The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCC/C=C\\C/C=C\\CCCCC</smiles> is a galactoglycerolipid that consists of 1,2-diacyl-sn-glycerol having two (7Z,10Z)-hexadecadienoyl as the acyl groups and a beta-D-galactopyranosyl residue attached at position 3. It has been found in Daphnia pulex and exhibits cytotoxic activity. It has a role as a Daphnia pulex metabolite and an antineoplastic agent. It is a monosaccharide derivative and a beta-D-galactopyranosyl diglyceride.


The molecule <smiles>C/C/1=C\\CC/C(=C/C[C@@H](CC/C(=C/CC1)/C)C(C)(C)O)/C</smiles> is a cembrane diterpenoid obtained by regio- and stereoselective hydration of the exocyclic double bond of cembrene C. It has a role as a bacterial metabolite and a coral metabolite. It is a macrocycle, a cembrane diterpenoid, a tertiary alcohol and an olefinic compound. It derives from a cembrene C.


The molecule <smiles>S1(=O)(=O)[C@H](\C=C/2\[C@]3([C@@]([C@](CC3)([C@H](C)/C=C/[C@@H](C(C)C)C)[H])(CCC2)C)[H])C4=C(C1)CC[C@H](O)C4</smiles> <smiles>S1(=O)(=O)[C@H](\C=C/2\[C@]3([C@@]([C@](CC3)([C@H](C)/C=C/[C@@H](C(C)C)C)[H])(CCC2)C)[H])C4=C(C1)CC[C@H](O)C4</smiles> is (6R)-vitamin D2 6,19-sulfur dioxide adduct / (6R)-ergocalciferol 6,19-sulfur dioxide adduct. It is also related to or classified as vitamin D .


The molecule <smiles>[H][C@@]12CCC3=C(CC=C(C3)C(C)C)[C@]1(CCCC2(C)C)C=O</smiles> <smiles>[H][C@@]12CCC3=C(CC=C(C3)C(C)C)[C@]1(CCCC2(C)C)C=O</smiles> is an abietane diterpenoid that is miltiradiene which carries a formyl group at position 20. It is a metabolite of miltiradiene. It has the role of plant metabolite . Its functional parent is miltiradiene . It is also related to or classified as abietane diterpenoid , carbotricyclic compound , tricyclic diterpenoid .


The molecule <smiles>CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=CC(=C(C(=C3C2=O)[O-])[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[O-]</smiles> is the beta configuration has been determined in Fiecchi et al (1981) J. Org. Chem. DOI:10.1021/jo00320a061. for kermesic acid


The molecule <smiles>CCC(=O)N1[C@H]([C@H](C12CN(C2)CCC(F)(F)F)C3=CC=C(C=C3)C=CC)CO</smiles> <smiles>CCC(=O)N1[C@H]([C@H](C12CN(C2)CCC(F)(F)F)C3=CC=C(C=C3)C=CC)CO</smiles> is LSM-41161. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1</smiles> <smiles>OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1</smiles> is A tertiary alcohol that is butan-1-ol substituted by two phenyl groups at position 1 and a piperidin-1-yl group at position 4. It has the role of antiemetic .   It is also related to or classified as tertiary alcohol  . It is also related to or classified as benzenes , piperidines .


The molecule <smiles>C(=O)([C@@H](N)CCC(=O)N[C@@H](C[C@@H]1C(=C)C1)C(O)=O)O</smiles> <smiles>C(=O)([C@@H](N)CCC(=O)N[C@@H](C[C@@H]1C(=C)C1)C(O)=O)O</smiles> is A 5-L-glutamyl amino acid resulting from the formal condensation of the amino group of (2S,4R)-hypoglycin A with the gamma-carboxy group of L-glutamic acid. It has the role of phytotoxin . It has the role of plant metabolite . Its functional parent is (2S,4R)-hypoglycin A . It is also related to or classified as 5-L-glutamyl amino acid  . It is also related to or classified as cyclopropanes , olefinic compound .


The molecule <smiles>C[C@H]1C(=O)[C@H]([C@H](C(O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O</smiles> is dianion of dTDP-4-dehydro-6-deoxy-L-mannose arising from deprotonation of both free OH groups of the diphosphate. It has a role as a human metabolite. It is a conjugate base of a dTDP-4-dehydro-6-deoxy-L-mannose.


The molecule <smiles>CC1=C(C=CC(=C1)O)[N+](=O)[O-]</smiles> is a C-nitro compound in which the nitro group is attached at C-4 of m-cresol. It derives from a m-cresol.


The molecule <smiles>C[NH+]1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)OC)OC</smiles> is an organic cation that is the conjugate acid of laudanine, obtained by protonation of the tertiary amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a laudanine.


The molecule <smiles>[C@]12(CC[C@@H](C)C[C@]1(C=C([C@H]([C@H]2/C(/O)=C/3\C=C(NC3=O)CC(C)C)/C(=C/C)/C)C)C)[H]</smiles> <smiles>[C@]12(CC[C@@H](C)C[C@]1(C=C([C@H]([C@H]2/C(/O)=C/3\C=C(NC3=O)CC(C)C)/C(=C/C)/C)C)C)[H]</smiles> is 3-{[(1S,2R,4aR,6R,8aS)-2-(but-2-en-2-yl)-3,4a,6-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl](hydroxy)methylidene}-5-(2-methylpropyl)-2,3-dihydro-1H-pyrrol-2-one. Its functional parent is myceliothermophin E .  It is also related to or classified as polyketide  . It is also related to or classified as hexahydronaphthalenes .


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)NC(=O)CCCCCCCCCCCCC/C=C\\CCCCCCCC)O</smiles> is an N-acylsphingosine 1-phosphate in which the N-acyl group is specified as (15Z)-tetracosenoyl. It has a role as a mouse metabolite and a rat metabolite. It derives from a (15Z)-tetracosenoic acid.


The molecule <smiles>C[C@@H](CCCC=C(C)C)\C=[N+]1\NC(N)=[S][Ni--]11[S]=C(N)N\[N+]1=C\[C@@H](C)CCCC=C(C)C</smiles> <smiles>C[C@@H](CCCC=C(C)C)\C=[N+]1\NC(N)=[S][Ni--]11[S]=C(N)N\[N+]1=C\[C@@H](C)CCCC=C(C)C</smiles> is A nickel coordination entity that is (S)-citronellalthiosemicarbazonate complexed with nickel in a 2:1 ratio. It induces apoptosis and exhibits anticancer properties. It has the role of antineoplastic agent . It has the role of apoptosis inducer . Its functional parent is (S)-citronellalthiosemicarbazonate . It is also related to or classified as nickel coordination entity .


The molecule <smiles>C(=O)([C@@H](N)CCC(=O)N[C@@H](CC1(C(=C)C1)[H])C(O)=O)O</smiles> <smiles>C(=O)([C@@H](N)CCC(=O)N[C@@H](CC1(C(=C)C1)[H])C(O)=O)O</smiles> is A diastereoisometic mixture containing (2S,4R)- and (2S,4S)-hypoglycin B. A metabolite of hypoglycin A found in unripe ackee fruit. It has the role of phytotoxin . It has the role of plant metabolite . It is also related to or classified as diastereoisomeric mixture .


The molecule <smiles>CCCCCCC(C)(C)C1=CC=C(C2CC(O)CCC2CCCO)C(O)=C1</smiles> <smiles>CCCCCCC(C)(C)C1=CC=C(C2CC(O)CCC2CCCO)C(O)=C1</smiles> is A member of the class of phenols that is phenol substituted by 5-hydroxy-2-(3-hydroxypropyl)cyclohexyl and 2-methyloctan-2-yl groups at positions 2 and 5, respectively. It is also related to or classified as primary alcohol  .  It is also related to or classified as phenols  . It is also related to or classified as cyclohexanols .


The molecule <smiles>[Ti-2]12(CC(C(C1)=O)C)(CC(C(C2)C)=O)(O)O.[NH4+].[NH4+]</smiles> <smiles>[Ti-2]12(CC(C(C1)=O)C)(CC(C(C2)C)=O)(O)O.[NH4+].[NH4+]</smiles> is A bisammonium salt of a titanium coordination entity in which the titanium central atom is coordinated to two 2-methyl-3-oxobutane-1,4-diyl bidentate ligands and two hydroxy groups. It is also related to or classified as ammonium salt , titanium coordination entity .


The molecule <smiles>C/C/1=C\\[C@@H](C2C(C/C(=C/CC1)/C)OC(=O)C2=C)O</smiles> is a germacranolide derived from laurenobiolide by deacetylation. It has a role as an allergen and a metabolite. It derives from a laurenobiolide.


The molecule <smiles>C[C@H]([C@H]([NH3+])C([O-])=O)c1ccccc1</smiles> <smiles>C[C@H]([C@H]([NH3+])C([O-])=O)c1ccccc1</smiles> is an amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of (2S,3S)-beta-methylphenylalanine; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>O1OC(CC1C(OO)/C=C/C(OO)CCCCC)/C=C/C=C/CCCC(OC)=O</smiles> <smiles>O1OC(CC1C(OO)/C=C/C(OO)CCCCC)/C=C/C=C/CCCC(OC)=O</smiles> is Methyl 9,11-epidioxy-12,15-dihydroperoxy-5,7,13-eicosatrienoate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>C([C@]1(CC2=CC=C(C(=C2C[NH2+]1)O)O)[H])([O-])=O</smiles> <smiles>C([C@]1(CC2=CC=C(C(=C2C[NH2+]1)O)O)[H])([O-])=O</smiles> is (3R)-7,8-dihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate. It is also related to or classified as isoquinoline  . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)[O-])OC)O</smiles> is a flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of 3',5-dihydroxy-3,4',7-trimethoxyflavone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 3',5-dihydroxy-3,4',7-trimethoxyflavone.


The molecule <smiles>O1C(OC2=CC(CCC3=C(O)C=CC(O)=C3)=CC(OC)=C2)C(O)C(O)C(O)C1C(O)=O</smiles> <smiles>O1C(OC2=CC(CCC3=C(O)C=CC(O)=C3)=CC(OC)=C2)C(O)C(O)C(O)C1C(O)=O</smiles> is 6-{3-[2-(2,5-dihydroxyphenyl)ethyl]-5-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid. It is also related to or classified as glycoside  . It is also related to or classified as stilbenoid .


The molecule <smiles>Clc1ccc(cc1)-c1ccc(Cl)c(Cl)c1Cl</smiles> <smiles>Clc1ccc(cc1)-c1ccc(Cl)c(Cl)c1Cl</smiles> is A tetrachlorobiphenyl in which the chlorines are positions at positions 2, 3, 4, and 4'. It is also related to or classified as trichlorobenzene  . It is also related to or classified as tetrachlorobiphenyl , monochlorobenzenes .


The molecule <smiles>CN1CC[C@H]2CC[C@@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> <smiles>CN1CC[C@H]2CC[C@@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> is LSM-41164. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=C(C(=C(C=C1)[C@H]([C@H](CO)OC2=C(C=C(C=C2OC)[C@H]3[C@@H]4CO[C@H]([C@@H]4CO3)C5=CC(=C(C(=C5)OC)O)OC)OC)O)OC)O</smiles> is a neolignan isolated from Sinocalamus affinis. It has a role as a plant metabolite. It is a neolignan, a dimethoxybenzene, a member of phenols, a furofuran, a primary alcohol and a secondary alcohol.


The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3C(=C([C@H]4[C@@H](O3)NC5=C(N4)C(=O)NC(=N5)N)[S-])[S-])O)O.O.O.O.[Mo+2]</smiles> is an organophosphate oxoanion arising from deprotonation of the two diphosphate OH groups of Mo(V)-molybdopterin cytosine dinucleotide; major species at pH 7.3. It is a conjugate base of a Mo(V)-molybdopterin cytosine dinucleotide.


The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(C[C@H]4O[C@]44[C@]5([H])C[C@@](C)(C=O)[C@H](C[C@]5(C)[C@@H](O)C[C@@]34C)OC(=O)c3ccccc3NC)[C@@]1(C)CC[C@H](O[C@@H]1OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]2(C)CO</smiles> <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(C[C@H]4O[C@]44[C@]5([H])C[C@@](C)(C=O)[C@H](C[C@]5(C)[C@@H](O)C[C@@]34C)OC(=O)c3ccccc3NC)[C@@]1(C)CC[C@H](O[C@@H]1OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]2(C)CO</smiles> is avenacin A-1. It is also related to or classified as triterpenoid saponin , trisaccharide derivative .


