smiles>C[C@H](CC/C=C(/C)\\C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)O)C</smiles> is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oic acid. It has a role as a bile acid metabolite, a human metabolite and a mouse metabolite.


The molecule <smiles>O1C(=C(O)C(O)=C1C(OC)=O)C(OC)=O</smiles> <smiles>O1C(=C(O)C(O)=C1C(OC)=O)C(OC)=O</smiles> is Dimethyl 3,4-dihydroxyfuran-2,5-dicarboxylate. Its functional parent is 2-furoic acid . It is also related to or classified as carboxylic ester  .


The molecule <smiles>O=C1C=2OC([C@H]3CCC(=C[C@H]3C2C(=O)C=4C1=C(OC)C=C(OC)C4)C)(C)C</smiles> <smiles>O=C1C=2OC([C@H]3CCC(=C[C@H]3C2C(=O)C=4C1=C(OC)C=C(OC)C4)C)(C)C</smiles> is Naphthgeranine A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C=C\\C(CCCC(=O)O)O</smiles> is a hydroxyicosapentaenoic acid that consists of 6E,8Z,11Z,14Z,17Z-icosapentaenoic acid with the hydroxy group located at position 5. It has a role as a mouse metabolite. It is a conjugate acid of a 5-HEPE(1-).


The molecule <smiles>C[C@H](/C=C/C[C@H]1CO[C@H]([C@@H]([C@@H]1O)O)C/C(=C/C(=O)OCCCCCCCC(=O)NC2=C3C(=CSS3)NC2=O)/C)[C@H](C)O</smiles> is an organosulfur heterocyclic compound produced by a marine bacterium Alteromonas rava and has been shown to exhibit antibacterial activity against Gram-positive and Gram-negative bacteria. It has a role as an antibacterial agent, an antimicrobial agent and a bacterial metabolite. It is an enoate ester, a lactam and an organosulfur heterocyclic compound.


The molecule <smiles>[H]C(=O)C(N)C(O)=O</smiles> <smiles>[H]C(=O)C(N)C(O)=O</smiles> is A non-proteinogenic alpha-amino acid that is serine in which the alcoholic hydroxy group has been formally oxidised to the corresponding formyl group. Its functional parent is serine . It is also related to or classified as alanine derivative , non-proteinogenic alpha-amino acid .


The molecule <smiles>COC1=CC(=CC(=C1O[C@@H](CO)[C@H](C2=CC(=C(C=C2)O)OC)O)OC)[C@H]3[C@@H]4CO[C@H]([C@@H]4CO3)C5=CC(=C(C(=C5)OC)O[C@@H](CO)[C@H](C6=C(C(=CC=C6)O)OC)O)OC</smiles> is a natural product found in Sinocalamus affinis. It has a role as a plant metabolite. It is a neolignan, a dimethoxybenzene, a furofuran, a primary alcohol and a secondary alcohol.


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)CCC)C)OC)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)CCC)C)OC)C</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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


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](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](OC([C@@H]4O)O)CO)O)COS(=O)(=O)O)CO)O)CO)O)O</smiles> is an amino tetrasaccharide comprised of two N-acetylated glucosamine residues, of which one is sulfated on O-6, and two galactosyl residues, of which one is at the reducing end. It is an intermediate in the keratan sulfate degradation pathway. It has a role as a mouse metabolite. It is an organic molecular entity and an amino tetrasaccharide.


The molecule <smiles>CC1C(=O)CCS1</smiles> is a member of the class of tetrahydrothiophenes that is thiolane substituted by a methyl group at position 2 and an oxo group at position 3 respectively. It has a role as a flavouring agent and a metabolite. It is a member of tetrahydrothiophenes and a cyclic ketone. It derives from a hydride of a tetrahydrothiophene.


The molecule <smiles>O1C2N3C4C(N5CCOC5[C@H]6C[C@@H]2NC46)C=7C(C3C1)=C(O)C(OC)=C(C)C7O</smiles> <smiles>O1C2N3C4C(N5CCOC5[C@H]6C[C@@H]2NC46)C=7C(C3C1)=C(O)C(OC)=C(C)C7O</smiles> is Bioxalomycin alpha1. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound .


The molecule <smiles>CC(=CCC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])[O-])/C)/C)C</smiles> is trianion of 2-cis,6-cis-farnesyl diphosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a 2-cis,6-cis-farnesyl diphosphate.


The molecule <smiles>C1=CC(=NC(N1[C@@H]2O[C@H](COP(O[C@@]3(C[C@@H](O)[C@@H](O)[C@](O3)([C@H](O)C[NH3+])[H])C(=O)[O-])(=O)[O-])[C@H]([C@H]2O)O)=O)N</smiles> <smiles>C1=CC(=NC(N1[C@@H]2O[C@H](COP(O[C@@]3(C[C@@H](O)[C@@H](O)[C@](O3)([C@H](O)C[NH3+])[H])C(=O)[O-])(=O)[O-])[C@H]([C@H]2O)O)=O)N</smiles> is A nucleotide-sugar oxoanion that is the conjugate base of CMP-8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonic acid; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>COC1=C(C=C2C(=C1)NC3=C(C[C@]45CCO[C@H]4CCN6[C@@H]5[C@@]23CC6)C(=O)OC)O</smiles> is an indole alkaloid isolated from Tabernaemontana corymbosa, and has been shown to exhibit cytotoxicity against human KB cells. It has a role as a metabolite and an antineoplastic agent. It is an alkaloid ester, an aromatic ether, an indole alkaloid, a member of phenols, a methyl ester and an organic heterohexacyclic compound.


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


The molecule <smiles>CC/C=C\\C[C@H](/C=C\\C=C\\C=C\\[C@@H](C/C=C\\C/C=C\\CCC(=O)[O-])O)O</smiles> is a dihydroxydocosahexaenoate that is the conjugate base of aspirin-triggered protectin D1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an aspirin-triggered protectin D1.


The molecule <smiles>C[C@@H](CN1C=CC2=CC(=C(C=C21)Cl)F)N</smiles> is a 1-(6-chloro-5-fluoroindol-1-yl)-propan-2-amine that has S configuration. A selective agonist for both the 5-hydroxytryptamine 2B (5-HT2B) and 5-hydroxytryptamine 2C (5-HT2C)serotonin receptor subtypes, commonly used as fumarate salt. It has a role as a 5-hydroxytryptamine 2B receptor agonist and a 5-hydroxytryptamine 2C receptor agonist.


The molecule <smiles>[C@H]1([C@](O[C@@H]([C@H]1O)CO)(CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O)O</smiles> <smiles>[C@H]1([C@](O[C@@H]([C@H]1O)CO)(CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O)O</smiles> is A disaccharide phosphate that is sucrose carrying a single monophosphate substituent at position 6 on the glucose ring. It has the role of Escherichia coli metabolite . Its functional parent is sucrose . It is a conjugate acid of sucrose 6(G)-phosphate(2-) . It is also related to or classified as disaccharide phosphate .


The molecule <smiles>[H]C(C)=CC([O-])=O</smiles> <smiles>[H]C(C)=CC([O-])=O</smiles> is the conjugate base of but-2-enoic acid. It is also related to or classified as butenoate  .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O</smiles> is a glycosylxylose consisting of beta-D-glucopyranuronic acid and beta-D-xylopyranose joined in sequence by a (1->4) glycosidic bond. It is a glucosiduronic acid, a glycosylxylose and a monocarboxylic acid.


The molecule <smiles>Oc1cccc(c1)C(=O)c1c(O)cc(O)cc1[O-]</smiles> <smiles>Oc1cccc(c1)C(=O)c1c(O)cc(O)cc1[O-]</smiles> is A phenolate anion that is the conjugate base of 2,3',4,6-tetrahydroxybenzophenone, obtained by deprotonation of the phenolic hydroxy group at position 2; major species at pH 7.3. It is also related to or classified as phenolate anion .


The molecule <smiles>COC(=O)c1ccccc1O</smiles> <smiles>COC(=O)c1ccccc1O</smiles> is A benzoate ester that is the methyl ester of salicylic acid. It has the role of insect attractant . It has the role of metabolite . It has the role of flavouring agent . Its functional parent is salicylic acid . It is also related to or classified as methyl ester  . It is also related to or classified as salicylates , benzoate ester .


The molecule <smiles>CC(=O)N[C@@H]1[C@H](CC(O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O</smiles> is an N-acylneuraminic acid where the N-acyl group is specified as acetyl. It has a role as an antioxidant, an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor, a bacterial metabolite, a human metabolite and a mouse metabolite. It is a conjugate acid of a N-acetylneuraminate.


The molecule <smiles>CCn1cc(C(O)=O)c(=O)c2cc(F)c(nc12)N1CCNCC1</smiles> <smiles>CCn1cc(C(O)=O)c(=O)c2cc(F)c(nc12)N1CCNCC1</smiles> is A 1,8-naphthyridine derivative that is 1,4-dihydro-1,8-naphthyridine with an ethyl group at the 1 position, a carboxy group at the 3-position, an oxo sustituent at the 4-position, a fluoro substituent at the 5-position and a piperazin-1-yl group at the 7 position. An antibacterial, it is used in the treatment of urinary-tract infections and gonorrhoea. It has the role of antibacterial drug . It has the role of DNA synthesis inhibitor . It is also related to or classified as monocarboxylic acid , amino acid , N-arylpiperazine , 1,8-naphthyridine derivative , quinolone antibiotic , fluoroquinolone antibiotic .


The molecule <smiles>C/C/1=C\\C[C@@H]([C@@]2([C@H](O2)[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C)O</smiles> is compound 524 in Scheme 3 from pmid:30468448. Produced by the same enzyme that produces CHEBI:144560 It derives from a parthenolide.


The molecule <smiles>CN1C=C(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O</smiles> is a C-nucleoside phosphate consisting of N(1)-methylpseudouridine substituted at position 5' by a monophosphate group. It derives from a pseudouridine.


The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)[n+]1cccc(c1)C(O)=O</smiles> <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)[n+]1cccc(c1)C(O)=O</smiles> is N-(beta-D-glucosyl)nicotinic acid. It is a conjugate acid of N-(beta-D-glucosyl)nicotinate . It is also related to or classified as N-(D-glucopyranosyl)nicotinic acid  .


The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1CCCCC1O</smiles> <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1CCCCC1O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxycyclohexane-1-carboxylic acid. Its functional parent is cyclohexane-1-carbonyl-CoA . Its functional parent is 2-hydroxycyclohexanecarboxylic acid . It is also related to or classified as 3-hydroxy fatty acyl-CoA  .


The molecule <smiles>OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> <smiles>OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is A glycosylglucose that is D-glucopyranose attached to a beta-D-glucopyranosyl unit at position 2 via a glycosidic linkage. It has the role of plant metabolite . It is also related to or classified as glycosylglucose .


The molecule <smiles>C[C@@H](C(=O)O)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F</smiles> is the (S)-enantiomer of 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid. It is the inactive enantiomer of the racemic herbicide fluazifop. It is an enantiomer of a fluazifop-P.


The molecule <smiles>[Po]</smiles> is a radioactive metallic element discovered in 1898 by Marie Sklodowska Curie and named after her home country, Poland (Latin Polonia). It is a chalcogen and a metal atom.