The molecule <smiles>CCCCC(C(=O)N(C1=CC=CC=C1)NC2=CC=CC=C2)C(=O)O</smiles> is a carbohydrazide obtained by formal condensation of one of the carboxy groups from butylmalonic acid with the hydrazino group of 1,2-diphenylhydrazine. Used (as its calcium semihydrate) for treatment of rheumatoid arthritis. It has a role as a non-steroidal anti-inflammatory drug and an antipyretic. It is a monocarboxylic acid and a carbohydrazide. It derives from a malonic acid. It is a conjugate acid of a bumadizone(1-).


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


The molecule <smiles>CCCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=CC(=CC=C4)F</smiles> <smiles>CCCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=CC(=CC=C4)F</smiles> is (6S,7R,8S)-N-(3-fluorophenyl)-8-(hydroxymethyl)-2-oxo-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C\C=C/C#C</smiles> <smiles>C\C=C/C#C</smiles> is A 3-penten-1-yne in which the double bond adopts a cis-configuration. It is also related to or classified as 3-penten-1-yne  .


The molecule <smiles>[O-]C(=O)c1cc(Br)c([O-])c(Br)c1</smiles> <smiles>[O-]C(=O)c1cc(Br)c([O-])c(Br)c1</smiles> is dianon of 3,5-dibromo-4-hydroxybenzoic acid arising from deprotonation of both the carboxy and phenolic functions. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as phenolate anion .


The molecule <smiles>C([C@@H]1[C@H]([C@H]([C@@H](O1)N)O)O)OP(=O)(O)O</smiles> is the beta-anomer of 5-phospho-D-ribosylamine. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a 5-phospho-beta-D-ribosylaminium(1-).


The molecule <smiles>CN(C)CCCNC1=NC(=NC2=CC=CC=C21)CN3CCN(CC3)C(C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl</smiles> <smiles>CN(C)CCCNC1=NC(=NC2=CC=CC=C21)CN3CCN(CC3)C(C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl</smiles> is sCH529074 is a potent and orally active p53 activator. SCH529074 binds specifically and conformation-dependently to p53 DBD ( DNA binding domain) with a Ki of 1-2 uM in a saturable manner. SCH529074 restores mutant p53 function and interrupts HDM2-mediated ubiquitination of wild Type p53. SCH529074 can be used for the study of non-small-cell lung carcinoma (NSCLC). (MedChemExpress). It is also related to or classified as organic molecular entity .


The molecule <smiles>O(C1C(O)C(O)C(OC1C2=C3OC(=CC(=O)C3=C(OC4OC(C(O)C(O)C4O)CO)C=C2O)C5=CC=C(O)C=C5)CO)C6OC(C(O)C(O)C6O)C</smiles> <smiles>O(C1C(O)C(O)C(OC1C2=C3OC(=CC(=O)C3=C(OC4OC(C(O)C(O)C4O)CO)C=C2O)C5=CC=C(O)C=C5)CO)C6OC(C(O)C(O)C6O)C</smiles> is 8-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]-7-hydroxy-2-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C([C@@]1(CC2=CC=C(C(=C2C[NH2+]1)O)O)[H])([O-])=O</smiles> <smiles>C([C@@]1(CC2=CC=C(C(=C2C[NH2+]1)O)O)[H])([O-])=O</smiles> is (3S)-7,8-dihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate. It is also related to or classified as isoquinoline  . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)([O-])[O-])CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)OP(=O)([O-])[O-])O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O)O)O)O)O)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@]7(C[C@H]([C@H]([C@H](O7)[C@@H](CO)O)O)O)C(=O)[O-])C(=O)[O-])OC[C@@H]8[C@H]([C@@H]([C@H]([C@H](O8)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of glucosyl-(heptosyl)2-4-phosphoheptosyl-(KDO)2-lipid A. It is a conjugate base of a glucosyl-(heptosyl)2-4-phosphoheptosyl-(KDO)2-lipid A.


The molecule <smiles>O=C(O[C@H]1[C@]2(O[C@@]([C@@H]1O)(O[C@@H]([C@@]2(O)C(=O)O)C(=O)O)CC/C(=C/C(CC3=CC=CC=C3)C)/C)C(=O)O)/C=C/C(O)(CC(CC)C)C</smiles> <smiles>O=C(O[C@H]1[C@]2(O[C@@]([C@@H]1O)(O[C@@H]([C@@]2(O)C(=O)O)C(=O)O)CC/C(=C/C(CC3=CC=CC=C3)C)/C)C(=O)O)/C=C/C(O)(CC(CC)C)C</smiles> is Squalestatin V. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>[C@]12(CC[C@@H](C)C[C@]1(C=C([C@H]([C@H]2C(=O)C3=C[C@@H](NC3=O)CC(C)C)/C(=C/C)/C)C)C)[H]</smiles> <smiles>[C@]12(CC[C@@H](C)C[C@]1(C=C([C@H]([C@H]2C(=O)C3=C[C@@H](NC3=O)CC(C)C)/C(=C/C)/C)C)C)[H]</smiles> is compound 8 in ref. Its functional parent is myceliothermophin E .  It is also related to or classified as polyketide  . It is also related to or classified as hexahydronaphthalenes .


The molecule <smiles>C1=CC(=CC=C1C(CC(=O)[O-])N)O</smiles> is a beta-amino-acid anion that is the conjugate base of 3-amino-3-(4-hydroxyphenyl)propanoic acid, arising from deprotonation of the carboxy group. It derives from a propionate. It is a conjugate base of a 3-amino-3-(4-hydroxyphenyl)propanoic acid.


The molecule <smiles>C1CC2=CC(=C(N2[C@@H]1C3=C(C=C4C5=CC(=C(N5C(=O)C4=C3O)Cl)Cl)O)Cl)Cl</smiles> <smiles>C1CC2=CC(=C(N2[C@@H]1C3=C(C=C4C5=CC(=C(N5C(=O)C4=C3O)Cl)Cl)O)Cl)Cl</smiles> is an alkaloid natural product containing chlorinated pyrroloisoindolone and pyrrolizine rings found in a marine Streptomyces sp.. It has the role of antineoplastic agent . It has the role of EC 1.2.1.12 [glyceraldehyde-3-phosphate dehydrogenase (phosphorylating)] inhibitor . It has the role of marine metabolite . It has the role of EC 4.2.1.* (hydro-lyases) inhibitor . It has the role of bacterial metabolite .  It is also related to or classified as organochlorine compound  . It is also related to or classified as resorcinols , beta-hydroxy ketone , pyrrolizidine alkaloid , gamma-lactam .


The molecule <smiles>OC(=O)c1ccccc1</smiles> <smiles>OC(=O)c1ccccc1</smiles> is A compound comprising a benzene ring core carrying a carboxylic acid substituent. It has the role of EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor . It has the role of EC 3.1.1.3 (triacylglycerol lipase) inhibitor . It has the role of antimicrobial food preservative . It has the role of plant metabolite . It has the role of human xenobiotic metabolite . It has the role of algal metabolite . It has the role of drug allergen . It is a conjugate acid of benzoate . It is also related to or classified as benzoic acids .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H](COP(=O)(O)O[C@@H]2[C@H]([C@H]([C@H](O[C@@H]2O[C@H]3[C@@H]([C@H](O[C@@H]([C@@H]3O)O)CO)O)CO)O)O)[C@H]([C@H](CO)O)O)O)O)O</smiles> is a disaccharide phosphate consisting of alpha-D-galactosyl-(1->3)-alpha-D-glucose having a alpha-L-rhamnosyl-(1->4)-D-ribitol-5-phosphate moiety attached at the 2-position of the galactose via a phosphodiester linkage. It derives from a ribitol.


The molecule <smiles>[H][C@@]12CCC3=C(C=C(O)C(=C3)C(C)C)[C@]1(CCCC2(C)C)C([O-])=O</smiles> <smiles>[H][C@@]12CCC3=C(C=C(O)C(=C3)C(C)C)[C@]1(CCCC2(C)C)C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of (+)-pisiferic acid, arising from the deprotonation of the carboxy group. Major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CCN1C2=C(C=CC(=C2)OC)C3=C1C(=NC=C3)C</smiles> is a member of the class of beta-carbolines that is 9H-beta-carboline substituted by a ethyl group at position 9, methoxy group at position 7 and a methyl group at position 1. It is semisynthetic derivative of harmine and has been shown to exhibit significant anti-HIV activity. It has a role as an anti-HIV agent. It is an aromatic ether, a semisynthetic derivative and a member of beta-carbolines. It derives from a harmine.


The molecule <smiles>O1C([C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)[C@@H]1OC=3C=C4OC(=CC(=O)C4=C(O)C3)C5=CC(OC)=C(O)C=C5)COC(=O)/C=C/C6=CC=C(O)C=C6</smiles> <smiles>O1C([C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)[C@@H]1OC=3C=C4OC(=CC(=O)C4=C(O)C3)C5=CC(OC)=C(O)C=C5)COC(=O)/C=C/C6=CC=C(O)C=C6</smiles> is Chrysoeriol 7-(3'',6''-di-(E)-p-coumaroylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@H]5[C@@]3(CC[C@@H](C5)O)C=O</smiles> is a 3beta-hydroxy steroid, a 14beta-hydroxy steroid, a 19-oxo steroid and a steroid aldehyde. It derives from a hydride of a 5beta-cardanolide.


The molecule <smiles>Oc1ccc(cc1)-c1c(Cl)cc(Cl)cc1Cl</smiles> <smiles>Oc1ccc(cc1)-c1c(Cl)cc(Cl)cc1Cl</smiles> is 2,4,6-Trichloro-4'-biphenylol.  It is also related to or classified as trichlorobenzene  . It is also related to or classified as biphenyls .


The molecule <smiles>Oc1c(Br)cccc1Br</smiles> <smiles>Oc1c(Br)cccc1Br</smiles> is A dibromophenol that is phenol in which both of the hydrogens that are ortho to the phenolic hydroxy group have been replaced by bromines. It has the role of marine metabolite . Its functional parent is 1,3-dibromobenzene . It is also related to or classified as bromohydrocarbon , dibromophenol .


The molecule <smiles>C1C[C@H]2[C@@H](COC[C@H](CN2C(=O)C3=CC=CC=C3F)O)O[C@H]1CC(=O)NCC4=CC=CC=C4</smiles> <smiles>C1C[C@H]2[C@@H](COC[C@H](CN2C(=O)C3=CC=CC=C3F)O)O[C@H]1CC(=O)NCC4=CC=CC=C4</smiles> is 2-[(3S,6aS,8R,10aS)-1-[(2-fluorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(phenylmethyl)acetamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CC(=CCC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=CC=C(C=C3)O)CC=C(C)C)O)C</smiles> is a trihydroxyflavanone that is (S)-naringenin substituted by prenyl groups at positions 6 and 8. It has a role as a plant metabolite and an antibacterial agent. It is a trihydroxyflavanone, a member of 4'-hydroxyflavanones and a (2S)-flavan-4-one. It derives from a (S)-naringenin.


The molecule <smiles>[N-]=[N+]=[N-]</smiles> <smiles>[N-]=[N+]=[N-]</smiles> is azide anion. It has the role of mitochondrial respiratory-chain inhibitor . It is also related to or classified as pseudohalide anion .


The molecule <smiles>[B-]1(N2C(=CC=C2CCCCCCCCCCCC(=O)O)C=C3[N+]1=C(C=C3)C)(F)F</smiles> is a BODIPY compound that is 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene substituted at position 5 by a methyl group and at position 3 by a 11-carboxyundecyl group. It has a role as a fluorochrome. It is a BODIPY compound and a monocarboxylic acid. It derives from a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene.


The molecule <smiles>C([C@H](C(=O)CO)O)OP(=O)(O)O</smiles> is a ketotetrose phosphate that is D-erythrulose carrying a phosphono substituent at position O-4. It has a role as a bacterial metabolite. It derives from a D-erythrulose. It is a conjugate acid of a D-erythrulose 4-phosphate(2-). It is an enantiomer of a L-erythrulose 4-phosphate.