The molecule <smiles>CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C2=C(C(=O)[C@H](CC2(C)C)O)C)/C)/C</smiles> is a carotenone that consists of beta,beta-caroten-4-one bearing two hydroxy substituents at positions 3 and 3' (the 3S,3'R diastereomer). It has a role as an algal metabolite, an animal metabolite, a marine metabolite, a bacterial metabolite, a plant metabolite and an antineoplastic agent. It is a cyclic ketone, a secondary alcohol and a carotenone.


The molecule <smiles>O1C(OC=2C3=C(OC=C3)C=CC2C(=O)CC(=O)C4=CC=5OCOC5C=C4)C(O)C(O)C(O)C1C(O)=O</smiles> <smiles>O1C(OC=2C3=C(OC=C3)C=CC2C(=O)CC(=O)C4=CC=5OCOC5C=C4)C(O)C(O)C(O)C1C(O)=O</smiles> is 6-({5-[3-(2H-1,3-benzodioxol-5-yl)-3-oxopropanoyl]-1-benzofuran-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@@H]/1C[C@@H]2[C@@H]([C@@H]([C@H]([C@](C(=O)/C=C1)(C)O)OC(=O)C)OC(=O)CC(C)C)C(=C)C(=O)O2</smiles> is a germacranolide isolated from Neurolaena lobata and Austroeupatorium inulifolium and has been shown to exhibit antimalarial activity. It has a role as a metabolite and an antimalarial. It is an enone, a fatty acid ester, a germacranolide, an acetate ester and a tertiary alpha-hydroxy ketone. It derives from an isovaleric acid.


The molecule <smiles>C1=CC=C(C=C1)CC2=C(N3C=C(N=C(C3=N2)CC4=CC=CC=C4)C5=CC=C(C=C5)O)OS(=O)(=O)[O-]</smiles> is an organosulfate oxoanion that is the conjugate base of Renilla luciferyl sulfate; major species at pH 7.3. It is a conjugate base of a Renilla luciferyl sulfate.


The molecule <smiles>CC(CCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1CCCCCCC(=O)[O-])OO2)O)O</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of 19-hydroxyprostaglandin H1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is an oxylipin anion and a prostaglandin carboxylic acid anion. It is a conjugate base of a 19-hydroxyprostaglandin H1.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC[C@H](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(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,7Z,10Z,13Z,16Z)-3-hydroxydocosatetraenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3R,7Z,10Z,13Z,16Z)-3-hydroxydocosatetraenoyl-CoA.


The molecule <smiles>OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A glycosylgalactose that consists of beta-D-galactose having an alpha-D-galactosyl residue at the 3-position. It is also related to or classified as alpha-D-galactosyl-(1->3)-D-galactose  .


The molecule <smiles>CO[C@@H]1[C@H]2[C@@H](COP(=O)(O2)O)O[C@H]1N3C4=NC=NC(=C4N=C3NCCCCCCN)N</smiles> is the 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP substituted on C-8 by a 6-aminohexylamino group and methyl-substituted at O-2 of the ribose moiety.


The molecule <smiles>[Cl-].CC[N+](C)(C)c1cccc(O)c1</smiles> <smiles>[Cl-].CC[N+](C)(C)c1cccc(O)c1</smiles> is the chloride salt of edrophonium. A reversible inhibitor of cholinesterase with a rapid onset (30-60 seconds after injection) but a short duration of action (5-15 minutes), it is used in myasthenia gravis both diagnostically and to distinguish between under- or over-treatment with other anticholinesterases. It has also been used for the reversal of neuromuscular blockade in anaesthesia, and for the management of poisoning due to tetrodotoxin, a neuromuscular blocking toxin found in puffer fish and other marine animals. It has the role of diagnostic agent . It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It has the role of antidote . It is also related to or classified as chloride salt , quaternary ammonium salt .


The molecule <smiles>OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A glycosyl glycoside formed by glucose and fructose units joined by an acetal oxygen bridge from hemiacetal of glucose to the hemiketal of the fructose. It has the role of osmolyte . It has the role of sweetening agent . It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae 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 also related to or classified as glycosyl glycoside .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CC=C3</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CC=C3</smiles> is 2-methoxy-N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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


The molecule <smiles>C[C@H]([C@@H](C(=O)O)NC(=O)NC1=C2C(=NC(=S)N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)O</smiles> is a nucleotide-amino acid that is the N(6)-L-threonylcarbamoyl derivative of 2-thioadenine 5'-monophosphate. It is a nucleotide-amino acid, a member of ureas, an aryl thiol and a L-threonine derivative. It derives from an adenosine 5'-monophosphate.


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)/C=C/CCCCC/C=C\CCCCCCCCCC)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)/C=C/CCCCC/C=C\CCCCCCCCCC)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is (2E,9Z)-icosadi-2,9-enoyl-CoA(4-). Its functional parent is gadoleate . It is also related to or classified as long-chain 2,3-trans-enoyl CoA(4-)  .


The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CC[C@H](C([C@H]4[C@H]1[C@H]5O[C@@H]4C=6C5=C(O)C(OC)=C(O)C6C)=O)O)C)C)CC(C)C</smiles> <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CC[C@H](C([C@H]4[C@H]1[C@H]5O[C@@H]4C=6C5=C(O)C(OC)=C(O)C6C)=O)O)C)C)CC(C)C</smiles> is Asperchalasine D. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .


The molecule <smiles>C[C@H](C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)C4(CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CCC7=CC(=O)CC[C@]67C)C)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 17-hydroxy-3-oxopregn-4-en-20-carboxylic acid. It is a conjugate acid of a 17-hydroxy-3-oxopregn-4-en-20-carboxy-CoA(4-).


The molecule <smiles>Cl.CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1</smiles> <smiles>Cl.CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1</smiles> is A hydrochloride that is the monohydrochloride salt of clenbuterol. It has the role of beta-adrenergic agonist . It has the role of bronchodilator agent . It has the role of sympathomimetic agent . It is also related to or classified as hydrochloride .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC(CCCCC)CCCCCCCCCCCC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of 13-[(9Z)-octadecenoyloxy]octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 13-[(9Z)-octadecenoyloxy]octadecanoic acid.


The molecule <smiles>ClC=1NC(=O)N(C(=O)C1)C</smiles> <smiles>ClC=1NC(=O)N(C(=O)C1)C</smiles> is 6-Chloro-3-methyluracil. It is also related to or classified as organohalogen compound  . It is also related to or classified as pyrimidines .


The molecule <smiles>CC(=CCC/C(=C/CC1=C(C(=CC2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O)OC)/C)C</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 3, 6 and 8, a geranyl group at position 1 and a methoxy group at position 2. Isolated from Mesua and Garcinia dioica, it exhibits antibacterial and cytotoxic activities. It has a role as a metabolite, an antineoplastic agent and an antibacterial agent. It is an aromatic ether, a polyphenol and a member of xanthones.


The molecule <smiles>CC(=O)C12N\C(=C/C3=NC(Cc4[nH]c(CC5=NC1=C(CC(O)=O)[C@@]5(C)CCC(O)=O)c(CCC(O)=O)c4CC(O)=O)=C(CCC(O)=O)[C@]3(C)CC(O)=O)[C@@H](CCC(O)=O)[C@]2(C)CC(O)=O</smiles> <smiles>CC(=O)C12N\C(=C/C3=NC(Cc4[nH]c(CC5=NC1=C(CC(O)=O)[C@@]5(C)CCC(O)=O)c(CCC(O)=O)c4CC(O)=O)=C(CCC(O)=O)[C@]3(C)CC(O)=O)[C@@H](CCC(O)=O)[C@]2(C)CC(O)=O</smiles> is the intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which four methyl groups have been introduced at positions 2, 7, 17 and 20 of the tetrapyrrole framework, together with ring contraction of the framework forming a bond between C-1 and C-19, leaving C-20 as part of an acetyl group bonded to C-1. It is a conjugate acid of precorrin-4(8-) . It is also related to or classified as precorrin .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-1,2-dilinoleoyl-sn-glycerol; major species at pH 7.3. It is a conjugate base of a CDP-1,2-dilinoleoyl-sn-glycerol.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C)CC4=NC=CS4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C)CC4=NC=CS4</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCC(C)CCCCCCCCCCCCCCCCCCCCCCC(=O)O</smiles> is a methyl-branched fatty acid that is cerotic acid substituted by a methyl group at position 24. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and a very long-chain fatty acid. It derives from a hexacosanoic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCC=O</smiles> is a long-chain fatty aldehyde that is heptadecane carrying an oxo substituent at position 1. It is found in citrus. It has a role as a plant metabolite and a coral metabolite. It is a long-chain fatty aldehyde, a 2,3-saturated fatty aldehyde and a saturated fatty aldehyde.


The molecule <smiles>C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)NC)O)O.Cl.Cl</smiles> is a hydrochloride obtained by combining spectinomycin with two molar equivalents of hydrochloric acid. An antibiotic that is active against gram-negative bacteria and used (as its pentahydrate) to treat gonorrhea. It has a role as an antibacterial drug and an antimicrobial agent. It contains a spectinomycin(2+).


The molecule <smiles>CCCNC(C)C(=O)Nc1ccccc1C</smiles> <smiles>CCCNC(C)C(=O)Nc1ccccc1C</smiles> is an  amino acid amide in which N-propyl-DL-alanine and 2-methylaniline have combined to form the amide bond; used as a local anaesthetic. It has the role of anticonvulsant . It has the role of local anaesthetic .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as amino acid amide .


The molecule <smiles>C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C=C(C=C3)N=NC4=CC=C(C=C4)S(=O)(=O)O)S(=O)(=O)O)O</smiles> is an arenesulfonic acid that is m-[(4-sulfophenyl)diazenyl]benzene-1-sulfonic acid carrying a (2-hydroxynaphthalen-1-yl)diazenyl substituent at position 2. The disodium salt is the biological stain 'Biebrich scarlet'. It has a role as a histological dye. It is a member of naphthols, a bis(azo) compound, a member of azobenzenes and an arenesulfonic acid. It is a conjugate acid of a Biebrich scarlet(2-).


The molecule <smiles>CC=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is but-2-enoyl-CoA. Its functional parent is coenzyme A . Its functional parent is 2-butenoic acid . It is a conjugate acid of but-2-enoyl-CoA(4-) . It is also related to or classified as butenoyl-CoA .


The molecule <smiles>[H][C@]12COC(=O)[C@]1([H])[C@H](c1cc(OC)c(O)c(OC)c1)c1cc3OCOc3cc1[C@H]2O[C@@H]1O[C@@H]2CO[C@@H](C)O[C@H]2[C@H](O)[C@H]1O</smiles> <smiles>[H][C@]12COC(=O)[C@]1([H])[C@H](c1cc(OC)c(O)c(OC)c1)c1cc3OCOc3cc1[C@H]2O[C@@H]1O[C@@H]2CO[C@@H](C)O[C@H]2[C@H](O)[C@H]1O</smiles> is etoposide. It has the role of antineoplastic agent . It has the role of DNA synthesis inhibitor . Its functional parent is podophyllotoxin . Its functional parent is 4'-demethylepipodophyllotoxin . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as furonaphthodioxole  . It is also related to or classified as organic heterotetracyclic compound .


The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)C1=CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O</smiles> <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)C1=CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O</smiles> is pregna-4,9(11)-diene-3,20-dione.  It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as C21-steroid  . It is also related to or classified as 20-oxo steroid .


The molecule <smiles>CC1=CC(=C(C=C1)O)O</smiles> is a methylcatechol having a single methyl substituent at the 4-position. It has been isolated from Picea abies. It has a role as a hapten, a carcinogenic agent, an antioxidant, a human metabolite and a plant metabolite.