The molecule <smiles>S(OC1=CC=C(C=2OC=3C4=C(C(O)=C(OC4=CC(=[OH+])C3)C5=CC(OC)=C(O)C(OC)=C5)C2)C=C1)(O)(=O)=O</smiles> <smiles>S(OC1=CC=C(C=2OC=3C4=C(C(O)=C(OC4=CC(=[OH+])C3)C5=CC(OC)=C(O)C(OC)=C5)C2)C=C1)(O)(=O)=O</smiles> is 4-[6,11-dihydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-2,8-dioxatricyclo[7.3.1.0?,??]trideca-1(13),4,6,9,11-pentaen-3-ylidene]cyclohexa-2,5-dien-1-ylidene hydrogen sulfuric acidium. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(C)C(=O)C(=O)[O-]</smiles> is a 2-oxo monocarboxylic acid anion that is the conjugate base of 3-methyl-2-oxobutanoic acid, arising from deprotonation of the carboxy group. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 2-oxo monocarboxylic acid anion, an oxo fatty acid anion and a branched-chain fatty acid anion. It derives from a butyrate. It is a conjugate base of a 3-methyl-2-oxobutanoic acid.


The molecule <smiles>O=C1C2=C(OC(=C1)C)O[C@]3(CC[C@H]4[C@]([C@@H]3C2)(CC[C@@H]5[C@@]4([C@H](O)C[C@H](OC(=O)C)C5(C)C)C)C)C</smiles> <smiles>O=C1C2=C(OC(=C1)C)O[C@]3(CC[C@H]4[C@]([C@@H]3C2)(CC[C@@H]5[C@@]4([C@H](O)C[C@H](OC(=O)C)C5(C)C)C)C)C</smiles> is 1-hydroxychevalone C. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>OC(=O)c1cc(Br)c(O)c(Br)c1</smiles> <smiles>OC(=O)c1cc(Br)c(O)c(Br)c1</smiles> is A monohydroxybenzoic acid that is p-salicylic acid with bromo- substituents at C-3 and C-5 of the benzene ring. It has the role of marine xenobiotic metabolite . Its functional parent is 2,6-dibromophenol . Its functional parent is benzoic acid . It is a conjugate acid of 3,5-dibromo-4-hydroxybenzoate . It is a conjugate acid of 3,5-dibromo-4-oxidobenzoate(2-) .  It is also related to or classified as dibromobenzene  . It is also related to or classified as monohydroxybenzoic acid .


The molecule <smiles>COC1=CC(=C(C=C1)[C@@H]2COC3=C(C2[OH2+])C=CC(=C3)O)O</smiles> is an organic cation that is the conjugate acid of (3R)-7,2'-dihydroxy-4'-methoxyisoflavanol, obtained by selective protonation of the 4-hydroxy group. It is a conjugate acid of a (3R)-7,2'-dihydroxy-4'-methoxyisoflavanol.


The molecule <smiles>O1[C@]23[C@@]4(O)[C@@]([C@@]5([C@@](CC4)(CC6=C5NC7=C6C=8C[C@@]9([C@@](C(=O)C8C=C7)(C(OC9(C)C)(C)C)[H])[H])[H])C)(CC[C@@]3(O[C@@]([C@@H](O)[C@@]12[H])(C(O)(C)C)[H])[H])C</smiles> <smiles>O1[C@]23[C@@]4(O)[C@@]([C@@]5([C@@](CC4)(CC6=C5NC7=C6C=8C[C@@]9([C@@](C(=O)C8C=C7)(C(OC9(C)C)(C)C)[H])[H])[H])C)(CC[C@@]3(O[C@@]([C@@H](O)[C@@]12[H])(C(O)(C)C)[H])[H])C</smiles> is (2S,3R,6S,8S,9R,10R,12S,13S,16S,22R,26R)-9,13-Dihydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,11,24-trioxa-32-azanonacyclo[16.14.0.02,16.03,13.06,12.010,12.019,31.020,28.022,26]dotriaconta-1(18),19(31),20(28),29-tetraen-27-one. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C(CN)CO[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O</smiles> is a mannooligosaccharide derivative consisting of a D-mannosyl residue beta-linked to a 3-aminopropyl group and which carries an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl unit linked (1->3) and an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-beta-D-mannosyl unit linked (1->6). It is a mannooligosaccharide derivative and a glycoside.


The molecule <smiles>[O-][N]N=O</smiles> <smiles>[O-][N]N=O</smiles> is bis(oxidonitrate)(N--N)(.1-). It is also related to or classified as nitrogen oxide , inorganic radical anion .


The molecule <smiles>O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Fe+3].[Fe+3]</smiles> is a hydrate that is the monohydrate form of iron(3+) sulfate. It has a role as a mordant, a catalyst and an astringent. It contains an iron(3+) sulfate.


The molecule <smiles>CCCCCCCCCCCC[C@H]([C@H]([C@H](CO)N)O)O</smiles> is a sphingoid that is C16 sphinganine bearing an additional 4R-hydroxy substituent. It derives from a hexadecasphing-4-enine. It is a conjugate base of a C16 phytosphingosine(1+).


The molecule <smiles>Clc1cc(Cl)c(Cl)c(-c2ccccc2)c1Cl</smiles> <smiles>Clc1cc(Cl)c(Cl)c(-c2ccccc2)c1Cl</smiles> is A tetrachlorobiphenyl that is biphenyl in which one of the phenyl groups is substituted by chlorines at positions 2, 3, 5, and 6. It is also related to or classified as tetrachlorobenzene  . It is also related to or classified as tetrachlorobiphenyl .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC(=O)[O-]</smiles> is a tetracosahexaenoate that is the conjugate base of (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoic acid.


The molecule <smiles>N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is trehalosamine. It is also related to or classified as amino disaccharide , glycosyl glycoside derivative .


The molecule <smiles>CCOC1=NC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)O)NC</smiles> is an N-sulfonylurea that is urea in which one of the nitrogens has been substituted by a 4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl group, while the other has been substituted by a (2-carboxyphenyl)sulfonyl group. It has a role as a herbicide. It is a N-sulfonylurea, a member of benzoic acids, an aromatic ether and a diamino-1,3,5-triazine.


The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])O[C@@H]3[C@@H](C(=O)[C@@H]([C@H](O3)CO)O)O)O)O</smiles> is a nucleotide-sugar oxoanion resulting from the removal of two protons from the diphosphate group of UDP-3-keto-alpha-D-glucose It is a conjugate base of an UDP-3-keto-alpha-D-glucose.


The molecule <smiles>OC(CCCCCCCCC)CCCCCCCC(=O)O</smiles> <smiles>OC(CCCCCCCCC)CCCCCCCC(=O)O</smiles> is A hydroxyoctadecanoic acid that is octadecanoic acid (stearic acid) which has been substituted by a hydroxy group at position 9. It is a conjugate acid of 9-hydroxyoctadecanoate . It is also related to or classified as hydroxyoctadecanoic acid .


The molecule <smiles>CCCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)S(=O)(=O)C4=CC=CC=C4C</smiles> <smiles>CCCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)S(=O)(=O)C4=CC=CC=C4C</smiles> is (6S,7S,8S)-8-(hydroxymethyl)-4-(2-methylphenyl)sulfonyl-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(=CCC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])[O-])/C)/C)/C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of nerylneryl diphosphate; major species at pH 7.3. It is a conjugate base of a nerylneryl diphosphate.


The molecule <smiles>COc1cc2ccncc2cc1OC</smiles> <smiles>COc1cc2ccncc2cc1OC</smiles> is A member of the class of isoquinolines carrying two methoxy substituents at positions 6 and 7. It has the role of plant metabolite . It is also related to or classified as isoquinoline alkaloid , isoquinolines .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H]1O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H]1O</smiles> is A sulfated linear amino tetrasaccharide consisting of D-glucose at the reducing end with a 3-O-sulfo-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl moiety attached at the 4-position. It is also related to or classified as amino tetrasaccharide .


The molecule <smiles>COC1=CC=C(C=C1)C2CC(=O)C3=C(C(=C(C=C3O2)OC)O)OC</smiles> is a methoxyflavanone that is flavanone substituted by methoxy groups at positions 5, 7 and 4' and a hydroxy group at position 6. It is a monohydroxyflavanone and a member of 4'-methoxyflavanones. It derives from a flavanone.


The molecule <smiles>NC(=O)OP([O-])([O-])=O</smiles> <smiles>NC(=O)OP([O-])([O-])=O</smiles> is A doubly-charged organophosphate oxoanion arising from deprotonation of the phosphate OH groups of carbamoyl phosphate; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>COC1=C(OC(C)=O)C(=NC=C1)C(=O)N[C@@H](C)C(=O)O[C@@H](C)C(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1</smiles> <smiles>COC1=C(OC(C)=O)C(=NC=C1)C(=O)N[C@@H](C)C(=O)O[C@@H](C)C(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1</smiles> is A carboxylic ester resulting from the formal condensation of the carboxy group of N-{[3-(acetyloxy)-4-methoxypyridin-2-yl]carbonyl}-L-alanine with the hydroxy group of (2S)-1,1-bis(4-fluorophenyl)propan-2-ol. It is a fungicide introduced by Dow AgroSciences for the control of a wide variety of pathogens such as Septoria spp, Powdery Mildews, Botrytis spp, and others in cereals, vines, fruits, nuts and vegetables. It has the role of fungicide . It has the role of agrochemical . It is also related to or classified as secondary carboxamide  .   It is also related to or classified as acetate ester  . It is also related to or classified as monofluorobenzenes  .  It is also related to or classified as carboxylic ester  . It is also related to or classified as pyridinecarboxamide , aromatic ether , L-alanine derivative .


The molecule <smiles>C[C@@]1([C@@H]2C[C@@H]3CC[C@@]2(C=CC1=O)[C@H](C3=C)O)CCC(=O)NC4=C(C=CC(=C4O)C(=O)O)O</smiles> is a polycyclic cage that is the 4-hydroxy derivative of platencin. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ketone, a dihydroxybenzoic acid, a polycyclic cage, a secondary alcohol, an aromatic amide and a monocarboxylic acid amide. It derives from a platencin.


The molecule <smiles>OC(CCCCCCCCC)CCCCCCCC(=O)[O-]</smiles> <smiles>OC(CCCCCCCCC)CCCCCCCC(=O)[O-]</smiles> is A hydroxy saturated fatty acid anion that is the conjugate base of 9-hydroxydecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy saturated fatty acid anion .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3CCCCC3</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3CCCCC3</smiles> is 1-[(3S,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)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)N)O[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3C(=O)O)O[C@H]4[C@@H]([C@H](O[C@@H]([C@H]4O)O[C@@H]5[C@@H]([C@H](O[C@@H]([C@H]5O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)[C@H](CO)O)O[C@@H]7[C@@H](C[C@@](O[C@@H]7[C@@H](CO[C@@H]8[C@@H]([C@H]([C@H](CO8)N)O)O)O)(C(=O)O)O)O[C@@]9(C[C@H]([C@H]([C@H](O9)[C@@H](CO)O)O)O)C(=O)O)O)[C@H](CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)C(=O)O)O)O)N)O)O)O)O)OP(=O)(O)OCCN)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@@H](CO)O)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)O)CO)CO)O)O</smiles> is an oligosaccharide derivative that is a tridecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 12 lipopolysaccharide (LPS) core region. The 2-amino-2-deoxy-beta-D-galacturonic acid (beta-D-GalAN) residue may or may not be present.


The molecule <smiles>COC1=C(C=CC(F)=C1)C1=CC(NC2=NC=CC(CS(C)(=N)=O)=C2)=NC=C1F</smiles> <smiles>COC1=C(C=CC(F)=C1)C1=CC(NC2=NC=CC(CS(C)(=N)=O)=C2)=NC=C1F</smiles> is A member of the class of aminopyridines that is pyridine substituted by {4-[(S-methylsulfonimidoyl)methyl]pyridin-2-yl}amino, 4-fluoro-2-methoxyphenyl, and fluoro groups at positions 2, 4, and 5, respectively. It is an inhibitor of cyclin-dependent kinase 9 that exhibits antineoplastic activity. It has the role of antineoplastic agent . It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor .  It is also related to or classified as sulfoximide  .   It is also related to or classified as monofluorobenzenes  . It is also related to or classified as monomethoxybenzene , aminopyridine , biaryl .