The molecule <smiles>CCC1=CC(=C(C=C1)NC2=C(C(=CC(=C2F)F)F)F)CC(=O)O</smiles> is an aromatic amino acid that is 2-amino-5-ethylphenylacetic acid in which one of the amino hydrogens is replaced by a 2,3,5,6-tetrafluorophenyl group. A selective cyclooxygenase 2 inhibitor that is used in veterinary medicine for the relief of pain and inflammation in cats and dogs. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic and a cyclooxygenase 2 inhibitor. It is an aromatic amino acid, a monocarboxylic acid, an organofluorine compound, a secondary amino compound and a member of phenylacetic acids.


The molecule <smiles>O1[C@@]([C@@H]([C@@H](COP([O-])([O-])=O)O)O)([C@H](O)[C@@H](O)C[C@]1(C([O-])=O)O)[H]</smiles> <smiles>O1[C@@]([C@@H]([C@@H](COP([O-])([O-])=O)O)O)([C@H](O)[C@@H](O)C[C@]1(C([O-])=O)O)[H]</smiles> is A carbohydrate acid derivative anion obtained by deprotonation of the phosphate and carboxy groups of 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid 9-phosphate. It is also related to or classified as organophosphate oxoanion , carbohydrate acid derivative anion .


The molecule <smiles>CCN\\1C2=CC=CC=C2C(/C1=C/C=C/C=C/C=C/C3=[N+](C4=CC=CC=C4C3(C)C)CC)(C)C.[I-]</smiles> is a C7 cyanine dye having 1-ethyl-3,3-dimethylindoleinine units at each end. It has a role as a fluorochrome. It is an organic iodide salt and a cyanine dye. It contains a C7-indocyanine cation.


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


The molecule <smiles>[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)c(O)cc21</smiles> <smiles>[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)c(O)cc21</smiles> is A 2-hydroxy steroid that consists of 17beta-estradiol having an additional hydroxy group at position 2. It has the role of metabolite . It has the role of prodrug . It has the role of carcinogenic agent . It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is 17beta-estradiol . It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as 2-hydroxy steroid .


The molecule <smiles>C[C@H](C(=O)OCC1CCCO1)OC2=CC=C(C=C2)OC3=CN=C4C=C(C=CC4=N3)Cl</smiles> is a tetrahydrofurylmethyl ester resulting from the formyl condensation of the carboxy group of quizalofop-P with the hydroxy group of tetrahydrofurfuryl alcohol. It has a role as a proherbicide and an agrochemical. It is a quinoxaline herbicide, a tetrahydrofurylmethyl ester, an aromatic ether and an organochlorine compound. It derives from a quizalofop-P and a tetrahydrofurfuryl alcohol.


The molecule <smiles>O([C@H]1[C@H]([C@H]([C@@H]([C@](O1)([C@@H](CO)O)[H])O)O)O)P(OP(OC[C@H]2O[C@@H](N3C(N=C(N)C=C3)=O)[C@@H]([C@@H]2O)O)(=O)[O-])(=O)[O-]</smiles> <smiles>O([C@H]1[C@H]([C@H]([C@@H]([C@](O1)([C@@H](CO)O)[H])O)O)O)P(OP(OC[C@H]2O[C@@H](N3C(N=C(N)C=C3)=O)[C@@H]([C@@H]2O)O)(=O)[O-])(=O)[O-]</smiles> is dianion of CDP-D-glycero-beta-D-manno-heptose arising from deprotonation of both free OH groups of the diphosphate. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>CC1(C=CC2=C(O1)C=CC(=C2)C3=COC4=CC(=CC(=C4C3=O)O)O)C</smiles> is a hydroxyisoflavone that is isoflavone substituted by hydroxy groups at positions 5 and 7 and a 6,6-dimethyl-3,6-dihydro-2H-pyran across positions 3' and 4' respectively. It has been isolated from Ficus mucuso. It has a role as a plant metabolite. It derives from an isoflavone.


The molecule <smiles>S1[C@@]2(CC(=O)N[C@@H](C=3SC=C(N3)C=C(C=CC(C[C@@H]1C(=C)CC2)=C)CCC)C)CC(=O)O</smiles> <smiles>S1[C@@]2(CC(=O)N[C@@H](C=3SC=C(N3)C=C(C=CC(C[C@@H]1C(=C)CC2)=C)CCC)C)CC(=O)O</smiles> is Weishanmycin A2. It is also related to or classified as organosulfur heterocyclic compound , organic heteromonocyclic ring .


The molecule <smiles>C(CCCCO)CCC/C=C\\CCCCCCCC(=O)O</smiles> is an omega-hydroxy fatty acid that is 18-hydroxyoctadecanoic acid which has been dehydrogenated to introduce a trans double bond at the 9-10 position. It has a role as a plant metabolite. It is an omega-hydroxy fatty acid, a long-chain fatty acid, a straight-chain fatty acid and a hydroxy monounsaturated fatty acid. It derives from an oleic acid. It is a conjugate acid of a 18-hydroxyoleate.


The molecule <smiles>CCC(=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 tetranion of propionyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an acyl-CoA(4-) and a short chain fatty acyl-CoA(4-). It is a conjugate base of a propionyl-CoA.


The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)N[C@@H](CC(=O)N)C(=O)NC([C@@H](CC(=O)N)O)C(=O)NC(C=O)C(C)C)O</smiles> is a dicarboxylic acid diamide isolated from the fungus Metulocladosporiella and has been shown to exhibit antifungal activity. It has a role as an antifungal agent and a fungal metabolite. It is an aldehyde, a diol, a secondary alcohol and a dicarboxylic acid diamide.


The molecule <smiles>C1=CC(=C(C=C1Cl)Cl)CO[C@H](CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl.[N+](=O)(O)[O-]</smiles> is an organic nitrate salt prepared from equimolar amounts of (S)-miconazole and nitric acid. It contains a (S)-miconazole. It is an enantiomer of a (R)-miconazole nitrate.


The molecule <smiles>CCCCCCCCC[C@H](O)CC(O)=O</smiles> <smiles>CCCCCCCCC[C@H](O)CC(O)=O</smiles> is the (S)-enantiomer of 3-hydroxylauric acid. It is also related to or classified as 3-hydroxylauric acid  .


The molecule <smiles>[W]</smiles> <smiles>[W]</smiles> is tungsten. It has the role of micronutrient . It is also related to or classified as chromium group element atom .


The molecule <smiles>COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])N)O)OC)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])N)O.[Na+].[Na+].[Na+].[Na+]</smiles> is an organic sodium salt resulting from the formal condensation of Pontamine sky blue 5B (acid form) with four equivalents of sodium hydroxide. It has a role as a histological dye, a fluorochrome and a carcinogenic agent. It contains a Pontamine sky blue 5B(4-).


The molecule <smiles>COc1ccc(Cc2cnc(N)nc2N)cc1OC</smiles> <smiles>COc1ccc(Cc2cnc(N)nc2N)cc1OC</smiles> is an aminopyrimidine in which the pyrimidine ring carries amino substituents at C-2 and C-4 and a 3,4-dimethoxybenzyl group at C-5. A folic acid antagonist, it is used as a synergist with sulfonamides against the parasitic Eimeria species. It has the role of antiparasitic agent . It has the role of drug allergen . It is also related to or classified as aminopyrimidine .


The molecule <smiles>O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)CC(=O)C(O)=O</smiles> <smiles>O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)CC(=O)C(O)=O</smiles> is A ketoaldonic acid phosphate consisting of 3-deoxy-D-manno-oct-2-ulosonic acid having a phospho group at the 8-position. It has the role of Escherichia coli metabolite . It is a conjugate acid of 8-phosphonato-3-deoxy-D-manno-oct-2-ulosonate(3-) . It is also related to or classified as ketoaldonic acid phosphate .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(C(=O)O)O</smiles> is a long-chain fatty acid that is behenic (docosanoic) acid substituted at position 2 by a hydroxy group. It has a role as a metabolite. It is a 2-hydroxy fatty acid and a long-chain fatty acid. It derives from a docosanoic acid. It is a conjugate acid of a 2-hydroxybehenate.


The molecule <smiles>CC1=CC(\C(\[H])=C/2\C(N(C3=CC=CC=C3)C(=O)S2)=O)=C(C)N1C=4C=CC=NC4</smiles> <smiles>CC1=CC(\C(\[H])=C/2\C(N(C3=CC=CC=C3)C(=O)S2)=O)=C(C)N1C=4C=CC=NC4</smiles> is iCRT14. It has the role of Wnt signalling inhibitor . It is also related to or classified as thiazolidinediones .


The molecule <smiles>C[C@H]1C[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)O)NC(=O)C)O)CO)O)O</smiles> is an amino trisaccharide that is 2-acetamido-2-deoxy-D-glucopyranose in which the hydroxy groups at positions 3 and 4 have been converted into the corresponding beta-D-galactopyranosyl and 4,6-dideoxy-alpha-L-xylo-pyranosyl derivatives, respectively. It is an amino trisaccharide and a member of acetamides.


The molecule <smiles>C/C=C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a trans,trans-2,3,4,5-tetradehydroacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of trans,trans-2,4-hexadienoyl-CoA; major species at pH 7.3. It is an acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a trans,trans-2,4-hexadienoyl-CoA.


The molecule <smiles>O[C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C(O)=O</smiles> <smiles>O[C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C(O)=O</smiles> is A 4-oxo monocarboxylic acid derived from quinic acid by oxidation of the hydroxy group at position 3 to the corresponding keto group. It has the role of Escherichia coli metabolite . Its functional parent is (-)-quinic acid . It is a conjugate acid of 3-dehydroquinate . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as 4-oxo monocarboxylic acid , 4-hydroxy monocarboxylic acid , 5-hydroxy monocarboxylic acid , 2-hydroxy monocarboxylic acid .


The molecule <smiles>[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]4[C@@H](COP([O-])([O-])=O)O[C@@H]([C@@H]4O)n4c[n+](c5cc(C)c(C)cc45)[Co-3]456(C[C@H]7O[C@H]([C@H](O)[C@@H]7O)n7cnc8c(N)ncnc78)N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O</smiles> <smiles>[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]4[C@@H](COP([O-])([O-])=O)O[C@@H]([C@@H]4O)n4c[n+](c5cc(C)c(C)cc45)[Co-3]456(C[C@H]7O[C@H]([C@H](O)[C@@H]7O)n7cnc8c(N)ncnc78)N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O</smiles> is the conjugate base of adenosylcobalamin 5'-phosphate, formed by loss of two protons from the 5'-phosphate group. It is also related to or classified as R-cob(III)alamin  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>O1C2=C(C(OC)=CC(O)=C2)C(=O)C=C1C3=CC=C(OC)C=C3</smiles> <smiles>O1C2=C(C(OC)=CC(O)=C2)C(=O)C=C1C3=CC=C(OC)C=C3</smiles> is 7-hydroxy-5-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a glycotriaosylceramide having alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl as the glycotriaosyl component attached to the Cer(d18:1/24:0). It has a role as a mouse metabolite. It derives from a tetracosanoic acid.


The molecule <smiles>C1=CC=C(C=C1)C(=O)NCC(=O)NC(CCCCNCC(=O)O)C(=O)O</smiles> is a lysine derivative in which the alpha-amino nitrogen of the amino acid has entered into amide formation with hippuric acid.


The molecule <smiles>CCN(CC)CCOC1=CC2=C(C=C1)C3=C(C2=O)C=C(C=C3)OCCN(CC)CC</smiles> is a member of the class of fluoren-9-ones that is 9H-fluoren-9-one which is substituted by a 2-(diethylamino)ethoxy group at positions 2 and 7. It is an interferon inducer and a selective alpha7 nicotinic acetylcholine receptor (alpha7 nAChR) agonist. Its hydrochloride salt is used as an antiviral drug. It has a role as an antiviral agent, an interferon inducer, an antineoplastic agent, an anti-inflammatory agent and a nicotinic acetylcholine receptor agonist. It is a member of fluoren-9-ones, a tertiary amino compound, an aromatic ether and a diether. It is a conjugate base of a tilorone(2+).


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


The molecule <smiles>CC(=O)C([O-])=O</smiles> <smiles>CC(=O)C([O-])=O</smiles> is A 2-oxo monocarboxylic acid anion that is the conjugate base of pyruvic acid, arising from deprotonation of the carboxy group. It has the role of cofactor . It has the role of fundamental metabolite . Its functional parent is propionate . It is also related to or classified as 2-oxo monocarboxylic acid anion  .


The molecule <smiles>C[C@H](O)[C@@H](O)CC(=O)C([O-])=O</smiles> <smiles>C[C@H](O)[C@@H](O)CC(=O)C([O-])=O</smiles> is 2-dehydro-3-deoxy-L-fuconate. Its functional parent is L-fuconate . It is also related to or classified as ketoaldonate  . It is also related to or classified as fuconates .


The molecule <smiles>C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CCC(=O)C7)C)O)O)C</smiles> is a steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of 3-oxocholoyl-CoA; major species at pH 7.3. It is a steroidal acyl-CoA(4-) and a 3-oxo bile acid CoA thioester(4-). It is a conjugate base of a 3-oxocholoyl-CoA.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O)O</smiles> is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a hexacosanoyl group amide-linked to a C18 sphinganine base, with no hydroxylation at C-4 of the long-chain base and hydroxylation at C2 of the C26 very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a Man-1-2-Ins-1-P-Cer(d18:0/2-OH-26:0). It is a conjugate acid of an Ins-1-P-6-Man-1-2-Ins-1-P-Cer(d18:0/2-OH-26:0)(2-).


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O</smiles> is a 2'-deoxycytidine phosphate having cytosine as the nucleobase. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a 2'-deoxycytidine phosphate and a pyrimidine 2'-deoxyribonucleoside 5'-triphosphate. It is a conjugate acid of a dCTP(3-).


The molecule <smiles>C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)(C(=O)C[C@@H]6[C@@]37COC(=O)C[C@@H]7OC6(C)C)C</smiles> is a limonoid, an epoxide, a hexacyclic triterpenoid, a member of furans, an organic heterohexacyclic compound and a lactone. It has a role as a metabolite, an inhibitor and a volatile oil component.


The molecule <smiles>OC[C@H]1OC(C[C@@H]1O)OP([O-])([O-])=O</smiles> <smiles>OC[C@H]1OC(C[C@@H]1O)OP([O-])([O-])=O</smiles> is dianion of 2-deoxy-D-ribofuranose 1-phosphate. It has the role of human metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=CC=C4F</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=CC=C4F</smiles> is N-[(4S,7S,8S)-5-[(2-fluorophenyl)-oxomethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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


The molecule <smiles>CC(C)NC(=S)NC(=O)C1=CC(=C(C=C1)OC)Br</smiles> <smiles>CC(C)NC(=S)NC(=O)C1=CC(=C(C=C1)OC)Br</smiles> is 3-bromo-4-methoxy-N-[(propan-2-ylamino)-sulfanylidenemethyl]benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


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](O[C@@H]([C@@H]2O)O[C@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)CO)O)O</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-galactopyranose, alpha-D-galactopyranose and beta-D-galactopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-D-Galp-(1->4)-beta-D-Galp.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (8Z,11Z,14Z,17Z,20Z,23Z)-3-oxohexacosahexaenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of an (8Z,11Z,14Z,17Z,20Z,23Z)-3-oxohexacosahexaenoyl-CoA(4-).


The molecule <smiles>CC(C)=CCc1cc(CC(=O)C([O-])=O)ccc1O</smiles> <smiles>CC(C)=CCc1cc(CC(=O)C([O-])=O)ccc1O</smiles> is A 2-oxo monocarboxylic acid anion that is the conjugate base of 3-dimethylallyl-4-hydroxyphenylpyruvic acid. Its functional parent is pyruvate . It is also related to or classified as 2-oxo monocarboxylic acid anion  .


The molecule <smiles>OS(=O)(=O)OOS(O)(=O)=O</smiles> <smiles>OS(=O)(=O)OOS(O)(=O)=O</smiles> is peroxydisulfuric acid. It is a conjugate acid of peroxydisulfate . It is also related to or classified as sulfur oxoacid .


The molecule <smiles>C(CC[NH2+]CC(=O)[C@H]([C@@H]([C@@H](CO)O)O)O)C[C@@H](C(=O)[O-])[NH3+]</smiles> is an amino-acid cation comprising fructosyllysine having a deprotonated carboxy group and both amino groups protonated; major species at pH 7.3. It is a conjugate acid of a fructosyllysine.


The molecule <smiles>CC1CC(C=C2C1(CC(CC2)C(=C)C)C)O</smiles> is a carbobicyclic compound that is 2,3,4,4a,5,6,7,8-octahydronaphthalen-2-ol which carries a methyl, methyl and prop-1-en-2-yl groups at positions 4, 4a, and 6, respectively. It is an eremophilane sesquiterpenoid, an olefinic compound, a secondary allylic alcohol and a member of octahydronaphthalenes.


The molecule <smiles>CC[C@@](C)([H])[C@](CO[C@](CC1=CC=CC=C1)([H])/C(=N/[C@](CCS(C)(=O)=O)([H])C(=O)OC(C)C)/O)([H])NC[C@@](CS)([H])N</smiles> <smiles>CC[C@@](C)([H])[C@](CO[C@](CC1=CC=CC=C1)([H])/C(=N/[C@](CCS(C)(=O)=O)([H])C(=O)OC(C)C)/O)([H])NC[C@@](CS)([H])N</smiles> is L-744832. It has the role of EC 2.5.1.21 (squalene synthase) inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>C(=N)N</smiles> is the smallest member of the class of carboxamidines being formic acid with the O and OH groups from the carboxy function replaced by NH and NH2 groups respectively. The parent of the class of formamidines. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a carboxamidine, a member of formamidines and a one-carbon compound. It derives from a formic acid.


The molecule <smiles>[O-]C(=O)c1ccccc1Cl</smiles> <smiles>[O-]C(=O)c1ccccc1Cl</smiles> is A chlorobenzoate carrying the chloro group at position 2. It has the role of plant metabolite .  It is also related to or classified as 2-halobenzoate  . It is also related to or classified as chlorobenzoate .


The molecule <smiles>C1=C(C=C(C2=C1C(=O)C3=CC4=C([C@@H]([C@H](O4)O)CCO)C(=C3C2=O)[O-])O)O</smiles> is a phenolate anion obtained by deprotonation of the 8-hydroxy group of (2S-3S)-versiconal hemiacetal. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a (2S-3S)-versiconal hemiacetal.


The molecule <smiles>[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21</smiles> <smiles>[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21</smiles> is A 17-oxo steroid that is estra-1,3,5(10)-triene substituted by an hydroxy group at position 3 and an oxo group at position 17. It has the role of antineoplastic agent . It has the role of estrogen . It has the role of bone density conservation agent . It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as phenolic steroid  . It is also related to or classified as 17-oxo steroid  . It is also related to or classified as phenols  . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>C[N+](=O)[O-]</smiles> is a primary nitroalkane that is methane in which one of the hydrogens is replace by a nitro group. A polar solvent (b.p. 101 ℃), it is an important starting material in organic synthesis. It is also used as a fuel for rockets and radio-controlled models. It has a role as an EC 4.3.1.3 (histidine ammonia-lyase) inhibitor, a polar aprotic solvent and an explosive. It is a primary nitroalkane and a volatile organic compound.


The molecule <smiles>CCC1=NN=C(S1)NC(=O)C2=CC=C(O2)C3=CC=C(C=C3)Cl</smiles> <smiles>CCC1=NN=C(S1)NC(=O)C2=CC=C(O2)C3=CC=C(C=C3)Cl</smiles> is 5-(4-chlorophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-furancarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>CC1=C2C=CCC(C2=CC=C1)(C)C</smiles> is an ortho-fused bicyclic hydrocarbon that is 1,2-dihydronaphthalene substituted by methyl groups at positions 1, 1 and 5 respectively. It has a role as a metabolite. It is an ortho-fused bicyclic hydrocarbon and a member of dihydronaphthalenes. It derives from a hydride of a 1,2-dihydronaphthalene.


The molecule <smiles>COC=1C=C(C=C(C1O)OC)[C@@]2(C3=CC4=C(C=C3[C@@]([C@]5(COC([C@@]52[H])=O)[H])([H])\N=C(\CNCCCNCCCCNCCCN)/O)OCO4)[H]</smiles> <smiles>COC=1C=C(C=C(C1O)OC)[C@@]2(C3=CC4=C(C=C3[C@@]([C@]5(COC([C@@]52[H])=O)[H])([H])\N=C(\CNCCCNCCCCNCCCN)/O)OCO4)[H]</smiles> is F-14512. It has the role of topoisomerase II inhibitor . It has the role of antineoplastic agent . It is also related to or classified as organic molecular entity .


The molecule <smiles>CC[N+](=C1C=CC2=C(C=C(OC2=C1)C(C)(C)C)/C=C/C=C/3\\C(C4=C(N3CCCCCC(=O)O)C=CC(=C4)S(=O)(=O)[O-])(C)C)CCCS(=O)(=O)[O-]</smiles> is an anionic C3 cyanine-type compound having indoleinine and chromenylium substituents at either end. It has a role as a fluorochrome.


The molecule <smiles>O=C1C2=C(OC(=C1)C3=CC=C(OC)C=C3)O[C@@]4(CC[C@@]5([C@]6(C4C2)CO[C@@](C5(C)C)(O)CC6)O)C</smiles> <smiles>O=C1C2=C(OC(=C1)C3=CC=C(OC)C=C3)O[C@@]4(CC[C@@]5([C@]6(C4C2)CO[C@@](C5(C)C)(O)CC6)O)C</smiles> is Yaminterritrem B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)OC(=O)CCCCCCCCCCCCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as hexadecanoyl (palmitoyl). It derives from a hexadecanoic acid. It is a conjugate acid of a 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4,5-trisphosphate)(7-).