The molecule <smiles>S(C[C@H]1C[C@]2([C@](N(C1)CCC)(CC=3C4=C2C=CC=C4NC3)[H])[H])C.S(O)(=O)(=O)C</smiles> <smiles>S(C[C@H]1C[C@]2([C@](N(C1)CCC)(CC=3C4=C2C=CC=C4NC3)[H])[H])C.S(O)(=O)(=O)C</smiles> is (6Ar,9S,10aR)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline;methanesulfonic acid. It is also related to or classified as organonitrogen heterocyclic compound , organic heterotetracyclic compound .


The molecule <smiles>CCCCCCCC/C=C\\C/C=C\\C/C=C\\CCCC(=O)O</smiles> is an icosatrienoic acid with three cis-double bonds at positions 5, 8 and 11. It is a conjugate acid of a (5Z,8Z,11Z)-icosatrienoate.


The molecule <smiles>OC(=O)CCCCCC\C=C\CCCCCCCCCCCCCCCCCCCCCCC</smiles> <smiles>OC(=O)CCCCCC\C=C\CCCCCCCCCCCCCCCCCCCCCCC</smiles> is 8-Dotriacontenoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>C1[C@](C(=O)N1)(CC[C@@H](C(=O)O)N)O</smiles> <smiles>C1[C@](C(=O)N1)(CC[C@@H](C(=O)O)N)O</smiles> is A L-alpha-amino acid with a 3-hydroxy-2-oxoazetidin-propyl side chain. It is a monobactam antibiotic derived from tabtoxin with an inhibitory effect over glutamine synthetase. It has the role of EC 6.3.1.2 (glutamate--ammonia ligase) inhibitor . It has the role of apoptosis inducer . It has the role of bacterial metabolite . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as monobactam , non-proteinogenic L-alpha-amino acid , beta-lactam antibiotic .


The molecule <smiles>[Ti+4].CC([O-])C.CC([O-])C.CC([O-])C.CC([O-])C</smiles> <smiles>[Ti+4].CC([O-])C.CC([O-])C.CC([O-])C.CC([O-])C</smiles> is A titanium coordination entity consisting of a titanium(IV) cation with four propan-2-olate anions as counterions. It is also related to or classified as titanium coordination entity .


The molecule <smiles>[OH-].[OH-].[OH-].[OH-].[O-][Si](=O)O[Si](=O)[O-].[Al+3].[Al+3]</smiles> is an aluminosilicate mineral with approximate chemical composition H2Al2Si2O8.H2O. Rocks that are rich in kaolinite are known as kaolin or china clay.


The molecule <smiles>[O-][Cr]([O-])(=O)=O</smiles> <smiles>[O-][Cr]([O-])(=O)=O</smiles> is A chromium oxoanion resulting from the removal of two protons from chromic acid. It has the role of oxidising agent . It is also related to or classified as chromium oxoanion , divalent inorganic anion .


The molecule <smiles>C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C(=O)[O-])CO)C(=O)[O-]</smiles> is a dicarboxylic acid anion obtained by deprotonation of both carboxy groups of gibberellin A44 (diacid form). It is a gibberellin carboxylic acid anion and a dicarboxylic acid dianion. It is a conjugate base of a gibberellin A44 diacid.


The molecule <smiles>CC(CCCCCCCCC/C=C/C([O-])=O)C</smiles> <smiles>CC(CCCCCCCCC/C=C/C([O-])=O)C</smiles> is (2E)-isopentadecenoate(1-).  It is also related to or classified as monounsaturated fatty acid anion  . It is also related to or classified as methyl-branched fatty acid anion .


The molecule <smiles>CCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphate in which the acyl groups at positions 1 and 2 are specified as hexanoyl. It is a 1,2-diacyl-sn-glycerol 3-phosphate and a hexanoate ester.


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


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl</smiles> is 1-[(3S,9S,10R)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[Cl-].C[NH+](C)CCOC(c1ccccc1)c1ccccc1</smiles> <smiles>[Cl-].C[NH+](C)CCOC(c1ccccc1)c1ccccc1</smiles> is the hydrochloride salt of diphenhydramine. It has the role of sedative . It has the role of local anaesthetic . It has the role of H1-receptor antagonist . It has the role of antiparkinson drug . It has the role of muscarinic antagonist . It has the role of anti-allergic agent . It has the role of antiemetic . It has the role of antipruritic drug . It is also related to or classified as hydrochloride , organoammonium salt .


The molecule <smiles>Cl[Pd--](Cl)(Cl)Cl</smiles> <smiles>Cl[Pd--](Cl)(Cl)Cl</smiles> is A perchlorometallate anion having four chlorines and palladium(II) as the metal component. It is also related to or classified as perchlorometallate anion , palladium coordination entity .


The molecule <smiles>CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)OC)CC=C(C)C)O)C</smiles> is a member of the class of xanthones that is 9H-xanthene substituted by hydroxy group at positions 1, 3 and 6, a methoxy group at position 7, an oxo group at position 9 and prenyl groups at positions 2 and 8. Isolated from the stems of Cratoxylum cochinchinense, it exhibits antioxidant, antimicrobial and antitumour activities. It has a role as an antineoplastic agent, an antimicrobial agent, an antioxidant and a plant metabolite. It is a member of xanthones, a member of phenols and an aromatic ether.


The molecule <smiles>C(CCCCCC[C@H]1C(C[C@H]([C@@H]1CCC(CCCCC)=O)O)=O)(O)=O</smiles> <smiles>C(CCCCCC[C@H]1C(C[C@H]([C@@H]1CCC(CCCCC)=O)O)=O)(O)=O</smiles> is A prostaglandin E obtained by formal oxidation of the 15-hydroxy group and hydrogenation of the 13,14-double bond of prostaglandin E1. It has the role of human xenobiotic metabolite . Its functional parent is prostaglandin E1 . It is a conjugate acid of 13,14-dihydro-15-oxoprostaglandin E1(1-) . It is also related to or classified as prostaglandins E  .


The molecule <smiles>C[C@]1(CO1)C=C</smiles> is an epoxide carrying methyl and vinyl substituents at position 2 (the R-enantiomer). It is an epoxide and an olefinic compound.


The molecule <smiles>O1C(CC(=O)C=2C1=CC(OC)=CC2O)C=3C(O)=CC(OC)=C(OC)C3</smiles> <smiles>O1C(CC(=O)C=2C1=CC(OC)=CC2O)C=3C(O)=CC(OC)=C(OC)C3</smiles> is 5,2'-Dihydroxy-7,4',5'-trimethoxyflavanone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


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


The molecule <smiles>[H]C(=CC1=CC(O)=C(O)C(OC)=C1)C(=O)NCCCN(CCCCNC(=O)C([H])=CC1=CC(OC)=C(O)C(O)=C1)C(=O)C([H])=CC1=CC(OC)=C(O)C(O)=C1</smiles> <smiles>[H]C(=CC1=CC(O)=C(O)C(OC)=C1)C(=O)NCCCN(CCCCNC(=O)C([H])=CC1=CC(OC)=C(O)C(O)=C1)C(=O)C([H])=CC1=CC(OC)=C(O)C(O)=C1</smiles> is A spermidine hydroxycinnamic acid conjugate in which N-1, N-5 and N-10 of spermidine have formed amide bonds with a molecule each of 5-hydroxyferulic acid. Its functional parent is 5-hydroxyferulic acid . It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary carboxamide  .  It is also related to or classified as catechols  . It is also related to or classified as enamide  . It is also related to or classified as monomethoxybenzene , spermidine hydroxycinnamic acid conjugate .


The molecule <smiles>[Na+].[Na+].[Pd-2](Cl)(Cl)(Cl)Cl</smiles> <smiles>[Na+].[Na+].[Pd-2](Cl)(Cl)(Cl)Cl</smiles> is an inorganic sodium salt in which the counteranion is tetrachloropalladate(2-). It is also related to or classified as inorganic sodium salt .


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)NCCC[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)N</smiles> is a glycopeptide that consists of (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence with an isostere-modified Ile-Ala-GlyPsi(CH2CH2)Phe tetrapeptoid unit attached to the amino terminus.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCOC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a wax ester obtained by the formal condensation of oleic acid and oleyl alcohol. It derives from an oleic acid and a (9Z)-octadecen-1-ol.


The molecule <smiles>CN1N=C(C)C=C1NC1=NC=C2CN(C(=O)N(C)C2=N1)C1=C(C)C=CC(NC(=O)C2=CC(=CC=C2)C(F)(F)F)=C1</smiles> <smiles>CN1N=C(C)C=C1NC1=NC=C2CN(C(=O)N(C)C2=N1)C1=C(C)C=CC(NC(=O)C2=CC(=CC=C2)C(F)(F)F)=C1</smiles> is A member of the class of pyrimidopyrimidines that is 3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one substituted by methyl, 2-methyl-5-[3-(trifluoromethyl)benzamido]phenyl, and (1,3-dimethyl-1H-pyrazol-5-yl)amino group at positions 1, 3, and 7, respectively. It is a dual inhibitor of ERK1 and RasGAP. It has the role of EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor . It is also related to or classified as secondary carboxamide  . It is also related to or classified as benzamides , pyrazoles , toluenes , pyrimidopyrimidine , (trifluoromethyl)benzenes .


The molecule <smiles>CCCCCCCC[C@H](C)[C@@H]1CC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O1)C)C)CC(C)C)C(C)C</smiles> is an emericellamide derived from N-[(3S,4S)-3-hydroxy-4-methyldodecanoyl]glycyl-L-valyl-L-leucyl-L-alanyl-L-alanine by the formal intramolecular condensation of the alcoholic hydroxy group with the C-terminal carboxylic acid group.


The molecule <smiles>O1C2C(C3(C(C4C(C5(C(CC4)CC(O)CC5)C)CC3)C2)C)C(C16N(N=O)CC(CC6)C)C</smiles> <smiles>O1C2C(C3(C(C4C(C5(C(CC4)CC(O)CC5)C)CC3)C2)C)C(C16N(N=O)CC(CC6)C)C</smiles> is N-Nitrosotomatidine. It is also related to or classified as steroid  . It is also related to or classified as azaspiro compound , oxaspiro compound .


The molecule <smiles>CCCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=CC(=CC=C4)F</smiles> <smiles>CCCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=CC(=CC=C4)F</smiles> is (6S,7R,8R)-N-(3-fluorophenyl)-8-(hydroxymethyl)-2-oxo-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[H][C@@]12CCC3=C(C(=O)C=C([CH-]3)C(C)C)[C@@]1(C)CCCC2(C)C</smiles> <smiles>[H][C@@]12CCC3=C(C(=O)C=C([CH-]3)C(C)C)[C@@]1(C)CCCC2(C)C</smiles> is an organic anion that is the conjugate base of 11-oxomiltiradiene, arising from the deprotonation of the methylene group at position 14. Major species at pH 7.3. It is also related to or classified as organic anion .


The molecule <smiles>CC(C)C1=C/C=C(C)\CC\C=C(C)\CC\C=C(C)\CC\1</smiles> <smiles>CC(C)C1=C/C=C(C)\CC\C=C(C)\CC\C=C(C)\CC\1</smiles> is A diterpene that is cyclotetradeca-1,3,7,11-tetraene which is substituted by methyl groups at positions 1, 7, and 11, and by an isopropyl group at position 4 (the 1Z,3E,7E,11E isomer). It is a constituent of the essential oils from Pinus koraiensis and Pinus sibirica. It has the role of plant metabolite .  It is also related to or classified as diterpene  . It is also related to or classified as macrocycle  . It is also related to or classified as monocyclic hydrocarbon .


The molecule <smiles>C1=CC(=O)C2=C(C=CC3=C4C=CC(=O)C5=C(C=CC(=C45)C1C32)O)O</smiles> is a perylene that consists of dihydroxyperylene-3,9-dione bering hydroxy groups at positions 4 and 10. It is a member of perylenes and a diketone.