The molecule <smiles>O=C1C2=C3OC(=CC(C3=C(C(O)(C(=O)OC)[C@H]4O[C@H]([C@@H](O)[C@H]([C@H]4O)OC)C)C=C2C(=O)C=5C1=C(O)C(=CC5)[C@H]6O[C@H]([C@@H](O[C@@H]7O[C@@H]([C@H](O)[C@H](C7)OC)C)[C@@](C6)(N(C)C)C)C)=O)C8(OC8C)C</smiles> <smiles>O=C1C2=C3OC(=CC(C3=C(C(O)(C(=O)OC)[C@H]4O[C@H]([C@@H](O)[C@H]([C@H]4O)OC)C)C=C2C(=O)C=5C1=C(O)C(=CC5)[C@H]6O[C@H]([C@@H](O[C@@H]7O[C@@H]([C@H](O)[C@H](C7)OC)C)[C@@](C6)(N(C)C)C)C)=O)C8(OC8C)C</smiles> is Altromycin B. It is also related to or classified as glycoside  . It is also related to or classified as benzochromenone .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3CC3</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3CC3</smiles> is N-[(5S,6R,9R)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC</smiles> is a triacyl-sn-glycerol in which the which the acyl groups at positions 1, 2 and 3 are specified as tetradecanoyl, hexadecanoyl and octadecanoyl respectively. It has a role as a human blood serum metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 48:0.


The molecule <smiles>[H][C@@]12CCC3CCCC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](CCO)CC[C@@]21[H]</smiles> <smiles>[H][C@@]12CCC3CCCC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](CCO)CC[C@@]21[H]</smiles> is pregnan-21-ol.  It is also related to or classified as C21-steroid  . It is also related to or classified as 21-hydroxy steroid .


The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O)N</smiles> is a tripeptide composed of L-leucine, L-valine and L-aspartic acid joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-valine and a L-aspartic acid.


The molecule <smiles>C[C@@]12CCC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)[C@H]5O)C(=O)O)OC2=O</smiles> is a C19-gibberellin, initially identified in Pyrus communis. It differs from gibberellin A1 in the absence of OH groups at C-2 and -7 and the presence of a beta-OH at C-9 (all gibbane numbering). It is a C19-gibberellin, a gibberellin monocarboxylic acid and a lactone.


The molecule <smiles>C[C@H]\\1C/C=C/[C@H]2C3[C@](O3)([C@H]([C@@H]4[C@@]2(C(=O)CCC(=O)C(=O)/C(=C1)/C)C(=O)N[C@H]4CC5=CNC6=CC=CC=C65)C)C</smiles> is a cytochalasan alkaloid found in Chaetomium globosum and Chaetomium subaffine. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, an epoxide, a member of indoles and a macrocycle.


The molecule <smiles>CC/C=C\\C/C=C\\C[C@@H](/C=C/CCCCCCC(=O)O)OO</smiles> is a lipid hydroperoxide, obtained by the formal substitution of a hydrogen at position 10 of (8E,12Z,15Z)-octadeca-10,12,15-trienoic acid by a hydroperoxy group (the 10S stereoisomer). It is a lipid hydroperoxide and a monocarboxylic acid. It is a conjugate acid of an (8E,10S,12Z,15Z)-10-hydroperoxyoctadec-8,12,15-trienoate.


The molecule <smiles>[C@H]1([C@](O[C@@H]([C@H]1O)CO)(CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)O)O</smiles> <smiles>[C@H]1([C@](O[C@@H]([C@H]1O)CO)(CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of sucrose 6(G)-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC1(C)COC(=O)C1=O</smiles> <smiles>CC1(C)COC(=O)C1=O</smiles> is 2-dehydropantolactone. Its functional parent is pantoic acid . It is also related to or classified as tetrahydrofurandione .


The molecule <smiles>CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=C(N3)C=C(C=C5)OC)C(=O)OC</smiles> is the 16-methoxy derivative of tabersonine. It is a monoterpenoid indole alkaloid, an organic heteropentacyclic compound, a methyl ester and a tertiary amino compound. It derives from a tabersonine. It is a conjugate base of a 16-methoxytabersoninium(1+).


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CC=C3</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CC=C3</smiles> is 2-methoxy-N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O.O.O.O.O.[O-]S(=O)(=O)[O-].[Cu+2]</smiles> is the pentahydrate of copper(2+) sulfate. A bright blue crystalline solid. It is a hydrate and a metal sulfate. It contains a copper(II) sulfate.


The molecule <smiles>CCN(CC)CCNC(=O)C1=C(NC(=C1C)/C=C\\2/C3=C(C=CC(=C3)F)NC2=O)C</smiles> is a member of pyrroles and a monocarboxylic acid amide. It has a role as an angiogenesis inhibitor, an antineoplastic agent, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor, a vascular endothelial growth factor receptor antagonist, an immunomodulator and a neuroprotective agent. It derives from a 3-methyleneoxindole.


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(O4)O)O</smiles> is the S-(5-hydroxy-2-furoyl) derivative of coenzyme A. It derives from a 2-furoyl-CoA. It is a conjugate acid of a 5-hydroxy-2-furoyl-CoA(5-).


The molecule <smiles>C(=O)([C@@H](NC(=O)[H])CCSC)N[C@H](C(=O)O)CCSC</smiles> <smiles>C(=O)([C@@H](NC(=O)[H])CCSC)N[C@H](C(=O)O)CCSC</smiles> is A dipeptide that is L-methionyl-L-methionine (Met-Met) in which the nitrogen of the N-terminal amino group has been converted into the corresponding formamide. It has the role of Mycoplasma genitalium metabolite . Its functional parent is Met-Met .  It is also related to or classified as dipeptide  . It is also related to or classified as formamides .


The molecule <smiles>C(CCNCCCCN)C[C@@H](C(=O)O)N</smiles> is an L-lysine derivative in which the N(6) of the lysine is substituted with a 4-aminobutyl group. It has a role as a human metabolite. It is a non-proteinogenic L-alpha-amino acid and a L-lysine derivative. It derives from a hypusine.


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C(C)C(CC[C@]([C@@]4([C@]5(CC[C@@]6([C@]7(CC[C@H](C[C@]7(C[C@H]([C@]6([C@@]5(CC4)[H])[H])O)[H])O)C)[H])C)[H])(C)[H])=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C(C)C(CC[C@]([C@@]4([C@]5(CC[C@@]6([C@]7(CC[C@H](C[C@]7(C[C@H]([C@]6([C@@]5(CC4)[H])[H])O)[H])O)C)[H])C)[H])(C)[H])=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is an acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate OH groups of 3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA; major species at pH 7.3. It is also related to or classified as steroidal acyl-CoA(4-)  .


The molecule <smiles>CCC(C)C(=O)O[C@@H]1C[C@@H]2[C@@]([C@H](C[C@H]([C@@]23[C@H](O[C@H](C3=C1)OC(=O)C)OC(=O)C)O)C)(C)C/C=C(\\C)/C=C</smiles> is a diterpenoid of the clerodane group isolated from the leaves and twigs of Casearia membranacea. It exhibits significant cytotoxicity against human prostrate (PC-3) cancer cells. It has a role as a metabolite and an antineoplastic agent. It is a diterpenoid, an acetate ester, a cyclic ether, an organic heterotricyclic compound and a secondary alcohol.


The molecule <smiles>OP([O-])([O-])=[Se]</smiles> <smiles>OP([O-])([O-])=[Se]</smiles> is dianionic form of selenophosphoric acid. It is also related to or classified as phosphorus oxoanion , divalent inorganic anion .


The molecule <smiles>CC1=CC(=C(C=C1)SC2=CC=CC=C2N3CCNCC3)C.Br</smiles> is a hydrobromide obtained by combining vortioxetine with one molar equivalent of hydrobromic acid. Used for treatment of major depressive disorder. It has a role as an antidepressant, an anxiolytic drug, a serotonergic antagonist and a serotonergic agonist. It contains a vortioxetine(1+).


The molecule <smiles>C(=O)([C@@H](N)CCSC)N[C@H](C(=O)O)CCSC</smiles> <smiles>C(=O)([C@@H](N)CCSC)N[C@H](C(=O)O)CCSC</smiles> is A dipeptide formed from two L-methionine residues. It has the role of Mycoplasma genitalium metabolite . Its functional parent is L-methionine . It is also related to or classified as dipeptide  .


The molecule <smiles>OCCS([O-])(=O)=O</smiles> <smiles>OCCS([O-])(=O)=O</smiles> is the alkanesulfonate that is the anion formed from isethionic acid by loss of a proton from the sulfo group; major microspecies at pH 7.3. It is also related to or classified as 1,1-diunsubstituted alkanesulfonate  .


The molecule <smiles>CC1=C(C2=CC=CC=C2C(=C1SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O)O</smiles> is a glutathione conjugate in which the mercapto hydrogen of glutathione has been replaced by a 1,4-dihydroxy-3-methylnaphthalen-2-yl group It is an aryl sulfide, a member of naphthalenediols and a glutathione conjugate. It derives from a menadiol. It is a conjugate acid of a S-(1,4-dihydroxy-3-methylnaphthalen-2-yl)glutathione(1-).


The molecule <smiles>O([C@@H]1[C@@H](O)[C@@H](OC1O)[C@H](O)CO)[C@@H]2O[C@H]([C@H](O)[C@H]2O)[C@H](O)CO</smiles> <smiles>O([C@@H]1[C@@H](O)[C@@H](OC1O)[C@H](O)CO)[C@@H]2O[C@H]([C@H](O)[C@H]2O)[C@H](O)CO</smiles> is A glycosylgalactose consisting of a beta-D-galactofuranose residue and a D-galactofuranose residue joined in sequence by a (1->2) glycosidic bond. Its functional parent is D-galactofuranose . Its functional parent is beta-D-galactofuranose . It is also related to or classified as glycosylgalactose .


The molecule <smiles>OC[C@H]1OC(=O)C[C@@H]1O</smiles> <smiles>OC[C@H]1OC(=O)C[C@@H]1O</smiles> is 2-deoxy-D-ribono-1,4-lactone. It has the role of metabolite . Its functional parent is D-ribonic acid . It is also related to or classified as ribonolactone .


The molecule <smiles>C(C(C(=O)O)OP(=O)(O)O)OP(=O)(O)O</smiles> is a bisphosphoglyceric acid that is glyceric acid carrying two phospho substituents at positions 2 and 3. It has a role as a human metabolite. It is a tetronic acid derivative and a bisphosphoglyceric acid. It derives from a glyceric acid. It is a conjugate acid of a 2,3-bisphosphoglycerate.


The molecule <smiles>O1[C@@]([C@@H]([C@@H](COP(O)(O)=O)O)O)([C@H](O)[C@@H](O)C[C@]1(C(O)=O)O)[H]</smiles> <smiles>O1[C@@]([C@@H]([C@@H](COP(O)(O)=O)O)O)([C@H](O)[C@@H](O)C[C@]1(C(O)=O)O)[H]</smiles> is A ketoaldonic acid phosphate that is 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid carrying a monophosohate substituent at position 9. It has the role of bacterial metabolite . It is a conjugate acid of 3-deoxy-D-glycero-beta-D-galacto-nonulosonate 9-phosphate(3-) . It is also related to or classified as ketoaldonic acid phosphate , carbohydrate acid derivative .


The molecule <smiles>CP(=O)(O)O</smiles> is a one-carbon compound that is phosphonic acid in which the hydrogen attached to the phosphorus is substituted by a methyl group. It is a one-carbon compound and a member of phosphonic acids. It derives from a phosphonic acid. It is a conjugate acid of a methylphosphonate(1-).


The molecule <smiles>CCCCCCCCCCCCCC(O)CC(O)=O</smiles> <smiles>CCCCCCCCCCCCCC(O)CC(O)=O</smiles> is A long-chain fatty acid that is the 3-hydroxy derivative of palmitic acid. Its functional parent is hexadecanoic acid . It is a conjugate acid of 3-hydroxypalmitate . It is also related to or classified as 3-hydroxy fatty acid  . It is also related to or classified as hydroxypalmitic acid .


The molecule <smiles>C1C[NH+]([C@@H]1C(=O)[O-])CC[C@@H](C(=O)[O-])[NH2+]CC[C@@H](C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion resulting from transfer of three protons from the carboxy to the amino groups of (S,S,S)-nicotianamine. One of two major microspecies at physiological pH. It has a role as a plant metabolite. It is a tautomer of a (S,S,S)-nicotianamine.


The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O[C@@H]2C[C@@](O[C@@H]([C@@H]2O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)[C@H](CO)O)O)O)O)OP(=O)(O)OCCN)O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)C(=O)O)O[C@@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)N)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)[C@@H](CO)O)O)O)O)O)O)[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H](CO1)N)O)O)O)(C(=O)O)O)[C@@H](CO)O)O)O</smiles> is an oligosaccharide derivative that is a decasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 12 lipopolysaccharide (LPS) core region.


The molecule <smiles>[H][C@]12COC(=O)[C@]1([H])[C@H](c1cc(OC)c(O)c(OC)c1)c1cc3OCOc3cc1[C@H]2O</smiles> <smiles>[H][C@]12COC(=O)[C@]1([H])[C@H](c1cc(OC)c(O)c(OC)c1)c1cc3OCOc3cc1[C@H]2O</smiles> is an organic heterotetracyclic compound that is the 9- epimer of 4'-demethylpodophyllotoxin. It has the role of antineoplastic agent . It is also related to or classified as phenols  . It is also related to or classified as furonaphthodioxole  . It is also related to or classified as organic heterotetracyclic compound .


The molecule <smiles>O1[C@@]([C@@H]([C@@H](CO)O)O)([C@H](O)[C@@H](O)C[C@]1(C(O)=O)O)[H]</smiles> <smiles>O1[C@@]([C@@H]([C@@H](CO)O)O)([C@H](O)[C@@H](O)C[C@]1(C(O)=O)O)[H]</smiles> is A deaminoneuraminic acid in which the anomeric centre has beta-configuration. It has the role of bacterial metabolite . It is a conjugate acid of 3-deoxy-D-glycero-beta-D-galacto-nonulosonate . It is also related to or classified as deaminoneuraminic acid  .


The molecule <smiles>CC(C)N(C(C)C)C(=O)C=CC1=CC(=C(C=C1)OC)Br</smiles> <smiles>CC(C)N(C(C)C)C(=O)C=CC1=CC(=C(C=C1)OC)Br</smiles> is 3-(3-bromo-4-methoxyphenyl)-N,N-di(propan-2-yl)-2-propenamide. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>CC(=CCC1=C(C=CC2=C1O[C@@H]3[C@H]2COC4=C3C=CC(=C4)O)O)C</smiles> is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by hydroxy groups at positions 3 and 9 and a prenyl group at position 10.


The molecule <smiles>CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=CC=CC=C5N3)C(=O)OC</smiles> is a monoterpenoid indole alkaloid with cytotoxic activity. It has a role as an antineoplastic agent and a metabolite. It is an alkaloid ester, a monoterpenoid indole alkaloid, a methyl ester and an organic heteropentacyclic compound. It is a conjugate base of a tabersoninium(1+).


The molecule <smiles>O=C1N2[C@@H](C(=O)N[C@@H]1CC3=CC=CC=C3)C[C@@H](C2)O</smiles> <smiles>O=C1N2[C@@H](C(=O)N[C@@H]1CC3=CC=CC=C3)C[C@@H](C2)O</smiles> is Cyclo(D)-trans-4-OH-Pro-(D)-Phe. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CN1C=NC(=C1C[C@@H](C(=O)[O-])[NH3+])S</smiles> is an L-alpha-amino acid zwitterion formed from ovothiol A by transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It derives from a L-histidine zwitterion. It is a tautomer of an ovothiol A.


The molecule <smiles>S(OC=1C=C(C=2OC3=C(C(=O)C2)C=CC(O)=C3)C=CC1OC)(O)(=O)=O</smiles> <smiles>S(OC=1C=C(C=2OC3=C(C(=O)C2)C=CC(O)=C3)C=CC1OC)(O)(=O)=O</smiles> is [5-(7-hydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl]oxidanesulfonic acid. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>[O-]C(=O)c1ccco1</smiles> <smiles>[O-]C(=O)c1ccco1</smiles> is A furancarboxylate that is the conjugate base of 2-furoic acid. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human xenobiotic metabolite . It has the role of bacterial xenobiotic metabolite . It is also related to or classified as furancarboxylate .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(ccc1O)C([O-])=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(ccc1O)C([O-])=O</smiles> is A 4-hydroxy-3-polyprenylbenzoate in which the polyprenyl chain contains 6 prenyl units; major species at pH 7.3. It is also related to or classified as 4-hydroxy-3-polyprenylbenzoate .


The molecule <smiles>CC(=CCNC1=NC=NC2=C1NC=N2)C</smiles> is a 6-isopentenylaminopurine in which has the isopentenyl double bond is located between the 2 and 3 positions of the isopentenyl group. It has a role as a cytokinin.


The molecule <smiles>CC(C)CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-isovalerylcarnitine that is the 3-methylbutanoyl (isovaleryl) derivative of L-carnitine. It has a role as a bone density conservation agent. It is an O-isovalerylcarnitine and a methyl-branched fatty acyl-L-carnitine.


The molecule <smiles>C1C=C[C@H]([C@H](C1=O)N)C(=O)O</smiles> is a 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid in which both stereocentres have R-configuration. It is an enantiomer of a (1S,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid. It is a tautomer of a (1R,6R)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate.


The molecule <smiles>CCCCCCCCCC=C</smiles> is an alkene that is undecane containing one double bond located at position 1. It has a role as a plant metabolite.


The molecule <smiles>C[C@@H](CCCCC#C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](CC1=CC=CC=C1)C(=O)N</smiles> is a lipopeptide consisting of a 2-methyloct-7-ynoyl moiety attached to a linear tetrapeptide comprising of N-methyl-L-phenylalanyl and N-methyl-L-valine units. It is isolated from a Panamanian strain of the marine cyanobacterium Lyngbya majuscula and displays antimalarial activity. It has a role as a metabolite and an antimalarial. It is a lipopeptide and a terminal acetylenic compound.


The molecule <smiles>[H][C@@]12CCC3CCCC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])CC=O</smiles> <smiles>[H][C@@]12CCC3CCCC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])CC=O</smiles> is pregnan-21-al.   It is also related to or classified as C21-steroid  . It is also related to or classified as steroid aldehyde , 21-oxo steroid .


The molecule <smiles>C1=C(NC=N1)CC(=O)C(=O)[O-]</smiles> is the conjugate base of 3-(imidazol-5-yl)pyruvic acid; major species at pH 7.3. It is a conjugate base of a 3-(imidazol-5-yl)pyruvic acid.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@@H]([C@H]([C@H]2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O[C@@H]4[C@@H]([C@@H](O[C@@H]([C@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(=O)C)CO[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)NC(=O)C)O[C@@H]8[C@H](O[C@H]([C@@H]([C@H]8O)NC(=O)C)O[C@@H]9[C@H](OC([C@@H]([C@H]9O)NC(=O)C)O)CO)CO)O)CO)CO)O)O</smiles> is an amino nonasaccharide consisting of a tetrasaccharide chain of N-acetyl-beta-D-glucosamine, beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues, all linked sequentially (1->4), to the beta-D-mannose residue of which are also linked N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl and N-acetyl-beta-D-glucosaminyl-(1->4)-[N-acetyl-beta-D-glucosaminyl-(1->2)]-alpha-D-mannosyl units via (1->6) and (1->3) linkages respectively. It is an amino nonasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>O=C1C2=C3OC(=CC(C3=C(C(O)(C(=O)OC)C4OC(C(O)C(C4)OC)C)C=C2C(=O)C=5C1=C(O)C(=CC5)C6OC(C(OC7OC(C(O)C(C7)OC)C)C(C6)(NC)C)C)=O)C8(OC8C)C</smiles> <smiles>O=C1C2=C3OC(=CC(C3=C(C(O)(C(=O)OC)C4OC(C(O)C(C4)OC)C)C=C2C(=O)C=5C1=C(O)C(=CC5)C6OC(C(OC7OC(C(O)C(C7)OC)C)C(C6)(NC)C)C)=O)C8(OC8C)C</smiles> is Altromycin C. It is also related to or classified as glycoside  . It is also related to or classified as benzochromenone .


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCC)OC(=O)C</smiles> is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol in which the alkyl and acyl groups are specified as palmityl and capryloyl. It is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol and an octanoate ester. It derives from a 1-O-palmityl-2-acetyl-sn-glycerol.


The molecule <smiles>CC(=O)[C@H]([C@@H](COP(=O)(O)O)O)O</smiles> is the 5-phospho derivative of 1-deoxy-D-xylulose. It has a role as an Escherichia coli metabolite. It derives from a D-xylulose. It is a conjugate acid of a 1-deoxy-D-xylulose 5-phosphate(2-).


The molecule <smiles>[H][C@]1(OC(O)(C[C@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(OC(O)(C[C@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A ketoaldonic acid obtained formally by deamination of neuraminic acid. Although not containing nitrogen it is regarded as being a member of the sialic acid family. It is also related to or classified as ketoaldonic acid .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 2-methoxy-N-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=C(C(=O)NC(=O)C1=N)C2=C(NC(=O)C(=C2)N)O</smiles> is a member of the class of pyridone that is a dimeric blue pigment biosynthesised from L-glutamine. It has a role as a bacterial metabolite and a biological pigment. It is a pyridone, a ring assembly, a dicarboximide and an enamine. It derives from a L-glutamine.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC</smiles> is an ammonium ion that is the conjugate acid of (S)-1,2-distearoylphosphatidylethanolamine, arising from protonation of the amino group. It is a conjugate acid of a (S)-1,2-distearoylphosphatidylethanolamine.


The molecule <smiles>C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O)N</smiles> is a tripeptide composed of two L-alanyl units and an L-serine joined by peptide linkages. It has a role as a metabolite. It derives from a L-alanine and a L-serine.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O</smiles> is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 23 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.


The molecule <smiles>O1[C@@](CCC2=C1C=C(OC)C=C2)(C3=CC=4OCOC4C=C3O)[H]</smiles> <smiles>O1[C@@](CCC2=C1C=C(OC)C=C2)(C3=CC=4OCOC4C=C3O)[H]</smiles> is 2'-Hydroxy-7-methoxy-4',5'-methylenedioxyflavan. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


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


The molecule <smiles>C[Si](C)(C)CCCS(=O)(=O)O</smiles> is an alkanesulfonic acid that is propanesulfonic acid substituted at position 3 by a trimethylsilyl group. It is an organosilicon compound and an alkanesulfonic acid.


The molecule <smiles>O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> <smiles>O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is A D-glucopyranuronic acid in which the anomeric centre has alpha-configuration. It is a conjugate acid of alpha-D-glucuronate . It is also related to or classified as D-glucopyranuronic acid  .


The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)[O-]</smiles> is an organophosphate oxoanion that is the conjugate base of 3',5'-cyclic AMP arising from deprotonation of the free phosphate OH group; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 3',5'-cyclic AMP.