The molecule <smiles>C1=CC2=CON=C2C=C1</smiles> is a benzoxazole in which the benzene ring is fused to a 1,2-oxazole ring across positions 3 and 4. It is a member of 2,1-benzoxazoles and a mancude organic heterobicyclic parent.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A sulfated branched amino pentasaccharide consisting of D-glucose at the reducing end with an alpha-L-fucosyl-(1->4)-[3-O-sulfo-beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl moiety attached at the 4-position. It is also related to or classified as amino pentasaccharide .


The molecule <smiles>C[S@@](=O)C1=CC=CC=C1</smiles> is a (methylsulfinyl)benzene that has R configuration at the chiral sulfur. It is an enantiomer of a (S)-methyl phenyl sulfoxide.


The molecule <smiles>[NH3+][C@@H](C\C(C=O)=C\C=C(\O)C([O-])=O)C([O-])=O</smiles> <smiles>[NH3+][C@@H](C\C(C=O)=C\C=C(\O)C([O-])=O)C([O-])=O</smiles> is an alpha-amino-acid anion that is the conjugate base of 5-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde, having anionic carboxy gropus and a cationic amino group; major species at pH 7.3. It is also related to or classified as alpha-amino-acid anion .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC/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 an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of trans-2-hexacosenoyl-CoA. It is a monounsaturated fatty acyl-CoA(4-) and a 2,3-trans-enoyl CoA(4-). It is a conjugate base of a trans-2-hexacosenoyl-CoA.


The molecule <smiles>C(\CCCCCCCC(=O)OC(CCCCCCCC(=O)O)CCCCCCCCC)=C\CCCCCCCC</smiles> <smiles>C(\CCCCCCCC(=O)OC(CCCCCCCC(=O)O)CCCCCCCCC)=C\CCCCCCCC</smiles> is A fatty acid ester obtained by formal condensation of the carboxy group of oleic acid with the hydroxy group of 9-hydroxyoctadecanoic acid. Its functional parent is 9-hydroxyoctadecanoic acid . Its functional parent is oleic acid . It is a conjugate acid of 9-[(9Z)-octadecenoyloxy]octadecanoate .  It is also related to or classified as fatty acid ester  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>COC1=C(C=CC(=C1)C2=CC(=C(C=C2)[N+]3=NC(=NN3C4=CC=C(C=C4)[N+](=O)[O-])C5=CC=CC=C5)OC)[N+]6=NC(=NN6C7=CC=C(C=C7)[N+](=O)[O-])C8=CC=CC=C8.[Cl-].[Cl-]</smiles> is an organic chloride salt having nitro blue tetrazolium(2+) as the counterion. It contains a nitro blue tetrazolium(2+).


The molecule <smiles>CC(=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 tetraanion of methacrylyl-CoA arising from deprotonation of the phosphate and diphosphate functions; principal microspecies at pH 7.3. It is a conjugate base of a methacrylyl-CoA.


The molecule <smiles>OC(C(C(O)/C(=C/C(C(=O)CCCC(CC(=O)N)CC(O)=O)C)/C)C)C(OC)/C=C/CC/C=C/C(OC)=O</smiles> <smiles>OC(C(C(O)/C(=C/C(C(=O)CCCC(CC(=O)N)CC(O)=O)C)/C)C)C(OC)/C=C/CC/C=C/C(OC)=O</smiles> is (9E,15E,19E)-3-(2-Amino-2-oxoethyl)-11,13-dihydroxy-14,21-dimethoxy-8,10,12-trimethyl-7,21-dioxohenicosa-9,15,19-trienoic acid. It is also related to or classified as hydroxy fatty acid , polyunsaturated fatty acid .


The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)N[C@@H](CC2=CN=CN2)C(=O)O)N)O</smiles> is a dipeptide formed from L-tyrosine and L-histidine residues. It has a role as a metabolite. It derives from a L-tyrosine and a L-histidine.


The molecule <smiles>C(C(=O)[O-])P(=O)(O)[O-]</smiles> is a monocarboxylic acid anion that is the dianion of phosphonoacetic acid arising from deprotonation of the carboxylic acid and partial depronation of the phosphate. It is a conjugate base of a phosphonoacetic acid.


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O</smiles> is an octadecadienoic acid in which the two double bonds are at positions 9 and 12 and have Z (cis) stereochemistry. It has a role as a plant metabolite, a Daphnia galeata metabolite and an algal metabolite. It is an omega-6 fatty acid and an octadecadienoic acid. It is a conjugate acid of a linoleate.


The molecule <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H]([C@@H]1O)N(C)C</smiles> <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H]([C@@H]1O)N(C)C</smiles> is A dTDP-sugar having 3,6-dideoxy-3-dimethylamino-alpha-D-glucose (alpha-D-mycaminose) as the sugar component. Its functional parent is dTDP-D-glucose . It is a conjugate acid of dTDP-alpha-D-mycaminose(1-) . It is also related to or classified as dTDP-sugar  .


The molecule <smiles>OC(=O)c1cccc2ccccc12</smiles> <smiles>OC(=O)c1cccc2ccccc12</smiles> is A naphthoic acid carrying a carboxy group at position 1. It has the role of fungal xenobiotic metabolite . It has the role of bacterial xenobiotic metabolite . It is a conjugate acid of 1-naphthoate . It is also related to or classified as naphthoic acid .


The molecule <smiles>CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC(O1)O)O)C/C=C\\CCCC(=O)O)O</smiles> is a member of the class of thromboxanes B that is (5Z,13E)-thromboxa-5,13-dien-1-oic acid substituted by hydroxy groups at positions 9, 11 and 15. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a thromboxane B2(1-).


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)[O-]</smiles> is an unsaturated fatty acid anion that is the conjugate base of (8Z,11Z,14Z)-heptadecatrienoic acid, arising from deprotonation of the carboxy group. It is a long-chain fatty acid anion, a straight-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of an (8Z,11Z,14Z)-heptadecatrienoic acid.


The molecule <smiles>Oc1ccc(cc1)-c1cc(Cl)c(Cl)c(Cl)c1Cl</smiles> <smiles>Oc1ccc(cc1)-c1cc(Cl)c(Cl)c(Cl)c1Cl</smiles> is 2,3,4,5-Tetrachloro-4'-biphenylol.  It is also related to or classified as tetrachlorobenzene  . It is also related to or classified as biphenyls .


The molecule <smiles>[NH3+][C@H](Cc1c[nH]c[nH+]1)C(O)=O</smiles> <smiles>[NH3+][C@H](Cc1c[nH]c[nH+]1)C(O)=O</smiles> is the D-enantiomer of histidinium(2+). It has the role of Saccharomyces cerevisiae metabolite . It is a conjugate acid of D-histidinium(1+) . It is also related to or classified as histidinium(2+)  .


The molecule <smiles>C([C@H]([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion that is the dianion of sedoheptulose 7-phosphate arising from deprotonation of both OH groups from the phosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a sedoheptulose 7-phosphate.


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a polyunsaturated fatty acyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (11Z,14Z)-icosadienoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-), an (11Z)-Delta(11)-fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of an (11Z,14Z)-icosadienoyl-CoA.


The molecule <smiles>C(\CCCCCCCC(=O)OC(CCCCCCCC(=O)[O-])CCCCCCCCC)=C\CCCCCCCC</smiles> <smiles>C(\CCCCCCCC(=O)OC(CCCCCCCC(=O)[O-])CCCCCCCCC)=C\CCCCCCCC</smiles> is A monocarboxylic acid anion that is the conjugate base of 9-[(9Z)-octadecenoyloxy]octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 9-(acyloxy)-stearate(1-)  . It is also related to or classified as monocarboxylic acid anion  .


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


The molecule <smiles>OC1C(C2(C(C3C(C4C(=CC3)C(C(OC5OC(C(OC6OC(C(O)C(O)C6O)C)C(O)C5O)COC7OC(C(O)C(O)C7O)CO)CC4)(C)C)(C(=O)C2)C)(C1)C)C)C(O)(C(O)CCC(O)(C)C)C</smiles> <smiles>OC1C(C2(C(C3C(C4C(=CC3)C(C(OC5OC(C(OC6OC(C(O)C(O)C6O)C)C(O)C5O)COC7OC(C(O)C(O)C7O)CO)CC4)(C)C)(C(=O)C2)C)(C1)C)C)C(O)(C(O)CCC(O)(C)C)C</smiles> is (3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[rhamnosyl-(1->4)-[glucosyl-(1->6)]-glucoside].  It is also related to or classified as glycoside  . It is also related to or classified as cucurbitacin .


The molecule <smiles>CCCCCC1C(O1)C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCCO</smiles> is an N-(polyunsaturated fatty acyl)ethanolamine obtained by formal epoxidation across the 14,15-double bond of anandamide. It has a role as a human xenobiotic metabolite. It is a N-(long-chain-acyl)ethanolamine, a N-(polyunsaturated fatty acyl)ethanolamine, an endocannabinoid and an epoxide. It derives from an anandamide and a 14,15-EET.


The molecule <smiles>O1C(CCC2=C1C(=O)C=3C(C2=O)=CC=CC3)(C)C</smiles> <smiles>O1C(CCC2=C1C(=O)C=3C(C2=O)=CC=CC3)(C)C</smiles> is alpha-Lapachone. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CN1/C(=C/C2=CC=[N+](C3=CC=CC=C23)CCC[N+](CCC[N+](CCC[N+]4=CC=C(C5=CC=CC=C45)/C=C/6\\OC7=CC=CC=C7N6C)(C)C)(C)C)/OC8=CC=CC=C18</smiles> is the tetracation of YoYo-1 dye. It has a role as a fluorochrome. It is a cyanine dye, a quaternary ammonium ion, a benzoxazolium ion and a quinolinium ion.


The molecule <smiles>CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(/C(=N/NC(=O)CCCCCN6C(=O)C=CC6=O)/CO)O)N)O</smiles> <smiles>CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(/C(=N/NC(=O)CCCCCN6C(=O)C=CC6=O)/CO)O)N)O</smiles> is aldoxorubicin is a 6-maleimidocaproyl hydrazone derivative prodrug of the anthracycline antibiotic doxorubicin (DOXO-EMCH) with antineoplastic activity. Following intravenous administration, aldoxorubicin binds selectively to the cysteine-34 position of albumin via its maleimide moiety. Doxorubicin is released from the albumin carrier after cleavage of the acid-sensitive hydrazone linker within the acidic environment of tumors and, once located intracellularly, intercalates DNA, inhibits DNA synthesis, and induces apoptosis. Albumin tends to accumulate in solid tumors as a result of high metabolic turnover, rapid angiogenesis, hypervasculature, and impaired lymphatic drainage. Because of passive accumulation within tumors, this agent may improve the therapeutic effects of doxorubicin while minimizing systemic toxicity. (NCIt). It is also related to or classified as organic molecular entity .


The molecule <smiles>CC(C)CCCCCCCCCCCCCCC(=O)O</smiles> is a methyl-branched fatty acid that is heptadecanoic acid (margaric acid) substituted by a methyl group at position 16. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It derives from a heptadecanoic acid.


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


The molecule <smiles>C1CCN2[C@@H](CN(C1)C(=O)CC3=CC=CC=C3)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N</smiles> <smiles>C1CCN2[C@@H](CN(C1)C(=O)CC3=CC=CC=C3)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N</smiles> is 4-[4-[(8R,9R,10R)-10-(hydroxymethyl)-6-(1-oxo-2-phenylethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>OC12C(C(O)CC3C1CCC=4C3(CCC(OC5OC(C(O)C(O)C5OC6OC(C(O)C(O)C6O)CO)C)C4)C)(C(CC2)C=7C=CC(OC7)=O)C</smiles> <smiles>OC12C(C(O)CC3C1CCC=4C3(CCC(OC5OC(C(O)C(O)C5OC6OC(C(O)C(O)C6O)CO)C)C4)C)(C(CC2)C=7C=CC(OC7)=O)C</smiles> is Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside]. Its functional parent is bufanolide . It is also related to or classified as steroid lactone .