The molecule <smiles>CCCCNC(=O)[C@H](CS)NC(=O)[C@@H](C1=CC=CC=C1)N</smiles> is a dipeptide consisting of N-butyl-L-cysteinamide having an (R)-2-amino-2-phenylacetyl residue attached to its alpha-amino nitrogen. It is a dipeptide and a L-cysteine derivative.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[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](O[C@H]([C@@H]6O)O[C@@H]7[C@H](OC([C@@H]([C@H]7O)O)O)CO)CO)O)CO)CO)O)CO)CO)O)O)O)O)O</smiles> is a seven-membered glucosamine oligosaccharide made up from one glucose, one fucose, two glucosamine and three galactose units in a linear sequence, linked as shown.


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C3=C(OC(=O)C=C3C4=CC(O)=C(O)C=C4)C=C(OC)C2)COC5OCC(O)(C5O)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C3=C(OC(=O)C=C3C4=CC(O)=C(O)C=C4)C=C(OC)C2)COC5OCC(O)(C5O)CO</smiles> is NCGC00169437-01.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .


The molecule <smiles>OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A galactobiose comprising an alpha-D-galactopyranose residue and a D-galactopyranose residue joined via an alpha-(1->3) linkage. It has the role of carbohydrate allergen . It has the role of epitope . It has the role of antigen . It is also related to or classified as galactobiose .


The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCCCC[C@H](CC(=O)O)O)O</smiles> is a dihydroxy monocarboxylic acid that is tricosanoic acid in which the pro-R hydrogens at positions 3 and 22 are replaced by hydroxy groups. It is a very long-chain fatty acid, an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid and a dihydroxy monocarboxylic acid. It derives from a tricosanoic acid.


The molecule <smiles>C1[C@H](N=C(S1)C2=CNC3=CC=CC=C32)C(=O)O</smiles> is the (R)-enantiomer of dihydrocamalexic acid. It is a conjugate acid of a (R)-dihydrocamalexate. It is an enantiomer of a (S)-dihydrocamalexic acid.


The molecule <smiles>O=C1NC=CC=C1C#N</smiles> <smiles>O=C1NC=CC=C1C#N</smiles> is 3-cyano-2-pyridone. It is also related to or classified as nitrile  . It is also related to or classified as pyridines .


The molecule <smiles>CC1(C2CCC(C2)C1=O)C</smiles> is a cyclic terpene ketone that is norcamphor carrying two methyl substituents at position 3. It is a bridged compound and a cyclic terpene ketone.


The molecule <smiles>CC(C(C(C(C=N)O)O)O)O</smiles> is a tetrol consisting of 1-iminohexane with four hydroxy substituents placed at positions 2, 3, 4 and 5. It is a tetrol and an aldimine. It derives from a hydride of a hexane.


The molecule <smiles>CC1=C(C=NN1C2=CC=CC=C2)C(=O)OC3=CC=C(C=C3)OC</smiles> <smiles>CC1=C(C=NN1C2=CC=CC=C2)C(=O)OC3=CC=C(C=C3)OC</smiles> is 5-methyl-1-phenyl-4-pyrazolecarboxylic acid (4-methoxyphenyl) ester. It is also related to or classified as pyrazoles , ring assembly .


The molecule <smiles>C(C(=O)O)C(C(=O)O)(O)C(C)C</smiles> <smiles>C(C(=O)O)C(C(=O)O)(O)C(C)C</smiles> is A dicarboxylic acid that is malic acid (2-hydroxysuccinic acid) in which the hydrogen at position 2 is substituted by an isopropyl group. It has the role of metabolite . Its functional parent is succinic acid . It is a conjugate acid of 2-isopropylmalate . It is a conjugate acid of 2-isopropylmalate(2-) .  It is also related to or classified as 2-hydroxy carboxylic acid  . It is also related to or classified as dicarboxylic acid , 3-hydroxy carboxylic acid .


The molecule <smiles>S(OC1C(OC)CC(CC1)CC(C2OC(=O)C3N(CCCC3)C(=O)C(=O)[C@@]4(OC(CCC4C)CC(OC)C(C)=CC=CC=CC(CC(C(=O)C(OC)C(O)C(=CC(C(=O)C2)C)C)C)C)O)C)(O)(=O)=O</smiles> <smiles>S(OC1C(OC)CC(CC1)CC(C2OC(=O)C3N(CCCC3)C(=O)C(=O)[C@@]4(OC(CCC4C)CC(OC)C(C)=CC=CC=CC(CC(C(=O)C(OC)C(O)C(=CC(C(=O)C2)C)C)C)C)O)C)(O)(=O)=O</smiles> is (4-{2-[(1R,16Z,24E,26E,28Z)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0,]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl}-2-methoxycyclohexyl)oxidanesulfonic acid. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


The molecule <smiles>O=C1C2=C(N(C=3C1=CC=CC3)C)C=CC=C2O</smiles> <smiles>O=C1C2=C(N(C=3C1=CC=CC3)C)C=CC=C2O</smiles> is 1-Hydroxy-10-methylacridone. Its functional parent is acridone . It is also related to or classified as acridines .


The molecule <smiles>COC1=CC(=CC(=C1)O)/C=C/C2=CC=C(C=C2)O</smiles> is a stilbenoid that is trans-resveratrol in which one of the meta-hydroxy groups is converted to the corresponding methyl ether. It derives from a trans-resveratrol.


The molecule <smiles>O(C=1C=C(CCO)C=CC1O)C</smiles> <smiles>O(C=1C=C(CCO)C=CC1O)C</smiles> is (4-Hydroxy-3-methoxyphenyl)ethanol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino octasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc in which the mannosyl group is substituted at position 3 by a beta-D-GlcNAc-(1->2)-alpha-D-Man group and at position 6 by an alpha-D-Man-(1->6)-alpha-D-Man group, while the D-GlcNAc residue at the reducing end is substituted at position 6 by an alpha-L-Fuc residue. It is also related to or classified as glucosamine oligosaccharide , amino octasaccharide .


The molecule <smiles>N[C@@H](CC(=O)N[C@@H](CCCNC(N)=N)C(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CC(=O)N[C@@H](CCCNC(N)=N)C(O)=O)C(O)=O</smiles> is A dipeptide consisting of an L-aspartyl residue attached to L-arginine via the beta-carboxy group. It is also related to or classified as dipeptide  .


The molecule <smiles>O1[C@@H](C[C@H]([C@@]2([C@@]3([C@@](CC2)(/C(/CCC3)=C/C=C\4/C[C@@H](O)CCC4=C)[H])C)[H])C)C[C@@](O)(C1O)C</smiles> <smiles>O1[C@@H](C[C@H]([C@@]2([C@@]3([C@@](CC2)(/C(/CCC3)=C/C=C\4/C[C@@H](O)CCC4=C)[H])C)[H])C)C[C@@](O)(C1O)C</smiles> is (23S,25R)-25-hydroxyvitamin D3 26,23-lactol / (23S,25R)-25-hydroxycholecalciferol 26,23-lactol. It is also related to or classified as vitamin D .


The molecule <smiles>O(C(=O)C(C)C)CC1=CC=CC=C1</smiles> <smiles>O(C(=O)C(C)C)CC1=CC=CC=C1</smiles> is Phenylmethyl 2-methylpropanoate. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>C1[C@@]2([C@@]([C@@]3([C@](C[C@H](OS([O-])(=O)=O)CC3)(C1)[H])C)(CC[C@@]4(C(CC[C@@]24[H])=O)C)[H])[H]</smiles> <smiles>C1[C@@]2([C@@]([C@@]3([C@](C[C@H](OS([O-])(=O)=O)CC3)(C1)[H])C)(CC[C@@]4(C(CC[C@@]24[H])=O)C)[H])[H]</smiles> is A steroid sulfate oxoanion that is the conjugate base of androsterone sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as steroid sulfate oxoanion .


The molecule <smiles>CCN1C2=CC3=C(C=C2C(=CC1(C)C)C)/C(=C/C=C/C4=[N+](C5=C(C4(C)CCCC(=O)O)C=C(C=C5)S(=O)(=O)[O-])CCCS(=O)(=O)[O-])/C=C(O3)C6=CC=CC=C6</smiles> is an anionic C3 cyanine-type compound having indoleinine and dihydropyrano[3,2-g]quinoline groups at either end. It has a role as a fluorochrome.


The molecule <smiles>CN(C)c1ccc(cc1)N=Nc1ccc(cc1)C(=O)ON1C(=O)CCC1=O</smiles> <smiles>CN(C)c1ccc(cc1)N=Nc1ccc(cc1)C(=O)ON1C(=O)CCC1=O</smiles> is dabcyl SE dye. It has the role of fluorochrome . It is also related to or classified as pyrrolidinone , monoazo compound .


The molecule <smiles>[H]C(=C([H])C1=CC=CO1)C(=O)OCC</smiles> <smiles>[H]C(=C([H])C1=CC=CO1)C(=O)OCC</smiles> is A member of the class of furans that is furan substituted by a 3-ethoxy-3-oxoprop-1-en-1-yl group at position 2. It is also related to or classified as ethyl ester  .  It is also related to or classified as enoate ester  . It is also related to or classified as furans .


The molecule <smiles>C1[C@H]2[C@@H]([C@H](O[C@@H]1O2)/C=C/[C@H](CCC(CC)O)O)C/C=C\CCCC(O)=O</smiles> <smiles>C1[C@H]2[C@@H]([C@H](O[C@@H]1O2)/C=C/[C@H](CCC(CC)O)O)C/C=C\CCCC(O)=O</smiles> is A thromboxane A that is thromboxane A2 carrying an additional hydroxy substituent at position 18. It has the role of human xenobiotic metabolite . Its functional parent is thromboxane A2 . It is a conjugate acid of 18-hydroxythromboxane A2(1-) . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as diol  .  It is also related to or classified as thromboxanes A  . It is also related to or classified as epoxy monocarboxylic acid .


The molecule <smiles>CC1=C(C(=NO1)C2=CC=CC=C2)C3=NC(=NC=C3)N</smiles> is a member of the class of isoxazoles carrying phenyl, 2-aminopyrimidin-4-yl and methyl substituents at positions 3, 4 and 5 respectively. It is a member of isoxazoles and an aminopyrimidine.


The molecule <smiles>[C@H](O)(C(CO)=O)[C@@H]([C@H](CO)O)O</smiles> <smiles>[C@H](O)(C(CO)=O)[C@@H]([C@H](CO)O)O</smiles> is the straight-chain keto form of L-tagatose. It has the role of bacterial xenobiotic metabolite . It is also related to or classified as L-tagatose .


The molecule <smiles>C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(O)=O</smiles> <smiles>C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(O)=O</smiles> is D-fuconic acid. It is a conjugate acid of D-fuconate . It is also related to or classified as fuconic acid .


The molecule <smiles>CC(=C/C=C/C(=C/C)/C)C</smiles> <smiles>CC(=C/C=C/C(=C/C)/C)C</smiles> is an ocimene that consists of octa-2,4,6-triene bearing methyl substituents at positions 2 and 6 (the 4E,6E-isomer). It has the role of semiochemical . It is also related to or classified as ocimene .


The molecule <smiles>C1=CC(=CC=C1C/C(=N/O)/C(=O)O)O</smiles> is a ketoxime obtained by condensation of the keto group of 4-hydroxyphenylpyruvic acid with hydroxylamine. It has a role as a fungal metabolite and a marine metabolite. It is a ketoxime, a monocarboxylic acid and a phenol. It derives from a (4-hydroxyphenyl)pyruvic acid.


The molecule <smiles>S1S[C@]23N([C@@H]4[C@@H](O)C=C[C@@H]([C@H]4C2)O)C([C@]15N([C@@H]6[C@@H](O)C=C[C@@H]([C@H]6C5)O)C3=O)=O</smiles> <smiles>S1S[C@]23N([C@@H]4[C@@H](O)C=C[C@@H]([C@H]4C2)O)C([C@]15N([C@@H]6[C@@H](O)C=C[C@@H]([C@H]6C5)O)C3=O)=O</smiles> is Brocazine E.  It is also related to or classified as organic disulfide  .  It is also related to or classified as 2,5-diketopiperazines  . It is also related to or classified as indoles , organic heteropentacyclic compound .


The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)OC2=C(O)C=C(C=C2)/C=C/C(=O)C3=CC=CC=C3)[C@H]4OC[C@H](O)[C@H](O)[C@H]4O</smiles> <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)OC2=C(O)C=C(C=C2)/C=C/C(=O)C3=CC=CC=C3)[C@H]4OC[C@H](O)[C@H](O)[C@H]4O</smiles> is 3,4-Dihydroxychalcone 4-beta-L-arabinopyranosyl-(1->4)-galactoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1[C@H]2[C@@H]([C@H](O[C@@H]1O2)/C=C/[C@H](CCCC(C)O)O)C/C=C\CCCC(=O)O</smiles> <smiles>C1[C@H]2[C@@H]([C@H](O[C@@H]1O2)/C=C/[C@H](CCCC(C)O)O)C/C=C\CCCC(=O)O</smiles> is A thromboxane A that is thromboxane A2 carrying an additional hydroxy substituent at position 19. It has the role of human xenobiotic metabolite . Its functional parent is thromboxane A2 . It is a conjugate acid of 19-hydroxythromboxane A2(1-) . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as diol  .  It is also related to or classified as thromboxanes A  . It is also related to or classified as epoxy monocarboxylic acid .


The molecule <smiles>O1[C@@H]([C@@H](O)CC2=C3CCC4=C(C3=C(OC)C=C12)C=CC(O)=C4)C5=CC(OC)=C(O)C=C5</smiles> <smiles>O1[C@@H]([C@@H](O)CC2=C3CCC4=C(C3=C(OC)C=C12)C=CC(O)=C4)C5=CC(OC)=C(O)C=C5</smiles> is Shanciol. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>OC(=O)C1=CC2=C(C=C1)N=C(CN1CCC(CC1)C1=NC(OCC3=C(F)C=C(C=C3)C#N)=CC=C1)N2C[C@@H]1CCO1</smiles> <smiles>OC(=O)C1=CC2=C(C=C1)N=C(CN1CCC(CC1)C1=NC(OCC3=C(F)C=C(C=C3)C#N)=CC=C1)N2C[C@@H]1CCO1</smiles> is A benzimidazolecarboxylic acid that is 1H-benzimidazole substituted by (2S)-oxetan-2-ylmethyl, (4-{6-[(4-cyano-2-fluorobenzyl)oxy]pyridin-2-yl}piperidin-1-yl)methyl, and carboxy groups at positions 1, 2, and 6, respectively. It is a glucagon-like peptide-1 receptor agonist in development for the treatment of type 2 diabetes and obesity. It has the role of hypoglycemic agent . It has the role of glucagon-like peptide-1 receptor agonist . It has the role of anti-obesity agent . It is also related to or classified as nitrile  .      It is also related to or classified as monofluorobenzenes  . It is also related to or classified as piperidines , pyridines , aromatic ether , benzimidazolecarboxylic acid , oxetanes .


The molecule <smiles>C1[C@H](C[C@H]([C@@](C1)(C=C)C)C(C)=C)C(O)(C)C</smiles> <smiles>C1[C@H](C[C@H]([C@@](C1)(C=C)C)C(C)=C)C(O)(C)C</smiles> is A sesquiterpenoid that is isopropanol which is substituted at position 2 by a (3S,4S)-3-isopropenyl-4-methyl-4-vinylcyclohexyl group. It has the role of fragrance . 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 , olefinic compound .


The molecule <smiles>CCCCC[C@@H](CC/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)[O-])O)O)O</smiles> is a hydroxy fatty acid anion obtained by deprotonation of the carboxy function of 13,14-dihydrolipoxin A4; major species at pH 7.3. It has a role as a human metabolite. It is a hydroxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and an icosanoid anion.


The molecule <smiles>FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F</smiles> <smiles>FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F</smiles> is A fluorocarbon that is decalin in which every hydrogen is replaced by fluorine. Capable of dissolving large quantities of oxygen, it has been used as the basis of an artificial blood substitute. It has the role of blood substitute . It has the role of solvent . It is also related to or classified as fluorocarbon  .


The molecule <smiles>C([C@H]([C@@H](CO)O)O)O</smiles> is the D-enantiomer of threitol. It has a role as a human metabolite. It is an enantiomer of a L-threitol.


The molecule <smiles>F[Xe](F)(F)(F)=O</smiles> <smiles>F[Xe](F)(F)(F)=O</smiles> is A xenon molecular entity comprising of a central xenon atom that carries four fluoro groups and one oxo group. It has the role of NMR chemical shift reference compound . It is also related to or classified as fluorine molecular entity , oxygen molecular entity , xenon molecular entity .


The molecule <smiles>OC(=O)CCC/C=C\CC/C=C\CCCCCCCCCCCCC(C)C</smiles> <smiles>OC(=O)CCC/C=C\CC/C=C\CCCCCCCCCCCCC(C)C</smiles> is 23-methyl-5Z,9Z-tetracosadienoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>CCCCC[C@H](O)\C=C\[C@H]1O[C@H]2C[C@H](O2)[C@@H]1C\C=C/CCCC([O-])=O</smiles> <smiles>CCCCC[C@H](O)\C=C\[C@H]1O[C@H]2C[C@H](O2)[C@@H]1C\C=C/CCCC([O-])=O</smiles> is conjugate base of thromboxane A2 arising from deprotonation of the carboxylic acid function. It has the role of human metabolite .  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as thromboxane anion .


The molecule <smiles>C=1(C=CC2=C(C1)C(\C(=C\3/NC=4C=CC(=CC4C3=O)S([O-])(=O)=O)\N2)=O)S([O-])(=O)=O</smiles> <smiles>C=1(C=CC2=C(C1)C(\C(=C\3/NC=4C=CC(=CC4C3=O)S([O-])(=O)=O)\N2)=O)S([O-])(=O)=O</smiles> is an organosulfonate oxoanion resulting from the deprotonation of the two sulfo groups of indigo carmine. It is also related to or classified as organosulfonate oxoanion  .


The molecule <smiles>C1=C(C2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N)C(=O)N</smiles> is a 7-deazaguanosine ribonucleoside that has 7-carbamoyl-7-deazaguanine as the nucleobase. It is present in archaeal tRNA and has also been found in bacterial DNA. It is a 7-deazaguanine ribonucleoside and a primary carboxamide. It derives from a 7-carboxy-7-deazaguanine and an archaeosine.


The molecule <smiles>N12CCCCN1C(N(C2=S)C=3C(=CC(=C(C3)SCC(=O)OC)Cl)F)=O</smiles> <smiles>N12CCCCN1C(N(C2=S)C=3C(=CC(=C(C3)SCC(=O)OC)Cl)F)=O</smiles> is A triazolopyridazine that is tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine which is substituted at positions 1, 3, and 4 by oxo, sulfanyl  and 4-chloro-2-fluoro-5-[(2-methoxy-2-oxoethyl)sulfanyl]phenyl groups, respectively. The active metabolite of the proherbicide fluthiacet-methyl. It has the role of herbicide . It has the role of EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor . It is also related to or classified as methyl ester  .     It is also related to or classified as monofluorobenzenes  . It is also related to or classified as aryl sulfide , triazolopyridazine , thiocarbonyl compound , monochlorobenzenes .


The molecule <smiles>C=1(O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C([O-])=O)O)O)O)C=CC(=C(C1)OC)NC(C)=O</smiles> <smiles>C=1(O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C([O-])=O)O)O)O)C=CC(=C(C1)OC)NC(C)=O</smiles> is A beta-D-glucosiduronate that is the conjugate base of 2-methoxyacetaminophen glucuronide, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of drug metabolite . It is also related to or classified as beta-D-glucosiduronate  .


The molecule <smiles>CC1(C)C=C(CSS(C)(=O)=O)C(C)(C)N1[O]</smiles> <smiles>CC1(C)C=C(CSS(C)(=O)=O)C(C)(C)N1[O]</smiles> is an aminooxyl that is pyrroline substituted by an oxidanediyl group at position 1, by methyl groups at positions 2, 2, 5 and 5, and by a [(methylsulfonyl)sulfanyl]methyl group at position 3. It is a highly reactive thiol-specific spin label. It has the role of spin label . It is also related to or classified as pyrroline  .  It is also related to or classified as thiosulfonate ester  . It is also related to or classified as aminoxyls .


The molecule <smiles>O(CC1=CC=CC=C1)C(=O)CCC</smiles> <smiles>O(CC1=CC=CC=C1)C(=O)CCC</smiles> is Phenylmethyl butanoate. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>O1/C(/C[C@]2([C@@]1(C[C@H]([C@@H]2/C=C/[C@H](CCCC(C)O)O)O)[H])[H])=C\CCCC(O)=O</smiles> <smiles>O1/C(/C[C@]2([C@@]1(C[C@H]([C@@H]2/C=C/[C@H](CCCC(C)O)O)O)[H])[H])=C\CCCC(O)=O</smiles> is A prostaglandin I that consists of prostaglandin I1 carrying an additional hydroxy substituent at position 19. It has the role of human xenobiotic metabolite . Its functional parent is prostaglandin I2 . It is a conjugate acid of 19-hydroxyprostaglandin I2(1-) . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as prostaglandins I  . It is also related to or classified as triol , hydroxy monocarboxylic acid .


The molecule <smiles>O[C@@H]1C[C@](C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H]1O)(OC(=O)\C=C\c1ccc(O)c(O)c1)C([O-])=O</smiles> <smiles>O[C@@H]1C[C@](C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H]1O)(OC(=O)\C=C\c1ccc(O)c(O)c1)C([O-])=O</smiles> is A quinate that is the conjugate base of 1,3-dicaffeoylquinic acid. It has the role of plant metabolite . It is also related to or classified as quinate .


The molecule <smiles>[Y+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O</smiles> <smiles>[Y+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O</smiles> is the inorganic nitrate salt of yttrium(III). It has the role of NMR chemical shift reference compound . It is also related to or classified as yttrium molecular entity , inorganic nitrate salt .


The molecule <smiles>C=1C(=CC(=CC1)C=2C=CC=C(C2)C(=O)C)C3=NN(C=C3)CCN4CCOCC4</smiles> <smiles>C=1C(=CC(=CC1)C=2C=CC=C(C2)C(=O)C)C3=NN(C=C3)CCN4CCOCC4</smiles> is A member of the class of pyrazoles 1-[2-(morpholin-4-yl)ethyl]pyrazole carrying an additional 3'-acetyl-1,1'-biphenyl-3-yl group at position 3. An antagonist at LRH-1. It has the role of LRH-1 antagonist . It is also related to or classified as pyrazoles , ring assembly , morpholines , methyl ketone , aromatic ketone .