The molecule <smiles>C\C1=C/CC\C(C)=C\C2C(CC\C(C)=C\CC1)C2(C)C</smiles> <smiles>C\C1=C/CC\C(C)=C\C2C(CC\C(C)=C\CC1)C2(C)C</smiles> is A diterpene comprising bicyclo[12.1.0]pentadeca-2,6,10-triene having three methyl substituents located at the 3-, 7- and 11-positions as well as gem-dimethyl groups at the 15-position. It has the role of antifungal agent . It is also related to or classified as diterpene  .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)NC(=O)C)O)NC(=O)C)O)O</smiles> is an amino octasaccharide comprising two acetylated glucosamine residues and six alpha-L-rhamnose residues, one of which is at the reducing end.


The molecule <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@@H]1O</smiles> is A dTDP-sugar having 6-deoxy-alpha-D-allose as the sugar portion. It is a conjugate acid of dTDP-6-deoxy-alpha-D-allose(2-) . It is also related to or classified as dTDP-sugar  .


The molecule <smiles>O(C(CC)C1=CC(OC)=C(OC)C=C1)C(=O)/C(/COC(=O)/C(/C)=C/C)=C\C</smiles> <smiles>O(C(CC)C1=CC(OC)=C(OC)C=C1)C(=O)/C(/COC(=O)/C(/C)=C/C)=C\C</smiles> is 1-(3,4-dimethoxyphenyl)propyl (Z)-2-[[(E)-2-methylbut-2-enoyl]oxymethyl]but-2-enoate. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)C([O-])=O</smiles> <smiles>O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)C([O-])=O</smiles> is A carbohydrate acid anion arising from deprotonation of both carboxy groups of 2-(beta-D-glucopyranosyluronic acid)-D-glucuronic acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as carbohydrate acid anion .


The molecule <smiles>CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=[NH+]CC)C=C3O2)C)C4=CC=CC=C4C(=O)OCC</smiles> is a cationic fluorescent dye derived from 9-phenylxanthene. It has a role as a fluorochrome. It is a xanthene dye and an organic cation.


The molecule <smiles>CCC(=O)N1CC2(C1)[C@@H]([C@H](N2S(=O)(=O)C)CO)C3=CC=C(C=C3)C=CC</smiles> <smiles>CCC(=O)N1CC2(C1)[C@@H]([C@H](N2S(=O)(=O)C)CO)C3=CC=C(C=C3)C=CC</smiles> is LSM-41181. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1C[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2C1)CCCCN)CCCCN)CCCNC(=O)N)CC3=CC=C(C=C3)O)NC(=O)[C@H](CC4=CC5=CC=CC=C5C=C4)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C6=CC=C(C=C6)F)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)CCCNC(=O)N)CCCNC(=N)N)CC7=CC=C(C=C7)O</smiles> is a heterodetic cyclic peptide that has antineoplastic activity. It is a CXC chemokine receptor 4 (CXCR4) antagonist with an IC50 value of 0.8 nM and is currently under clinical investigation for the treatment of hematological malignancies, solid tumors, and stem cell mobilization. It was granted orphan drug designation by the FDA for the treatment of pancreatic cancer in 2019. It has a role as an apoptosis inducer, an antineoplastic agent and a C-X-C chemokine receptor type 4 antagonist.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCNS(=O)(=O)C1=CC(=C(C=C1)C2=C3C=C4CCC[N+]5=C4C(=C3OC6=C2C=C7CCCN8C7=C6CCC8)CCC5)S(=O)(=O)[O-])OC(=O)CCCCCCCCCCCCCCC</smiles> is an anionic fluorescent dye consisting of an organic heteroheptacyclic moiety conjugated to a phosphatidylethanolamine group via a sulphonamide bond. It has a role as a fluorochrome. It is an organic heteroheptacyclic compound, an organosulfonate oxoanion and a phosphatidylethanolamine.


The molecule <smiles>CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)C[C@H]5[C@@H]2O5)C6=CC=CC=C6N3)C(=O)OC</smiles> is an Aspidosperma alkaloid with molecular formula C21H24N2O3 found in the roots of Madagascar periwinkle (Catharanthus roseus, formerly known as Vinca rosea). It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, an organic heterohexacyclic compound, a methyl ester, an epoxide and an Aspidosperma alkaloid. It is a conjugate base of a lochnericine(1+).


The molecule <smiles>O1C(CC(=O)C2=C1C=C(O)C=C2)C3=CC=C(OC)C=C3</smiles> <smiles>O1C(CC(=O)C2=C1C=C(O)C=C2)C3=CC=C(OC)C=C3</smiles> is 4'-Methylliquiritigenin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@@H]1C[C@@H](O)[C@]2(O)[C@]3(COC3=O)[C@@](C)(O)[C@H]3C[C@@]12[C@@H](O)C(=O)O3</smiles> <smiles>C[C@@H]1C[C@@H](O)[C@]2(O)[C@]3(COC3=O)[C@@](C)(O)[C@H]3C[C@@]12[C@@H](O)C(=O)O3</smiles> is A sesquiterpene lactone with formula C15H20O8. It is a neurotoxic natural product found in plants of the family Illiciaceae. It has the role of phytogenic insecticide . It has the role of neurotoxin . It has the role of GABA antagonist . 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 secondary alcohol  . It is also related to or classified as tetrol , spiro compound , bridged compound , sesquiterpene lactone , organic heterotetracyclic 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 polyunsaturated fatty acid anion that is the conjugate base of 19-HEPE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, a polyunsaturated fatty acid anion, a long-chain fatty acid anion, an (omega-1)-hydroxy fatty acid anion and a HEPE(1-). It derives from an all-cis-5,8,11,14,17-icosapentaenoate. It is a conjugate base of a 19-HEPE.


The molecule <smiles>Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)c(-c3c(O)cc(O)c4c3oc(cc4=O)-c3ccc(O)cc3)c2o1</smiles> <smiles>Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)c(-c3c(O)cc(O)c4c3oc(cc4=O)-c3ccc(O)cc3)c2o1</smiles> is A biflavonoid that is obtained by oxidative coupling of two molecules of apigenin resulting in a bond between positions C-8 of the two chromene rings respectively. Isolated from Cupressus sempervirens and Juniperus occidentalis, it exhibits free radical scavenging and antielastase activities. It has the role of metabolite . It has the role of radical scavenger . It has the role of EC 3.4.21.37 (leukocyte elastase) inhibitor . It is also related to or classified as hydroxyflavone , ring assembly , biflavonoid .


The molecule <smiles>O[C@@H]1CCCC2=C(C(O)=CC(OC)=C2)C(O[C@H](CC=CC(=O)[C@H]1O)C)=O</smiles> <smiles>O[C@@H]1CCCC2=C(C(O)=CC(OC)=C2)C(O[C@H](CC=CC(=O)[C@H]1O)C)=O</smiles> is 2-Hydroxy-4-methoxy-6-[(4R,5S,7Z,10S)-4,5,10-trihydroxy-6-oxo-7-undecenyl]benzoic acid mu-lactone. It is also related to or classified as macrolide  . It is also related to or classified as resorcinols .


The molecule <smiles>C[C@]12CCC(=O)[C@H]([C@@H]1CCC2=O)CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)OP(=O)(O)O)O</smiles> is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid. It derives from a 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid.


The molecule <smiles>[H]N([H])[O]</smiles> <smiles>[H]N([H])[O]</smiles> is the parent compound of the aminoxyl group of radicals. It is also related to or classified as inorganic radical , reactive nitrogen species .


The molecule <smiles>CCCCCCCCCCCC(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O</smiles> is an O-acylcarnitine having 3-hydroxytetradecanoyl as the acyl substituent. It has a role as a metabolite. It is an ammonium betaine, a carboxylic ester and an O-(hydroxymyristoyl)carnitine. It derives from a carnitine.


The molecule <smiles>[O-]C(=O)c1cccc2ccccc12</smiles> <smiles>[O-]C(=O)c1cccc2ccccc12</smiles> is A naphthoate that is the conjugate base of 1-naphthoic acid. It has the role of fungal xenobiotic metabolite . It has the role of bacterial xenobiotic metabolite . It is also related to or classified as naphthoate  .


The molecule <smiles>CCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@H](CO)C(=O)O)O)O)O)O)O)O</smiles> is a glycoside consisting of D-glyceric acid having a 6-O-octanoyl-alpha-D-glucosyl-(1->6)-alpha-D-glucosyl residue attached at position 2 via a glycosidic linkage. It is a 3-hydroxy carboxylic acid, a disaccharide derivative, a glycoside and an O-acyl carbohydrate. It derives from a D-glyceric acid and an octanoic acid. It is a conjugate acid of a 2-O-[6-O-octanoyl-alpha-D-glucosyl-(1->6)-alpha-D-glucosyl]-D-glycerate.


The molecule <smiles>C(CCCCCCCCCCC(CC([O-])=O)=O)C(C)C</smiles> <smiles>C(CCCCCCCCCCC(CC([O-])=O)=O)C(C)C</smiles> is 3-oxoisoheptadecanoate(1-). It is also related to or classified as 3-oxo fatty acid anion  . It is also related to or classified as methyl-branched fatty acid anion .


The molecule <smiles>C[C@]1(CC[C@H]2[C@]([C@@]13[C@H](O3)C(=O)[O-])(C(=O)C[C@@H]4[C@@]25COC(=O)C[C@@H]5OC4(C)C)C)[C@H](C6=COC=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O</smiles> is the conjugate base of limonin 17-beta-D-glucoside arising from deprotonation of the carboxy group. It is a 5-oxo monocarboxylic acid anion, an epoxy monocarboxylic acid and a beta-D-glucoside. It is a conjugate base of a limonin 17-beta-D-glucoside.


The molecule <smiles>O1[C@@H](OCC2O[C@@H](OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)C(O)C(O)[C@@H]2O)C(OC(=O)C)[C@H](OC(=O)C)[C@@H]1COC(=O)C</smiles> <smiles>O1[C@@H](OCC2O[C@@H](OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)C(O)C(O)[C@@H]2O)C(OC(=O)C)[C@H](OC(=O)C)[C@@H]1COC(=O)C</smiles> is Kaempferol 3-[2''',3''',5'''-triacetyl-alpha-L-arabinofuranosyl-(1->6)-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C=CC(CC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O</smiles> is a hydroxy-alkenylglucosinolic acid in which a 3-hydroxybut-1-en-4-yl group is attached to the carbon of the oxime sulfate moiety. It is a hydroxy-alkenylglucosinolic acid and a secondary alcohol. It derives from a gluconapin. It is a conjugate acid of a xi-progoitrin(1-).


The molecule <smiles>CC(OC1=CC(\C=C2/SC(=S)N(CC(O)=O)C2=O)=CC=C1OCCC1=CC=CC=C1)C1=CC=CC=C1</smiles> <smiles>CC(OC1=CC(\C=C2/SC(=S)N(CC(O)=O)C2=O)=CC=C1OCCC1=CC=CC=C1)C1=CC=CC=C1</smiles> is A member of the class of thiazolidinones that is 2-sulfanylidene-1,3-thiazolidin-4-one in which the hydrogens at positions 3 and 5 are replaced by carboxymethyl and 3-(1-phenylethoxy)-4-(2-phenylethoxy)benzylidene groups, respectively. It is an inhibitor of protein mannosyl transferase 1 (PMT1) and blocks protein O-mannosylation. It has the role of EC 2.4.1.109 (dolichyl-phosphate-mannose-protein mannosyltransferase) inhibitor . It has the role of antifungal agent . It is also related to or classified as monocarboxylic acid , aromatic ether , thiazolidinone .


The molecule <smiles>O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C(OC(CC3=O)C4=CC=CC=C4)C(=C(OC)C2)OC)C</smiles> <smiles>O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C(OC(CC3=O)C4=CC=CC=C4)C(=C(OC)C2)OC)C</smiles> is 5-hydroxy-7,8-dimethoxyflavanone 5-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])[O-])CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O)C(=O)[O-])C(=O)[O-])OP(=O)([O-])[O-])OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> is (KDO)2-lipid IVA deprotonated at both phosphono groups and at the uronic acid carboxy groups. It is the major species at pH 7.3. It is a conjugate base of a (KDO)2-lipid IVA.


The molecule <smiles>CC[C@@H]1[C@@H](C)C2=Cc3c(C(C)=O)c(C)c4C=C5[C@@H](C)[C@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=[N+]5[Mg--]5(n34)n3c(=CC1=[N+]25)c(C)c1C(=O)[C@H](C(=O)OC)C6=c31</smiles> <smiles>CC[C@@H]1[C@@H](C)C2=Cc3c(C(C)=O)c(C)c4C=C5[C@@H](C)[C@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=[N+]5[Mg--]5(n34)n3c(=CC1=[N+]25)c(C)c1C(=O)[C@H](C(=O)OC)C6=c31</smiles> is bacteriochlorophyll a. It is a conjugate acid of bacteriochlorophyll a(1-) . It is also related to or classified as methyl ester  . It is also related to or classified as bacteriochlorophyll  .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)C(O)O[C@H](CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)C(O)O[C@H](CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A sulfated branched amino tetrasaccharide consisting of D-galactose at the reducing end with an alpha-L-fucosyl-(1->4)-[3-O-sulfo-beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position. It is also related to or classified as amino tetrasaccharide .


The molecule <smiles>C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C</smiles> is a deoxycortisol that is cortisol in which the hydroxy group at position 11 has been replaced by a hydrogen. It has a role as a mouse metabolite and a human metabolite. It is a glucocorticoid, a primary alpha-hydroxy ketone, a tertiary alpha-hydroxy ketone and a deoxycortisol.


The molecule <smiles>[O-]S(=O)(=O)Oc1ccc(Cc2nc3c(Cc4ccccc4)[nH]c(cn3c2=O)-c2ccc(OS([O-])(=O)=O)cc2)cc1</smiles> <smiles>[O-]S(=O)(=O)Oc1ccc(Cc2nc3c(Cc4ccccc4)[nH]c(cn3c2=O)-c2ccc(OS([O-])(=O)=O)cc2)cc1</smiles> is A doubly-charged organosulfate oxoanion arising from deprotonation of both sulfo groups of Watasenia luciferin; major species at pH 7.3. It is also related to or classified as aryl sulfate oxoanion  .


The molecule <smiles>CC1=CCC(C=C1)C(C)C</smiles> is one of a pair of phellandrene cyclic monoterpene double-bond isomers in which both double bonds are endocyclic (cf. alpha-phellandrene, where one of them is exocyclic). It has a role as a volatile oil component, a plant metabolite and an antimicrobial agent. It is a phellandrene and a cyclohexadiene.


The molecule <smiles>CCN1C[C@@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br</smiles> <smiles>CCN1C[C@@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br</smiles> is (6S,7R,8R)-7-(4-bromophenyl)-4-ethyl-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>COc1ccc(cc1O)-c1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2o1</smiles> <smiles>COc1ccc(cc1O)-c1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2o1</smiles> is A disaccharide derivative that consists of  diosmetin substituted by a 6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has the role of antioxidant . It has the role of anti-inflammatory agent . Its functional parent is diosmetin . It is also related to or classified as monomethoxyflavone  . It is also related to or classified as rutinoside  .  It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as dihydroxyflavanone , disaccharide derivative .


The molecule <smiles>C(O)(=O)[C@H]([C@H]([C@H](C[C@H](CCCCCCCCCCCCCCC)C)C)O)C</smiles> <smiles>C(O)(=O)[C@H]([C@H]([C@H](C[C@H](CCCCCCCCCCCCCCC)C)C)O)C</smiles> is Mycolipanolic acid (C24). It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>C[C@@H]1C(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@H](C(=O)N1)C)CCCCCC(=O)C3CO3</smiles> is a homodetic cyclic tetrapeptide made up from L-alanyl, D-alanyl, L-prolyl and 2-amino-8-oxo-9,10-epoxydecanoyl residues. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, a metabolite, a phytotoxin and an antineoplastic agent. It is a homodetic cyclic peptide and a tetrapeptide.


The molecule <smiles>O(C1C2(C(C3(C(C(C(O)CC3)(C)C)C1)C)CCC4(C2=CC(OC4C=5C=COC5)=O)C)C)C(=O)C</smiles> <smiles>O(C1C2(C(C3(C(C(C(O)CC3)(C)C)C1)C)CCC4(C2=CC(OC4C=5C=COC5)=O)C)C)C(=O)C</smiles> is [1-(Furan-3-yl)-8-hydroxy-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isochromen-5-yl] acetate. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C1=CC=C(C=C1)C2=C3C=CC=CC3=C(C4=CC=CC=C42)C5=CC=CC=C5</smiles> is a member of the class of anthracenes that is anthracene in which both of the hydrogens on the central ring are substituted by phenyl groups. It has a role as a fluorochrome and a photosensitizing agent.


The molecule <smiles>COC1=C(OC)C(=O)C(C\C=C(/C)CCC=C(C)C)=C(C)C1=O</smiles> <smiles>COC1=C(OC)C(=O)C(C\C=C(/C)CCC=C(C)C)=C(C)C1=O</smiles> is A compound composed of the 2,3-dimethoxy-5-methylbenzoquinone nucleus common to ubiquinones; and a side chain of two isoprenoid units. It is also related to or classified as ubiquinones  .


The molecule <smiles>Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]2O)c(=O)n1</smiles> <smiles>Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]2O)c(=O)n1</smiles> is A ribonucleoside triphosphate oxoanion arising from deprotonation of three of the four triphosphate OH groups of cytidine 5'-triphosphate; major species at pH 7.3. It is also related to or classified as ribonucleoside triphosphate oxoanion .


The molecule <smiles>[NH4+].[NH4+].[O-][Mo](=O)(=O)[O-]</smiles> is an ammonium salt composed of ammonium and molybdate ions in a 2:1 ratio. It has a role as a poison. It contains a molybdate.


The molecule <smiles>O1[C@@]23[C@@]4([C@@](CC1(O)CC4)(CC=C2[C@]56OCCN(C[C@@]5(C[C@H]3O)C(=CC6)[C@@H](O)C)C)[H])C</smiles> <smiles>O1[C@@]23[C@@]4([C@@](CC1(O)CC4)(CC=C2[C@]56OCCN(C[C@@]5(C[C@H]3O)C(=CC6)[C@@H](O)C)C)[H])C</smiles> is (1R,5R,6S,11S,12R,14R)-22-[(1S)-1-Hydroxyethyl]-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.15,9.01,14.02,11.06,11]tricosa-2,21-diene-9,12-diol.  It is also related to or classified as gitoxigenin  . It is also related to or classified as organonitrogen heterocyclic compound .


The molecule <smiles>C(O)(=O)[C@H]([C@H]([C@H](C[C@H](CCCCCCCCCCCCCCCCCC)C)C)O)C</smiles> <smiles>C(O)(=O)[C@H]([C@H]([C@H](C[C@H](CCCCCCCCCCCCCCCCCC)C)C)O)C</smiles> is Mycolipanolic acid (C27). It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=CC=C4</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=CC=C4</smiles> is N-[(3S,9S,10S)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-4-isoxazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)O</smiles> is a 1-acyl-sn-glycerol 3-phosphate in which the 1-acyl substituent is specified as decanoyl. It is a 1-acyl-sn-glycerol 3-phosphate and a decanoate ester. It is a conjugate acid of a 1-decanoyl-sn-glycero-3-phosphate(2-).


The molecule <smiles>CC(CCCCCCCCCC(CC([O-])=O)=O)C</smiles> <smiles>CC(CCCCCCCCCC(CC([O-])=O)=O)C</smiles> is 3-oxoisopentadecanoate(1-). It is also related to or classified as 3-oxo fatty acid anion  . It is also related to or classified as branched-chain fatty acid anion .


The molecule <smiles>CC1=CC[C@H](CC1=O)C(C)C</smiles> is a dihydrocarvone compound having the exocyclic isopropenyl double bond reduced and (R)-configuration. It has a role as an allergen.


The molecule <smiles>CC(C)(C)CC(=O)O</smiles> is a dimethylbutyric acid in which both methyl substituents are at C3; used as an intermediate in the synthesis of medicines and agricultural chemicals.


The molecule <smiles>[Cl-].C[NH+]1CCC(CC1)OC(c1ccccc1)c1ccccc1</smiles> <smiles>[Cl-].C[NH+]1CCC(CC1)OC(c1ccccc1)c1ccccc1</smiles> is the hydrochloride salt of diphenylpyraline. A sedating antihistamine, it is used as the hydrochloride for the symptomatic relief of allergic conditions including rhinitis and hay fever, and in pruritic skin disorders. It has the role of H1-receptor antagonist . It has the role of cholinergic antagonist . It is also related to or classified as hydrochloride .


The molecule <smiles>CC(C)CC/C=C(\\C)/[C@@H]1[C@H](CC[C@H]([C@H]1OC)OC(=O)/C=C/C2=CC=C(C=C2)OC)C=O</smiles> is an enoate ester obtained by formal condensation of the hydroxy function of (1R,2S,3S,4S)-4-formyl-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanol with the carboxy group of 4-methoxycinnamic acid. It has a role as an angiogenesis inhibitor. It is an enoate ester and an aldehyde. It derives from a fumagalone, a (1S,2S,3S)-3-methoxy-2-[(2E)-6-methylhept-2-en-2-yl]-4-oxocyclohexanecarbaldehyde and a 4-methoxycinnamic acid.


The molecule <smiles>[Cl-].CC1=C(CCOP(O)(=O)OP(O)(O)=O)SC=[N+]1CC1=C(N)N=C(C)N=C1</smiles> <smiles>[Cl-].CC1=C(CCOP(O)(=O)OP(O)(O)=O)SC=[N+]1CC1=C(N)N=C(C)N=C1</smiles> is an organic chloride salt of thiamine(1+) diphosphate. It is also related to or classified as vitamin B1 , organic chloride salt .


The molecule <smiles>[C@@]1([C@@H](C)CC[C@]2([C@@]1([H])CCC=C2C)C)(CCC(C=C)(OC)C)C</smiles> <smiles>[C@@]1([C@@H](C)CC[C@]2([C@@]1([H])CCC=C2C)C)(CCC(C=C)(OC)C)C</smiles> is A diterpenoid that is (+)-kolavelool in which the tertiary hydroxy hydrogen has been replaced by a methyl group. It has the role of bacterial metabolite . Its functional parent is (+)-kolavelool .  It is also related to or classified as diterpenoid  . It is also related to or classified as ether  . It is also related to or classified as octahydronaphthalenes .


The molecule <smiles>C1C(OC2=C(C(=C(C(=C2C1=O)O)C(/C=C/CCCC(=O)O)C3=CC=CC=C3)O)C(/C=C/CCCC(=O)O)C4=CC=CC=C4)C5=CC=CC=C5</smiles> is a dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and 6-carboxy-1-phenylhex-2-en-1-yl groups at positions 6 and 8 respectively. It has been isolated as a racemate from the bark of Cryptocarya chartacea and exhibits inhibitory activity against dengue virus NS5 polymerase. It has a role as a plant metabolite and an antiviral agent. It is a dihydroxyflavanone and a dicarboxylic acid.


The molecule <smiles>[O-]O[C]=O</smiles> <smiles>[O-]O[C]=O</smiles> is (dioxido)oxidocarbonate(.1-). It is also related to or classified as carbon oxoanion , organic radical anion .


The molecule <smiles>CC(=O)O.C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F</smiles> is an acetate salt obtained by combining flecainide with one molar equivalent of acetic acid. An antiarrhythmic agent used to prevent and treat tachyarrhythmia (abnormal fast rhythm of the heart). It has a role as an anti-arrhythmia drug. It contains a flecainide(1+).


The molecule <smiles>C1=CC=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2O)O)O</smiles> is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 2', 4' and 6' respectively. It has a role as a plant metabolite and an antifungal agent. It derives from a trans-chalcone.


The molecule <smiles>O[C@]12[C@@]([C@@]3([C@@](CC1)(CC4=C3NC5=C4C=C6C(=C5)C=7[C@](C6)(C(OC(C7)(C)C)(C)C)[H])[H])C)(CC[C@@]8(O[C@@H]([C@H](O)C=C28)C(C)=C)[H])C</smiles> <smiles>O[C@]12[C@@]([C@@]3([C@@](CC1)(CC4=C3NC5=C4C=C6C(=C5)C=7[C@](C6)(C(OC(C7)(C)C)(C)C)[H])[H])C)(CC[C@@]8(O[C@@H]([C@H](O)C=C28)C(C)=C)[H])C</smiles> is Janthitrem C. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C)OC</smiles> <smiles>C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C)OC</smiles> is LSM-41193. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>NCCC(=O)N[C@@H](CC1=CNC=N1)C(O)=O</smiles> <smiles>NCCC(=O)N[C@@H](CC1=CNC=N1)C(O)=O</smiles> is A dipeptide that is the N-(beta-alanyl) derivative of L-histidine. It has the role of geroprotector . It has the role of antioxidant . It has the role of antineoplastic agent . It has the role of anticonvulsant . It has the role of neuroprotective agent . It has the role of mouse metabolite . It has the role of human metabolite . It has the role of Daphnia magna metabolite . It is a conjugate acid of carnosinate . It is also related to or classified as dipeptide  .


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


The molecule <smiles>C/C=C/C=C/C=C/CC/C=C/C(=O)NCC(C)C</smiles> is an enamide obtained by the fromal condensation of 2-methylpropanamine with dodeca-2,6,8,10-tetraenoic acid (the 2E,6E,8E,10E stereoisomer). Isolated from Zanthoxylum piperitum, it exhibits inhibitory activity against acyl-CoA:cholesterol acyltransferase. It has a role as an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor and a plant metabolite. It is an enamide and a secondary carboxamide. It derives from a 2-methylpropanamine.


The molecule <smiles>C1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)[N+](=O)[O-])C(=O)O</smiles> is a member of the class of benzamides obtained by the formal condensation of the amino group of 4-nitroanthranilic acid with the carboxy group of benzoic acid. It is a nitrobenzoic acid and a member of benzamides. It derives from a 4-nitroanthranilic acid and a benzoic acid.


The molecule <smiles>C(CS)[C@@H](C(=O)[O-])N</smiles> is an L-alpha-amino acid anion that is the conjugate base of L-homocysteine, obtained by deprotonation of the carboxy group. It is a L-alpha-amino acid anion and a homocysteinate. It is a conjugate base of a L-homocysteine.


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


The molecule <smiles>O=C1CCCC(=O)O1</smiles> <smiles>O=C1CCCC(=O)O1</smiles> is A cyclic dicarboxylic anhydride that is oxane which carries oxo groups at positions 2 and 6. It is used as an intermediate in the production of pharmaceuticals, corrosion inhibitors, and polymers (E.g. epoxy polyesters). Its functional parent is glutaric acid . It is also related to or classified as cyclic dicarboxylic anhydride , oxanes .


The molecule <smiles>CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CO</smiles> <smiles>CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CO</smiles> is A geranylgeraniol in which all double bonds have Z- (cis-) geometry. It is also related to or classified as geranylgeraniol  .


The molecule <smiles>CCCCCCCCCCCCCCCCC[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 (R)-3-hydroxyicosanoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxyicosanoyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxyicosanoyl-CoA.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]2[C@H](O1)OP(=O)(O2)[O-])O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phsophate OH groups of alpha-D-ribose 1,2-cyclic phosphate 5-phosphate; major species at pH 7.3. It is a conjugate base of a 5-phospho-alpha-D-ribose cyclic-1,2-phosphate.


The molecule <smiles>O=C1N(CCCC1)C(=O)/C=C/C2=CC(OC)=C(OC)C(OC)=C2</smiles> <smiles>O=C1N(CCCC1)C(=O)/C=C/C2=CC(OC)=C(OC)C(OC)=C2</smiles> is 1-[(2E)-3-(3,4,5-Trimethoxyphenyl)prop-2-enoyl]piperidin-2-one. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>OC1C(C(O)=C(C1=O)C(=O)CC(C)C)CC=C(C)C</smiles> <smiles>OC1C(C(O)=C(C1=O)C(=O)CC(C)C)CC=C(C)C</smiles> is Humulinic acid A. It is also related to or classified as enol  . It is also related to or classified as enone  .


The molecule <smiles>C1C(=NC2=C(C=C(C=C2S1)CC(C(=O)O)N)O)C(=O)O</smiles> is a member of the class of benzothiazines that is 2H-1,4-benzothiazine-3-carboxylic acid bearing additional hydroxy and 2-amino-2-carboxyethyl substituents at positions 5 and 7 respectively. It has a role as a human metabolite. It is a benzothiazine, a dicarboxylic acid, a member of phenols and a non-proteinogenic alpha-amino acid.


The molecule <smiles>[H][C@]1(N[C@@H](C([O-])=O)C(C)(C)S1)[C@H](NC(=O)CC1=CC=CC=C1)C(=O)NCCCC</smiles> <smiles>[H][C@]1(N[C@@H](C([O-])=O)C(C)(C)S1)[C@H](NC(=O)CC1=CC=CC=C1)C(=O)NCCCC</smiles> is A penicillinate anion formed by loss of a proton from the carboxy function of benzylpenicilloyl-butylamine. It is also related to or classified as penicillinate anion  .


The molecule <smiles>CC[C@]1(CC(=O)C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O</smiles> is a carboxylic ester that is the methyl ester of (1R,2R)-2-ethyl-2,5,7-trihydroxy-4,6,11-trioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylic acid. It has a role as a bacterial metabolite. It is a polyphenol, a tertiary alcohol, a tetracenomycin, a carbopolycyclic compound, a member of tetracenequinones, a methyl ester and a member of p-quinones. It is a conjugate acid of an aklaviketone(1-).


The molecule <smiles>CCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO</smiles> <smiles>CCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO</smiles> is A sphingoid that is the C17 analogue of sphingosine.  It is also related to or classified as sphingoid  . It is also related to or classified as aminodiol .


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


The molecule <smiles>C(CC(=O)O)C(C=O)C(=O)O</smiles> is the 2-formyl derivative of glutaric acid. It is a dicarboxylic acid and an aldehyde. It derives from a glutaric acid. It is a conjugate acid of a 2-formylglutarate(2-).


The molecule <smiles>O1C([C@@H](O)[C@H](OC(=O)/C=C\C2=CC=C(O)C=C2)C(O)[C@@H]1OC=3C=C4OC(=CC(=O)C4=C(O)C3)C5=CC(OC)=C(O)C=C5)CO</smiles> <smiles>O1C([C@@H](O)[C@H](OC(=O)/C=C\C2=CC=C(O)C=C2)C(O)[C@@H]1OC=3C=C4OC(=CC(=O)C4=C(O)C3)C5=CC(OC)=C(O)C=C5)CO</smiles> is Chrysoeriol 7-(3''-Z-p-coumaroylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C([C@@H]1[C@H]([C@H]([C@@H](O1)N2C3=C(C(=O)NC(=O)N3)NC2=O)O)O)OP(=O)(O)O</smiles> is a purine ribonucleoside 5'-monophosphate consisting of 5'-xanthylic acid having an oxo group at the 8-position. It derives from a 5'-xanthylic acid.


The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O)O[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)OP(=O)(O)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a lipid A derivative, comprising lipid A glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues and having a diphosphate in place of the phosphate group at position 1 It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It derives from a lipid A (E. coli). It is a conjugate acid of a (Kdo)2-lipid A 1-diphosphate(7-) (E. coli).


The molecule <smiles>COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2C(=O)c3cc(C)c(O)c(OC)c3C(=O)c2c1O</smiles> <smiles>COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2C(=O)c3cc(C)c(O)c(OC)c3C(=O)c2c1O</smiles> is aurantio-obtusin beta-D-glucoside. Its functional parent is aurantio-obtusin . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as dihydroxyanthraquinone  .


The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO)O)O)OP(=O)(O)OCCN)O)O)O)C(=O)O)OC[C@@H]5[C@H]([C@@H]([C@H]([C@H](O5)OP(=O)(O)OP(=O)(O)OCCN)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a lipid A derivative that consists of a linear trisaccharide phosphate comprising an L-glycero-alpha-D-manno-heptose residue phosphoethanolamine-substituted on O-3, another L-glycero-alpha-D-manno-heptose residue and a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) in a (1->3), (1->5) sequence, with the Kdo residue at the reducing end connected via an alpha(2->6) linkage to a de-O-acylated lipid A. Corresponds to the de-O-acylated lipid A conjugate of the icsA mutant of the core oligosaccharide of Neisseria meningitidis. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester.


The molecule <smiles>CCCc1nc(C)c2n1[nH]c(nc2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC)CC1</smiles> <smiles>CCCc1nc(C)c2n1[nH]c(nc2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC)CC1</smiles> is the sulfonamide resulting from formal condensation of the sulfo group of 4-ethoxy-3-(5-methyl-7-propylimidazo[5,1-f][1,2,4]triazin-4(1H)-one-2-yl)benzenesulfonic acid and the secondary amino group of 4-ethylpiperazine. It has the role of vasodilator agent . It has the role of EC 3.1.4.* (phosphoric diester hydrolase) inhibitor . It is also related to or classified as N-alkylpiperazine , imidazotriazine , N-sulfonylpiperazine .


The molecule <smiles>C(CCCCCCCCC)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]</smiles> <smiles>C(CCCCCCCCC)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]</smiles> is A sphingomyelin 39:1 obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of heptadecasphingosine-1-phosphocholine. It has the role of Papio hamadryas metabolite . Its functional parent is docosanoic acid . Its functional parent is C17 sphingosine . It is also related to or classified as sphingomyelin 39:1  .


The molecule <smiles>Clc1ccc(-c2ccccc2)c(Cl)c1Cl</smiles> <smiles>Clc1ccc(-c2ccccc2)c(Cl)c1Cl</smiles> is A trichlorobiphenyl that is biphenyl in which the hydrogens at positions 2, 3, and 4 on one of the benzene rings are replaced by chlorines. It is also related to or classified as trichlorobenzene  . It is also related to or classified as trichlorobiphenyl .


The molecule <smiles>Nc1ccc(cc1)S(=O)(=O)c1ccc(N)cc1</smiles> <smiles>Nc1ccc(cc1)S(=O)(=O)c1ccc(N)cc1</smiles> is A  sulfone that is diphenylsulfone in which the hydrogen atom at the 4 position of each of the phenyl groups is substituted by an amino group. It is active against a wide  range of bacteria, but is mainly employed for its actions against Mycobacterium leprae, being used as part of multidrug regimens in the treatment of all forms of leprosy. It has the role of antiinfective agent . It has the role of anti-inflammatory drug . It has the role of leprostatic drug . It has the role of antimalarial . Its functional parent is diphenyl sulfone . It is also related to or classified as sulfone  . It is also related to or classified as substituted aniline .


The molecule <smiles>C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is an organosulfonate oxoanion that is the conjugate base of taurodeoxycholic acid. It has a role as a human metabolite. It is a conjugate base of a taurodeoxycholic acid.


The molecule <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(OC4OC(C(O)C(O)C4O)CO)C3)C5=CC(O)=C(O)C=C5)CO)C6OC(C(O)C(O)C6OC(=O)/C=C/C7=CC(O)=C(O)C=C7)CO</smiles> <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(OC4OC(C(O)C(O)C4O)CO)C3)C5=CC(O)=C(O)C=C5)CO)C6OC(C(O)C(O)C6OC(=O)/C=C/C7=CC(O)=C(O)C=C7)CO</smiles> is Quercetin 3-(2-caffeoylsophoroside) 7-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C(CC(=O)N)C(=O)C(=O)O</smiles> is a 2-oxo monocarboxylic acid. It derives from a glutaramic acid. It is a conjugate acid of a 2-oxoglutaramate.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 9Z-octadecenoyl (oleoyl) respectively; major species at pH 7.3. It is a conjugate base of a 1-hexadecanoyl-2-[(9Z)-octadec-9-enoyl]-sn-glycero-3-phospho-(1'-sn-glycerol).


The molecule <smiles>OC(=O)COC(CC(O)=O)C(O)=O</smiles> <smiles>OC(=O)COC(CC(O)=O)C(O)=O</smiles> is the carboxymethoxy derivative of succinic acid. Its functional parent is succinic acid . It is a conjugate acid of 2-(carboxylatomethoxy)succinate(3-) . It is also related to or classified as tricarboxylic acid .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F</smiles> is 1-[[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .