The molecule <smiles>N1C(SC[C@H]1C(=O)O)=S</smiles> <smiles>N1C(SC[C@H]1C(=O)O)=S</smiles> is A thiazolidinemonocarboxylic acid that is 2-thioxo-1,3-thiazolidine with the carboxy group located at position 4 (the R-enantiomer). It has the role of Arabidopsis thaliana metabolite . It has the role of mouse metabolite . It has the role of xenobiotic metabolite . It is also related to or classified as thiazolidinemonocarboxylic acid .


The molecule <smiles>C1=CC(=C2C(=C1O)CC(=CCCC(=CC2)CO)C)O</smiles> <smiles>C1=CC(=C2C(=C1O)CC(=CCCC(=CC2)CO)C)O</smiles> is hydroxywigandol. Its functional parent is wigandol . It is also related to or classified as hydroquinones  .


The molecule <smiles>C(CC(=O)O)C(CC(=O)O)N</smiles> is an amino dicarboxylic acid that is adipic acid in which one of the hydrogens at position 3 is replaced by an amino group. It is a beta-amino acid, an amino dicarboxylic acid and a gamma-amino acid. It derives from an adipic acid.


The molecule <smiles>CC1=CC[C@H]([C@]([C@H]1CC[C@H]2C(=C)CC[C@@H]3[C@@]2(CC[C@@H](C3(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)NC(=O)C)C)(C)CCC(=O)O)C(=C)C</smiles> is a triterpene glycoside isolated from the fruit peels of Lansium domesticum and has been shown to exhibit inhibitory activity against leukotriene. It has a role as a leukotriene antagonist and a plant metabolite. It is a triterpenoid saponin, a N-acetyl-D-glucosaminide and a monocarboxylic acid.


The molecule <smiles>C(=C\[C@H](C/C=C\CC)O)\C=C\C=C\[C@@H](C/C=C\CCCCCC(=O)O)O</smiles> <smiles>C(=C\[C@H](C/C=C\CC)O)\C=C\C=C\[C@@H](C/C=C\CCCCCC(=O)O)O</smiles> is A dihydroxydocosapentaenoic acid (DiHDPE) that is (7Z,11E,13E,15Z,19Z)-docosapentaenoic acid in which the hydrogens at the 10 pro-R and 17 pro-S positions have been replaced by hydroxy groups. It is an intermediate of specialized proresolving mediators. It has the role of specialised pro-resolving mediator . It has the role of human xenobiotic metabolite . It is a conjugate acid of (10R,17S)-dihydroxy-(7Z,11E,13E,15Z,19Z)-docosapentaenoate . It is also related to or classified as protectin , DiHDPE .


The molecule <smiles>CCC(=O)N1[C@H]([C@H](C12CN(C2)C(=O)C3=CC4=C(C=C3)OCO4)C5=CC=CC=C5)CO</smiles> <smiles>CCC(=O)N1[C@H]([C@H](C12CN(C2)C(=O)C3=CC4=C(C=C3)OCO4)C5=CC=CC=C5)CO</smiles> is 1-[(2R,3R)-6-[1,3-benzodioxol-5-yl(oxo)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-1-propanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCC1(C(C)C1(Cl)Cl)C(=O)NC(C)c1ccc(Cl)cc1</smiles> <smiles>CCC1(C(C)C1(Cl)Cl)C(=O)NC(C)c1ccc(Cl)cc1</smiles> is A cyclopropylcarboxamide obtained by formal condensation of the carboxy group of 2,2-dichloro-1-ethyl-3-methylcyclopropanecarboxylic acid with the amino group of 1-(4-chlorophenyl)ethylamine. A rice fungicide with specific action against Pyricularia oryzae. It is not highly toxic to mammals but shows a moderate level of toxicity to birds, fish and earthworms. It has the role of xenobiotic . It has the role of melanin synthesis inhibitor . It has the role of EC 4.2.1.94 (scytalone dehydratase) inhibitor . It has the role of antifungal agrochemical . It is also related to or classified as cyclopropylcarboxamide  . It is also related to or classified as amide fungicide , monochlorobenzenes .


The molecule <smiles>C([O-])(=O)CCCCCCCCCC(C(OCC(O)CO)=O)CCCCCC</smiles> <smiles>C([O-])(=O)CCCCCCCCCC(C(OCC(O)CO)=O)CCCCCC</smiles> is caprylic/capric triglyceride is a natural coconut and palm kernel oil derived mixture ofglycerin triester with caprylic and capric acids, which can be used as an alternative to mineral and vegetable oils. It is a mixed ester composed of caprylic and capric fatty acids attached to a glycerin backbone. It is also related to or classified as organic molecular entity .


The molecule <smiles>N[C@H](Cc1ccc([OH+])cc1)C(O)=O</smiles> <smiles>N[C@H](Cc1ccc([OH+])cc1)C(O)=O</smiles> is D-tyrosinyl radical cation. Its functional parent is D-tyrosine . It is a conjugate acid of D-tyrosinyl radical . It is also related to or classified as tyrosinyl radical cation  .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C=C\\C=C\\C[C@@H]1[C@H](O1)CCC(=O)O</smiles> is a leukotriene whose structure comprises leukotriene A4 having a (4R,5R)-epoxy group. It is a leukotriene, an epoxy fatty acid and a polyunsaturated fatty acid. It derives from a leukotriene A4.


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)C2=C3C(=C(C(=C2O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O</smiles> is a flavone C-glycoside that is flavone substituted by hydroxy groups at positions 5, 7 and 4', a beta-D-glucopyranosyl residue at position 6 and a 6-deoxy-alpha-L-mannopyranosyl residue at position 8. It has a role as a plant metabolite and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a flavone C-glycoside and a trihydroxyflavone. It derives from a flavone.


The molecule <smiles>O1C23C4C5(C(C2C(C1=O)(C=CC3)C(O)=O)C(O)=O)CC(O)(CC4)C(C5)=C</smiles> <smiles>O1C23C4C5(C(C2C(C1=O)(C=CC3)C(O)=O)C(O)=O)CC(O)(CC4)C(C5)=C</smiles> is Gibberellin A59. It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .


The molecule <smiles>S([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)C(=NOS(O)(=O)=O)CCCCCCS(C)=O</smiles> <smiles>S([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)C(=NOS(O)(=O)=O)CCCCCCS(C)=O</smiles> is an omega-[(methylsulfiny)alkyl]glucosinolic acid in which the omega-(methylsulfinyl)alkyl group is specified as 6-(methylsulfinyl)hexyl. It has the role of Arabidopsis thaliana metabolite . It is also related to or classified as omega-[(methylsulfinyl)alkyl]glucosinolic acid .


The molecule <smiles>C(\CC=CC=CC=C[C@@H]([C@@H](C/C=C\CC)O)SC[C@H](N)C(O)=O)=C\C/C=C\CCC(O)=O</smiles> <smiles>C(\CC=CC=CC=C[C@@H]([C@@H](C/C=C\CC)O)SC[C@H](N)C(O)=O)=C\C/C=C\CCC(O)=O</smiles> is A docosanoid that is 17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid in which a glycinyl group is attached at position 16S via a sulfide linkage. An intermediate of specialised proresolving mediators. It has the role of specialised pro-resolving mediator . It has the role of human xenobiotic metabolite . It is a conjugate acid of 16(S)-cystein-S-yl,17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoate(1-) .  It is also related to or classified as organic sulfide  . It is also related to or classified as secondary alcohol  .  It is also related to or classified as S-substituted L-cysteine  . It is also related to or classified as docosanoid , dicarboxylic acid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 25 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.


The molecule <smiles>C1C([C@@]2([C@@](CC1)(CCC3=C(CC[C@](C3(C)C)(C2)[H])C)C)[H])=C</smiles> <smiles>C1C([C@@]2([C@@](CC1)(CCC3=C(CC[C@](C3(C)C)(C2)[H])C)C)[H])=C</smiles> is A diterpene consisting of taxane having two C=C double bonds at the 4(20)- and 11(12)-positions. It is also related to or classified as diterpene  .


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


The molecule <smiles>OI(O)([O-])([O-])([O-])=O</smiles> <smiles>OI(O)([O-])([O-])([O-])=O</smiles> is A trivalent inorganic anion obtained by removal of three protons from orthoperiodic acid. It is a conjugate acid of orthoperiodate(4-) . It is also related to or classified as orthoperiodate ion , trivalent inorganic anion .


The molecule <smiles>O=C(NC1=C(OC)C=C(O)C(=C1)[C@H](/C=C(/C=C\C)\CO)/C=C/[C@H](O)C)C</smiles> <smiles>O=C(NC1=C(OC)C=C(O)C(=C1)[C@H](/C=C(/C=C\C)\CO)/C=C/[C@H](O)C)C</smiles> is Penicilquei D. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>NC(=O)c1ncn(n1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> <smiles>NC(=O)c1ncn(n1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is A 1-ribosyltriazole that is the 1-ribofuranosyl derivative of 1,2,4-triazole-3-carboxamide. A synthetic guanosine analogue, it is an inhibitor of HCV polymerase and possesses a broad spectrum of activity against DNA and RNA viruses. It has the role of anticoronaviral agent . It has the role of antiviral agent . It has the role of antimetabolite . It has the role of antiinfective agent . It has the role of EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor . Its functional parent is 1,2,4-triazole-3-carboxamide . It is also related to or classified as primary carboxamide  . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as aromatic amide , 1-ribosyltriazole .


The molecule <smiles>O1C2=C([C@H](C=3C=4O[C@@H]([C@H](O)[C@H](C4C(O)=CC3O)C=5C=6O[C@@H]([C@@H](O)CC6C(O)=CC5O)C7=CC(O)=C(O)C=C7)C8=CC(O)=C(O)C=C8)[C@@H](O)[C@H]1C9=CC(O)=C(O)C=C9)C(O)=CC(O)=C2[C@H]%10C%11=C(O[C@@H]([C@@H]%10O)C%12=CC(O)=C(O)C=C%12)C=C(O)C=C%11O</smiles> <smiles>O1C2=C([C@H](C=3C=4O[C@@H]([C@H](O)[C@H](C4C(O)=CC3O)C=5C=6O[C@@H]([C@@H](O)CC6C(O)=CC5O)C7=CC(O)=C(O)C=C7)C8=CC(O)=C(O)C=C8)[C@@H](O)[C@H]1C9=CC(O)=C(O)C=C9)C(O)=CC(O)=C2[C@H]%10C%11=C(O[C@@H]([C@@H]%10O)C%12=CC(O)=C(O)C=C%12)C=C(O)C=C%11O</smiles> is a class of condensed tannins in the sub-class procyanidins contained in the seeds of Areca catechu also called betel nut. The arecatannin-type natural products from Ceylonese cassia bark and Areca seed are examples polyphenols by both current definitions, and fit the distinct definition of a polymeric phenol as well. It is also related to or classified as procyanidin  .


The molecule <smiles>O1C(CCC2=C1C(OC)=C(OC)C=C2)C3=CC(OC)=C(OC)C(OC)=C3</smiles> <smiles>O1C(CCC2=C1C(OC)=C(OC)C=C2)C3=CC(OC)=C(OC)C(OC)=C3</smiles> is 3',4',5',7,8-Pentamethoxyflavan. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C1CC(=O)CC1C(=O)O</smiles> is an alicyclic ketone that is oxocyclopentanone substituted at position 3 by a carboxy group. It is a 4-oxo monocarboxylic acid and an alicyclic ketone. It is a conjugate acid of a 3-oxocyclopentanecarboxylate.


The molecule <smiles>CCC/C(=C/C([O-])=O)/C</smiles> <smiles>CCC/C(=C/C([O-])=O)/C</smiles> is A monounsaturated fatty acid anion resulting from the deprotonation of the carboxy group of (2E)-3-methylhex-2-enoic acid. It is also related to or classified as short-chain fatty acid anion  . It is also related to or classified as monounsaturated fatty acid anion  .


The molecule <smiles>S([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)C(=NO)CC=C</smiles> <smiles>S([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)C(=NO)CC=C</smiles> is A desulfoglucosinolic acid resulting from the formal condensation of the thiol group of N-hydroxybut-3-enethioamide with beta-D-glucopyranose. It has the role of Arabidopsis thaliana metabolite . It is also related to or classified as desulfoglucosinolic acid  .


The molecule <smiles>CC1=CN(CCN2CCN(CC2)C2=CC=CC=C2C2=CC(=CC(=C2)C#N)C(=O)NCCCN2CCCC2)C2=CC=CC=C12</smiles> <smiles>CC1=CN(CCN2CCN(CC2)C2=CC=CC=C2C2=CC(=CC(=C2)C#N)C(=O)NCCCN2CCCC2)C2=CC=CC=C12</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of 5-cyano-2'-{4-[2-(3-methyl-1H-indol-1-yl)ethyl]piperazin-1-yl}[biphenyl]-3-carboxylic acid with the amino group of 3-(pyrrolidin-1-yl)propan-1-amine. It is a potent and selective inhibitor of SMYD2 and inhibits the ability of SMYD2 to methylate p53. It serves as a valuable chemical probe to aid in the dissection of SMYD2 function in cancer and other biological processes. It has the role of EC 2.1.1.354 ([histone H3]-lysine(4) N-trimethyltransferase) inhibitor . It is also related to or classified as secondary carboxamide  . It is also related to or classified as nitrile  .  It is also related to or classified as methylindole  . It is also related to or classified as benzamides , N-alkylpyrrolidine , N-alkylpiperazine , N-arylpiperazine .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]2O[C@@H]3[C@H](O[C@@H]([C@H]3O)OC[C@@H]4[C@H]([C@@H]([C@H](O4)OC[C@@H]5[C@H]([C@@H]([C@H](O5)OC[C@@H]6[C@H]([C@@H]([C@H](O6)OC[C@@H]7[C@H]([C@@H]([C@H](O7)OC[C@@H]8[C@H]([C@@H](C(O8)O)O)O)O)O)O)O)O)O)O)O)CO)CO)O)O)O)O</smiles> is an octasaccharide composed of eight arabinofuranose residues in a beta(1->2), alpha(1->3), alpha(1->5), alpha(1->5), alpha(1->5), alpha(1->5) and alpha(1->5) linear sequence.


The molecule <smiles>C(\CC=CC=CC=C[C@@H]([C@@H](C/C=C\CC)O)SC[C@H](N)C(=O)NCC(=O)O)=C\C/C=C\CCC(O)=O</smiles> <smiles>C(\CC=CC=CC=C[C@@H]([C@@H](C/C=C\CC)O)SC[C@H](N)C(=O)NCC(=O)O)=C\C/C=C\CCC(O)=O</smiles> is A docosanoid that is 17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid in which a cysteinylglycinyl group is attached at position 16S via a sulfide linkage. An intermediate of specialized proresolving mediators. It has the role of specialised pro-resolving mediator . It has the role of human xenobiotic metabolite . It is a conjugate acid of 16(S)-glycinylcystein-S-yl-17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoate(1-) .  It is also related to or classified as organic sulfide  . It is also related to or classified as secondary alcohol  .  It is also related to or classified as dipeptide  . It is also related to or classified as docosanoid , dicarboxylic acid .


The molecule <smiles>O=C(O)C1=C(O)C=CC=C1CCCCCCCCCCCC(=O)CCC</smiles> <smiles>O=C(O)C1=C(O)C=CC=C1CCCCCCCCCCCC(=O)CCC</smiles> is 2-hydroxy-6-(12-oxopentadecyl)benzoic acid. Its functional parent is salicylic acid . It is also related to or classified as hydroxybenzoic acid .


The molecule <smiles>O1C2=C(C(=O)C=C1C3=CC(OC)=C(OC)C=C3)C(O)=CC(OC)=C2OC</smiles> <smiles>O1C2=C(C(=O)C=C1C3=CC(OC)=C(OC)C=C3)C(O)=CC(OC)=C2OC</smiles> is 5-Hydroxy-3',4',7,8-tetramethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>O=C(OC)/C(/C#N)=C/N(C)C</smiles> <smiles>O=C(OC)/C(/C#N)=C/N(C)C</smiles> is Methyl 2-cyano-3-(dimethylamino)acrylate. It is also related to or classified as enamine  . It is also related to or classified as enone  .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)[O-])[NH3+])O)O)N</smiles> is zwitterionic form of S-adenosyl-L-homocysteine arising from migration of a proton from the carboxy group to the alpha-amino group; major species at pH 7.3. It is a tautomer of a S-adenosyl-L-homocysteine.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. It derives from an arachidonic acid and an octadecanoic acid. It is a conjugate acid of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-biphosphate(5-).


The molecule <smiles>CCC/C(=C/C(N[C@H](C([O-])=O)CCC(N)=O)=O)/C</smiles> <smiles>CCC/C(=C/C(N[C@H](C([O-])=O)CCC(N)=O)=O)/C</smiles> is an N(2)-acyl-L-glutaminate resulting from the deprotonation of the carboxy group of N(2)-[(2E)-3-methylhex-2-enoyl]-L-glutamine. The major species at pH 7.3. It is also related to or classified as N-(fatty acyl)-L-glutamine(1-)  . It is also related to or classified as N(2)-acyl-L-glutaminate  .


The molecule <smiles>S([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)C(=NO)CCC=2C=CC=CC2</smiles> <smiles>S([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)C(=NO)CCC=2C=CC=CC2</smiles> is A desulfoglucosinolic acid resulting from the formal condensation of the thiol group of N-hydroxy-3-phenylpropanethioamide with beta-D-glucopyranose. It has the role of Arabidopsis thaliana metabolite . It is also related to or classified as desulfoglucosinolic acid  .


The molecule <smiles>NC(Cc1ccc([O])cc1)C(O)=O</smiles> <smiles>NC(Cc1ccc([O])cc1)C(O)=O</smiles> is tyrosinyl radical. Its functional parent is tyrosine . It is also related to or classified as alpha-amino-acid radical .


The molecule <smiles>C1=CC(=CN=C1)C(=O)OC2=C3C(=C(C=C2)Cl)C=CC=N3</smiles> <smiles>C1=CC(=CN=C1)C(=O)OC2=C3C(=C(C=C2)Cl)C=CC=N3</smiles> is 3-pyridinecarboxylic acid (5-chloro-8-quinolinyl) ester.  It is also related to or classified as organochlorine compound  . It is also related to or classified as quinolines .


The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](C[C@H](C3=C)O)O)C)[C@H]4CC[C@H](O4)C(C)(C)O</smiles> is a hydroxycalciol that is a synthetic analogue of vitamin D3 which contains an oxolane ring and exhibits weak vitamin D receptor agonist activity It has a role as a vitamin D receptor agonist. It is a member of oxolanes, a hydroxycalciol and a member of D3 vitamins.


The molecule <smiles>C[C@@H](O[C@H]([C@@H](N)C=O)[C@H](O)[C@H](O)CO)C(O)=O</smiles> <smiles>C[C@@H](O[C@H]([C@@H](N)C=O)[C@H](O)[C@H](O)CO)C(O)=O</smiles> is aldehydo-muramic acid. Its functional parent is aldehydo-D-glucosamine . It is also related to or classified as muramic acid  .


The molecule <smiles>C(\CC=CC=CC=C[C@@H]([C@@H](C/C=C\CC)O)SC[C@H](NC(CC[C@H](N)C(=O)O)=O)C(=O)NCC(=O)O)=C\C/C=C\CCC(O)=O</smiles> <smiles>C(\CC=CC=CC=C[C@@H]([C@@H](C/C=C\CC)O)SC[C@H](NC(CC[C@H](N)C(=O)O)=O)C(=O)NCC(=O)O)=C\C/C=C\CCC(O)=O</smiles> is A docosanoid that is 17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid in which a glutathionyl group is attached at position 16S via a sulfide linkage. An intermediate of specialised proresolving mediators. It has the role of specialised pro-resolving mediator . It has the role of human xenobiotic metabolite . It is a conjugate acid of 16(S)-glutathionyl-17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoate(2-) .  It is also related to or classified as organic sulfide  .   It is also related to or classified as secondary alcohol  . It is also related to or classified as docosanoid , glutathione conjugate , tricarboxylic acid .


The molecule <smiles>O=C(NC1=C(OC)C=C(O)C(=C1)[C@@H](/C=C(/C=C\C)\CO)/C=C/[C@H](O)C)C</smiles> <smiles>O=C(NC1=C(OC)C=C(O)C(=C1)[C@@H](/C=C(/C=C\C)\CO)/C=C/[C@H](O)C)C</smiles> is Penicilquei C. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


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


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


The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H]([C@@]4(C)CO)O)C)C</smiles> is a 3beta-sterol that is 5alpha-cholest-8-en-3beta-ol carrying hydroxymethyl and methyl substituents at position 4. It has a role as a human metabolite. It is a cholestanoid and a 3beta-sterol.


The molecule <smiles>CCCC(CC(N[C@H](C([O-])=O)CCC(N)=O)=O)(C)O</smiles> <smiles>CCCC(CC(N[C@H](C([O-])=O)CCC(N)=O)=O)(C)O</smiles> is an N(2)-acyl-L-glutaminate resulting from the deprotonation of the carboxy group of N(2)-(3-hydroxy-3-methylhexanoyl)-L-glutamine. The major species at pH 7.3. It is also related to or classified as N-(fatty acyl)-L-glutamine(1-)  . It is also related to or classified as N(2)-acyl-L-glutaminate  .


The molecule <smiles>S([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)C(=NO)CCC=C</smiles> <smiles>S([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)C(=NO)CCC=C</smiles> is A desulfoglucosinolic acid resulting from the formal condensation of the thiol group of N-hydroxypent-4-enethioamide with beta-D-glucopyranose. It has the role of Arabidopsis thaliana metabolite . It is also related to or classified as desulfoglucosinolic acid  .


The molecule <smiles>OC1=CC=C(C2=NC3=CC=CC=C3C(OC4CCCC4)=C2)C=C1O</smiles> <smiles>OC1=CC=C(C2=NC3=CC=CC=C3C(OC4CCCC4)=C2)C=C1O</smiles> is cMS-121 is a quinolone derivative and an orally active acetyl-CoA carboxylase 1 (ACC1) inhibitor. CMS-121 protects HT22 cells against ischemia and oxidative damage. CMS-121 has strong neuroprotective, anti-inflammatory, antioxidative and renoprotective activities. It is also related to or classified as organic molecular entity .


The molecule <smiles>[Br-].CCC[N+](CC)(CC)CCOC(=O)C(c1ccccc1)c1ccccc1</smiles> <smiles>[Br-].CCC[N+](CC)(CC)CCOC(=O)C(c1ccccc1)c1ccccc1</smiles> is A carboxylic ester having diphenylacetic acid as the carboxylic acid component and a 2-(trialkylammonium)ethanol as the alcohol component. It is also related to or classified as carboxylic ester  . It is also related to or classified as quaternary ammonium salt .


The molecule <smiles>ClC1=C(O)C=CC(=C1)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](CC3=CC=CC=C3)NC([C@@H](NC([C@H](NC([C@@H](NC([C@H](NC([C@H](NC([C@H](NC([C@H]([C@H](OC2=O)C(=O)N)NC(=O)[C@@H](NC(=O)\C=C/C=C/CCC(C)C)CC(=O)N)=O)C4=CC=C(O)C=C4)=O)CCCN)=O)[C@H](O)C)=O)C5=CC=C(O)C=C5)=O)C6=CC=C(O)C=C6)=O)[C@@H](O)C)=O)CCCN)C7=CC=C(O[C@H]8O[C@@H]([C@@H](O)[C@@H]([C@@H]8O[C@H]9O[C@@H]([C@@H](O)[C@@H]([C@@H]9O)O)CO)O)CO)C=C7)[C@H](O)C)C%10=CC=C(O)C=C%10)CC(C)C)C</smiles> <smiles>ClC1=C(O)C=CC(=C1)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](CC3=CC=CC=C3)NC([C@@H](NC([C@H](NC([C@@H](NC([C@H](NC([C@H](NC([C@H](NC([C@H]([C@H](OC2=O)C(=O)N)NC(=O)[C@@H](NC(=O)\C=C/C=C/CCC(C)C)CC(=O)N)=O)C4=CC=C(O)C=C4)=O)CCCN)=O)[C@H](O)C)=O)C5=CC=C(O)C=C5)=O)C6=CC=C(O)C=C6)=O)[C@@H](O)C)=O)CCCN)C7=CC=C(O[C@H]8O[C@@H]([C@@H](O)[C@@H]([C@@H]8O[C@H]9O[C@@H]([C@@H](O)[C@@H]([C@@H]9O)O)CO)O)CO)C=C7)[C@H](O)C)C%10=CC=C(O)C=C%10)CC(C)C)C</smiles> is Ramoplanin A3. It is also related to or classified as glycoside  . It is also related to or classified as cyclodepsipeptide  .


The molecule <smiles>C(C(C(=O)O)N=C(N)N)C(=O)O</smiles> is an aspartic acid derivative comprising aspartic acid carrying an N-amidino substituent. It is an aspartic acid derivative, a member of guanidines and a dicarboxylic acid.


The molecule <smiles>CCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is A  monocarboxylic acid amide that is the propyl amide of adenosine 5'-carboxylic acid.  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as adenosines .


The molecule <smiles>C1CC1CC(=O)N2[C@@H]([C@@H](C23CN(C3)C(=O)C4CCOCC4)C5=CC=CC=C5)CO</smiles> <smiles>C1CC1CC(=O)N2[C@@H]([C@@H](C23CN(C3)C(=O)C4CCOCC4)C5=CC=CC=C5)CO</smiles> is 2-cyclopropyl-1-[(2S,3S)-2-(hydroxymethyl)-6-[4-oxanyl(oxo)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[O-]C([C@]1(CCCCCCOC2=CC=C(Cl)C=C2)OC1)=O.[Na+]</smiles> <smiles>[O-]C([C@]1(CCCCCCOC2=CC=C(Cl)C=C2)OC1)=O.[Na+]</smiles> is (+)-Etomoxir sodium salt is a chiral compound that functions as a reversible inhibitor of carnitine palmitoyltransferase I (CPT-1). It is also related to or classified as organic molecular entity .


The molecule <smiles>C[NH+]1CCC(CC1)N1CCN(CC1)C(=O)[C@@H](CC1=CC2=C(NN=C2)C(C)=C1)NC(=O)N1CCC(CC1)C1=CC2=C(NC1=O)C=CC=C2</smiles> <smiles>C[NH+]1CCC(CC1)N1CCN(CC1)C(=O)[C@@H](CC1=CC2=C(NN=C2)C(C)=C1)NC(=O)N1CCC(CC1)C1=CC2=C(NC1=O)C=CC=C2</smiles> is A tertiary ammonium ion that is the conjugate acid of zavegepant resulting from the protonation of the piperidine nitrogen; Major species at pH 7.3. It is a conjugate acid of zavegepant . It is also related to or classified as tertiary ammonium ion  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCCCCCCCC</smiles> is a 3-sn-phosphatidyl L-serine in which the phosphatidyl acyl group at both positions 1 and 2 is stearoyl. It has a role as a mouse metabolite. It derives from an octadecanoic acid.


The molecule <smiles>FC1=CN([C@@H]2O[C@@H]([C@@H](O)C2)CO)C(=O)N=C1N</smiles> <smiles>FC1=CN([C@@H]2O[C@@H]([C@@H](O)C2)CO)C(=O)N=C1N</smiles> is 5-Fluoro-2'-deoxycytidine. It is also related to or classified as organohalogen compound  . It is also related to or classified as pyrimidines .


The molecule <smiles>CCCC(CC([O-])=O)(O)C</smiles> <smiles>CCCC(CC([O-])=O)(O)C</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxy-3-methylhexanoic acid, arising from deprotonation of the carboxy group. Its functional parent is hexanoate .  It is also related to or classified as 3-methyl fatty acid anion  . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>S([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)C(=NO)CCCCCCSC</smiles> <smiles>S([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)C(=NO)CCCCCCSC</smiles> is an omega-(methylsulfany)alkyl desulfoglucosinolate in which the omega-(methylsulfanyl)alkyl group is specified as 6-(methylsulfanyl)hexyl. It has the role of Arabidopsis thaliana metabolite . It is also related to or classified as omega-(methylsulfanyl)alkyl desulfoglucosinolate .


The molecule <smiles>O=C1C2=C(O)C=3C(=CC(O[C@@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO)=C(C3C)C(=O)OC)C=C2C(=O)[C@@]5([C@@]1(O)C(=O)C=C(OC)[C@H]5O)O</smiles> <smiles>O=C1C2=C(O)C=3C(=CC(O[C@@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO)=C(C3C)C(=O)OC)C=C2C(=O)[C@@]5([C@@]1(O)C(=O)C=C(OC)[C@H]5O)O</smiles> is 8-demethyl-8-D-glucosyltetracenomycin C. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>CCN(CC)CCNC(=O)C1=C(NC(=C1C)/C=C\\2/C3=C(C=CC(=C3)Cl)NC2=O)C</smiles> is a member of the class of pyrrolecarboxamides obtained by formal condensation of the carboxy group of 5-[(Z)-(5-chloro-2-oxo-1,2-dihydroindol-3-ylidene)methyl]-2,4-dimethylpyrrole-3-carboxylic acid with the primary amino group of N(1),N(1)-diethylethane-1,2-diamine. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an EC 3.1.4.12 (sphingomyelin phosphodiesterase) inhibitor. It is a pyrrolecarboxamide, a member of oxindoles, an organochlorine compound, a tertiary amino compound and an olefinic compound. It derives from a 3-methyleneoxindole.


The molecule <smiles>O=C(C1=C(NC[C@@H]2CCCC3=C2C=CC(N(C)C4=CC=CC=C4)=C3)C=NC=C1)O</smiles> <smiles>O=C(C1=C(NC[C@@H]2CCCC3=C2C=CC(N(C)C4=CC=CC=C4)=C3)C=NC=C1)O</smiles> is qC6352 is an orally active KDM4 inhibitor with anti-tumor and anti-proliferative activity. QC6352 has in vivo inhibitory effects on PDX models of breast and colon cancer and reduces the number of chemoresistant cell populations. It is also related to or classified as organic molecular entity .


The molecule <smiles>[O-]C(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(C/C=C\CC)O)=O</smiles> <smiles>[O-]C(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(C/C=C\CC)O)=O</smiles> is A hydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,13Z,15E,19Z)-17-hydroxydocosahexaenoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxydocosahexaenoate .


The molecule <smiles>O1C(CC(=O)C=2C1=CC(OC)=CC2O)C3=C(OC)C=C(OC)C=C3OC</smiles> <smiles>O1C(CC(=O)C=2C1=CC(OC)=CC2O)C3=C(OC)C=C(OC)C=C3OC</smiles> is Heteroflavanone A. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccc(O)c1</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccc(O)c1</smiles> is an acyl-CoA(4-) that is the tetraanion of 3-hydroxybenzoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>COC1=CC(=C2C=CC3=C(C=C(C4=C3C2=C1C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]</smiles> is an organic sodium salt that is the trisodium salt of 8-methoxypyrene-1,3,6-trisulfonic acid. A highly water-soluble superpolar fluorescent probe for assaying cationic surfactants. It has a role as a fluorescent probe. It contains an 8-methoxypyrene-1,3,6-trisulfonate.


The molecule <smiles>C1[C@@]2(C[C@@H]2C(C1)=C)[C@@H](CCC=C(C)C)C</smiles> <smiles>C1[C@@]2(C[C@@H]2C(C1)=C)[C@@H](CCC=C(C)C)C</smiles> is A sesquiterpene that consists of (1R,5R)-2-methylidenebicyclo[3.1.0]hexane having a (2R)-6-methylhept-5-en-2-yl group at position 5. It has the role of plant metabolite . It is also related to or classified as sesquiterpene  .


The molecule <smiles>O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1SC(CCCS(=O)C)=NO)O)O)O)CO</smiles> <smiles>O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1SC(CCCS(=O)C)=NO)O)O)O)CO</smiles> is A desulfoglucosinolic acid resulting from the formal condensation of the thiol group of N-hydroxy-3-(methylsulfinyl)butanethioamide with beta-D-glucopyranose. It has the role of Arabidopsis thaliana metabolite . It is also related to or classified as desulfoglucosinolic acid  .


The molecule <smiles>Clc1cc(Cl)c(Cl)cc1Cl</smiles> <smiles>Clc1cc(Cl)c(Cl)cc1Cl</smiles> is A tetrachlorobenzene carrying chloro groups at positions 1, 2, 4 and 5. It is also related to or classified as tetrachlorobenzene  .


The molecule <smiles>OC(=O)CN(C[C@H](Cc1ccc(NC(=O)CBr)cc1)N(CC(O)=O)CC(O)=O)CC(O)=O</smiles> <smiles>OC(=O)CN(C[C@H](Cc1ccc(NC(=O)CBr)cc1)N(CC(O)=O)CC(O)=O)CC(O)=O</smiles> is A tetracarboxylic acid consisting of ethylenediaminetetraacetic acid having a 4-bromoacetamidobenzyl group at the C1-position and (S)-configuration. It has the role of chelator . It is also related to or classified as tetracarboxylic acid .


The molecule <smiles>C1=NC(=C(N1)C(=O)N)O</smiles> is a hydroxyimidazole that is 5-hydroxyimidazole in which the hydrogen at position 4 is replaced by an aminocarbonyl group. It has a role as an antineoplastic agent. It is a monocarboxylic acid amide and a hydroxyimidazole.


The molecule <smiles>C=1(C=CC(=CC1)N)S(NC=2C=CC(=NN2)Cl)(=O)=O</smiles> <smiles>C=1(C=CC(=CC1)N)S(NC=2C=CC(=NN2)Cl)(=O)=O</smiles> is A sulfonamide antimicrobial used for urinary tract infections and in veterinary medicine. It has the role of antibacterial drug . It has the role of EC 2.5.1.15 (dihydropteroate synthase) inhibitor . It has the role of drug allergen . It is also related to or classified as sulfonamide  . It is also related to or classified as organochlorine compound  . It is also related to or classified as pyridazines .


The molecule <smiles>[C@@]12([C@]3([C@](C[C@@]1([C@]4([H])CC[C@H]([C@]4(C3)[H])C)C=O)(C=C2C(C)C)[H])CO)C(O)=O</smiles> <smiles>[C@@]12([C@]3([C@](C[C@@]1([C@]4([H])CC[C@H]([C@]4(C3)[H])C)C=O)(C=C2C(C)C)[H])CO)C(O)=O</smiles> is A tetracyclic diterpenoid that is produced by several fungi including Sordaria araneosa. It has the role of antifungal agent . It has the role of fungal metabolite . It is a conjugate acid of sordaricin(1-) . It is also related to or classified as primary alcohol  . It is also related to or classified as aldehyde  . It is also related to or classified as bridged compound , 3-oxo monocarboxylic acid , tetracyclic diterpenoid .


The molecule <smiles>COCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4CCCCC4</smiles> <smiles>COCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4CCCCC4</smiles> is (6S,7S,8S)-4-[cyclohexyl(oxo)methyl]-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>S1SS[C@]23N([C@@H]4[C@@H](OC(=O)C[C@@H](O)CCCCC)C=COC=C4C2)C([C@@]5(S1)N([C@@H]6[C@@H](OC(=O)C[C@@H](O)CCCCC)C=COC=C6C5)C3=O)=O</smiles> <smiles>S1SS[C@]23N([C@@H]4[C@@H](OC(=O)C[C@@H](O)CCCCC)C=COC=C4C2)C([C@@]5(S1)N([C@@H]6[C@@H](OC(=O)C[C@@H](O)CCCCC)C=COC=C6C5)C3=O)=O</smiles> is Graphiumin B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O1C2(C(OC(=O)C3=C(C=4C(C(OC2([H])[H])=O)=C(C(O[H])=C(O[H])C4O[H])[H])C(O[H])=C(O[H])C(O[H])=C3OC5=C(C(C(OC6(OC7(C(OC(=O)C=8C(C=9C(C(OC7([H])[H])=O)=C(C(O[H])=C(O[H])C9O[H])[H])=C(O[H])C(O[H])=C(O[H])C8[H])(C%10(OC(=O)C=%11C(C=%12C(C(OC%106[H])=O)=C(C(O[H])=C(O[H])C%12O[H])[H])=C(O[H])C(O[H])=C(O[H])C%11[H])[H])[H])[H])[H])=O)=C(C(O[H])=C5O[H])[H])[H])(C%13(OC(=O)C=%14C(C=%15C(C(OC%13(C1(OC(=O)C%16=C(C(O[H])=C(O[H])C(O[H])=C%16[H])[H])[H])[H])=O)=C(C(O[H])=C(O[H])C%15O[H])[H])=C(O[H])C(O[H])=C(O[H])C%14[H])[H])[H])[H]</smiles> <smiles>O1C2(C(OC(=O)C3=C(C=4C(C(OC2([H])[H])=O)=C(C(O[H])=C(O[H])C4O[H])[H])C(O[H])=C(O[H])C(O[H])=C3OC5=C(C(C(OC6(OC7(C(OC(=O)C=8C(C=9C(C(OC7([H])[H])=O)=C(C(O[H])=C(O[H])C9O[H])[H])=C(O[H])C(O[H])=C(O[H])C8[H])(C%10(OC(=O)C=%11C(C=%12C(C(OC%106[H])=O)=C(C(O[H])=C(O[H])C%12O[H])[H])=C(O[H])C(O[H])=C(O[H])C%11[H])[H])[H])[H])[H])=O)=C(C(O[H])=C5O[H])[H])[H])(C%13(OC(=O)C=%14C(C=%15C(C(OC%13(C1(OC(=O)C%16=C(C(O[H])=C(O[H])C(O[H])=C%16[H])[H])[H])[H])=O)=C(C(O[H])=C(O[H])C%15O[H])[H])=C(O[H])C(O[H])=C(O[H])C%14[H])[H])[H])[H]</smiles> is dimer of casuarictin linked by a bond between the gallic acid residue and one of the hexahydroxydiphenic acid units. It has sanguisorbic acid ester groups as linking units between glucopyranose moieties. It is also related to or classified as ellagitannin .


The molecule <smiles>O=C(OC)C1=NC=CC=C1</smiles> <smiles>O=C(OC)C1=NC=CC=C1</smiles> is Methyl picolinate. It is also related to or classified as pyridines , aromatic carboxylic acid .


The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCC[C@H](CC(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is (20R)-20-hydroxyhenicosanoic acid in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a (20R)-20-hydroxyhenicosanoic acid.


The molecule <smiles>C[C@]12CC[C@@H]([C@@]([C@@H]1[C@@H](C[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)O)(C)CO)O</smiles> is a pentacyclic triterpenoid that is oleanolic acid substituted by additional hydroxy groups at positions 6 and 23. It has been isolated from Kalopanax pictus. It has a role as a plant metabolite and an anti-inflammatory agent. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from an oleanolic acid.


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O</smiles> is an oxonium betaine that is the conjugate base of cyanidin 3-O-beta-D-galactoside, arising from regioselective deprotonation of the 5-hydroxy group. Major structure at pH 7.3. Its functional parent is cyanidin cation . It is a conjugate acid of cyanidin 3-O-beta-D-galactoside(1-) . It is also related to or classified as oxonium betaine .


The molecule <smiles>C1[C@@]2(C[C@@H]2C(C1)=C)[C@H](CCC=C(C)C)C</smiles> <smiles>C1[C@@]2(C[C@@H]2C(C1)=C)[C@H](CCC=C(C)C)C</smiles> is A sesquiterpene that consists of (1R,5R)-2-methylidenebicyclo[3.1.0]hexane having a (2S)-6-methylhept-5-en-2-yl group attached at position 5. It has the role of plant metabolite . It is also related to or classified as sesquiterpene  .


The molecule <smiles>S([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)C(=NO)CCCCCSC</smiles> <smiles>S([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)C(=NO)CCCCCSC</smiles> is an omega-(methylsulfany)alkyl desulfoglucosinolate in which the omega-(methylsulfany)alkyl group is specified as 5-(methylsulfanyl)pentyl. It has the role of Arabidopsis thaliana metabolite . It is also related to or classified as omega-(methylsulfanyl)alkyl desulfoglucosinolate .


The molecule <smiles>C1=C(OC=C1COP(=O)([O-])[O-])C=O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 5-(phosphooxymethyl)-2-furancarboxaldehyde; major species at pH 7.3. It is a conjugate base of a 4-(phosphooxymethyl)-2-furancarboxaldehyde.


The molecule <smiles>C(C(O)=O)CCCC/C=C\C\C=C/C=C/[C@H](C/C=C\C/C=C\C(C)O)O</smiles> <smiles>C(C(O)=O)CCCC/C=C\C\C=C/C=C/[C@H](C/C=C\C/C=C\C(C)O)O</smiles> is A docosanoid that is (7Z,10Z,12E,16Z,19Z)-docosapentaenoic acid carrying two hydroxy substituents at positions 14S and 21. An intermediate of specialised proresolving mediators. It has the role of anti-inflammatory agent . It has the role of human xenobiotic metabolite . It is a conjugate acid of 14(S),21-dihydroxy-(7Z,10Z,12E,16Z,19Z)-docosapentaenoate .  It is also related to or classified as secondary allylic alcohol  .  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as docosanoid , hydroxy polyunsaturated fatty acid .


The molecule <smiles>CC(C1C(=C(SC(=C1C#N)N)N)C#N)C2=CC=CC=C2</smiles> <smiles>CC(C1C(=C(SC(=C1C#N)N)N)C#N)C2=CC=CC=C2</smiles> is 2,6-diamino-4-(1-phenylethyl)-4H-thiopyran-3,5-dicarbonitrile. It is also related to or classified as nitrile  . It is also related to or classified as organosulfur heterocyclic compound .


The molecule <smiles>S(CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)C(=O)CCCCCCCCCCC/C=C\C/C=C\C/C=C\CC</smiles> <smiles>S(CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)C(=O)CCCCCCCCCCC/C=C\C/C=C\C/C=C\CC</smiles> is (13Z,16Z,19Z)-docosatrienoyl-CoA(4-). It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  .


The molecule <smiles>CCC[N+](CC)(CC)CCOC(=O)C(c1ccccc1)c1ccccc1</smiles> <smiles>CCC[N+](CC)(CC)CCOC(=O)C(c1ccccc1)c1ccccc1</smiles> is A carboxylic ester having diphenylacetic acid as the carboxylic acid component and a 2-(trialkylammonium)ethanol as the alcohol component. It is also related to or classified as quaternary ammonium ion  .


The molecule <smiles>CC(=O)C1=C(C(=C(C=C1O)O)C(=O)C)O</smiles> is a benzenetriol that is phloroglucinol in which two of the ring hydrogens are replaced by acetyl groups. It has a role as a bacterial metabolite and an antifungal agent. It is a diketone, an aromatic ketone, a methyl ketone and a benzenetriol. It derives from a phloroglucinol. It is a conjugate acid of a 2,4-diacetylphloroglucinol(1-).


The molecule <smiles>O=C1C2=C(O)C=C(O)C=C2C=C3[C@]1(O)COC(=C3)C</smiles> <smiles>O=C1C2=C(O)C=C(O)C=C2C=C3[C@]1(O)COC(=C3)C</smiles> is Trichbenzoisochromen A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC)C=C(C=C2)/C=C/C=O)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC)C=C(C=C2)/C=C/C=O)CO</smiles> is A beta-D-glucoside that is coniferaldehyde in which the phenolic hydrogen has been replaced by a beta-D-glucosyl residue. It has the role of Arabidopsis thaliana metabolite . Its functional parent is coniferyl aldehyde . It is also related to or classified as beta-D-glucoside  .  It is also related to or classified as enal  . It is also related to or classified as monomethoxybenzene , monosaccharide derivative .


The molecule <smiles>COC(=O)C1=CC=C(C=C1)CN2C[C@@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br</smiles> <smiles>COC(=O)C1=CC=C(C=C1)CN2C[C@@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br</smiles> is 4-[[(6S,7S,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-4-yl]methyl]benzoic acid methyl ester. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1=CSC(=C1)CNC(=O)C=CC2=CC=C(C=C2)F</smiles> <smiles>C1=CSC(=C1)CNC(=O)C=CC2=CC=C(C=C2)F</smiles> is 3-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)-2-propenamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as cinnamamides .


The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C</smiles> is a tetracyclic triterpenoid comprised of a lanostane skeleton which is 3beta-hydroxylated and has double bonds at the 9(11)- and 24-positions. It has a role as a metabolite. It is a 3beta-sterol, a tetracyclic triterpenoid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a lanostane.


The molecule <smiles>[H+].[H+].C(CC(=O)[O-])C(C(C(=O)[O-])O)C(=O)[O-]</smiles> is a tricarboxylic acid monoanion. It is a conjugate base of a homoisocitric acid. It is a conjugate acid of a homoisocitrate(2-).


The molecule <smiles>[P+]</smiles> <smiles>[P+]</smiles> is phosphorus(1+). It is also related to or classified as monoatomic monocation  . It is also related to or classified as monoatomic phosphorus .


The molecule <smiles>C(\C=C\C=C\C([C@@H](O)C/C=C\C/C=C\CC)O)=C\CCCCCC(O)=O</smiles> <smiles>C(\C=C\C=C\C([C@@H](O)C/C=C\C/C=C\CC)O)=C\CCCCCC(O)=O</smiles> is A docosanoid that is (7Z,9E,11E,16Z,19Z)-docosapentaenoic acid carrying two hydroxy substituents at positions 13 and 14. An intermediate of specialised proresolving mediators. It has the role of anti-inflammatory agent . It has the role of human xenobiotic metabolite . It is a conjugate acid of 13,14(S)-dihydroxy-(7Z,9E,11E,16Z,19Z)-docosapentaenoate .  It is also related to or classified as secondary allylic alcohol  .  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as docosanoid , hydroxy polyunsaturated fatty acid .


The molecule <smiles>ON[C@@H](Cc1ccccc1)C(O)=O</smiles> <smiles>ON[C@@H](Cc1ccccc1)C(O)=O</smiles> is N-hydroxy-L-phenylalanine. It is a conjugate acid of N-hydroxy-L-phenylalaninate . It is also related to or classified as L-phenylalanine derivative .


The molecule <smiles>O=C(NC1=C(OC)C=C(O)C(=C1)[C@@H](/C=C/C=C(/C=C\C)\CO)[C@H](O)C)C</smiles> <smiles>O=C(NC1=C(OC)C=C(O)C(=C1)[C@@H](/C=C/C=C(/C=C\C)\CO)[C@H](O)C)C</smiles> is Penicilquei A. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>O1C23C(C(C4OC4C2O)(C1=O)C)C(C56C3CCC(O)(C5)C(C6)=C)C(O)=O</smiles> <smiles>O1C23C(C(C4OC4C2O)(C1=O)C)C(C56C3CCC(O)(C5)C(C6)=C)C(O)=O</smiles> is Gibberellin A93. It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .


The molecule <smiles>CCC1CCC(=O)O1</smiles> is a gamma-lactone that is oxolan-2-one substituted by an ethyl group at position 5. It has a role as a human blood serum metabolite.


The molecule <smiles>S(C(=NO)CCCCCCCCSC)C[C@H](N)C(O)=O</smiles> <smiles>S(C(=NO)CCCCCCCCSC)C[C@H](N)C(O)=O</smiles> is an S-substituted L-cysteine in which the thiol hydrogen of L-cysteine has been replaced by a 9-(methylthio)nonylhydroximoyl group. It has the role of Arabidopsis thaliana metabolite . It is also related to or classified as N-hydroxyimidothioate  . It is also related to or classified as S-substituted L-cysteine  . It is also related to or classified as methyl sulfide  .


The molecule <smiles>C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]</smiles> <smiles>C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]</smiles> is A sphingomyelin 40:1 obtained by formal condensation of the carboxy group of tricosanoic acid with the amino group of 14-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is tricosanoic acid . Its functional parent is 14-methylhexadecasphingosine . It is also related to or classified as sphingomyelin 40:1  .


The molecule <smiles>CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O</smiles> is a beta-D-glucosiduronic acid that is the ethyl derivative of beta-D-glucuronic acid. It has a role as a human urinary metabolite.


The molecule <smiles>C1CCCC[NH2+]1</smiles> <smiles>C1CCCC[NH2+]1</smiles> is the conjugate acid of piperidine; major species at pH 7.3. It is a conjugate acid of piperidine . It is also related to or classified as secondary ammonium ion  .


The molecule <smiles>C(=C/[C@H](C/C=C\C/C=C\CC)O)/C=C/C=C/[C@@H](CCCCCC(O)=O)O</smiles> <smiles>C(=C/[C@H](C/C=C\C/C=C\CC)O)/C=C/C=C/[C@@H](CCCCCC(O)=O)O</smiles> is A docosanoid that is (8E,10E,12Z,16Z,19Z)-docosapentaenoic acid carrying two hydroxy substituents at positions 7R and 14S. An intermediate of specialised proresolving mediators. It has the role of anti-inflammatory agent . It has the role of human xenobiotic metabolite . It is a conjugate acid of (7R,14S)-dihydroxy-(8E,10E,12Z,16Z,19Z)-docosapentaenoate .  It is also related to or classified as secondary allylic alcohol  .  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as docosanoid , hydroxy polyunsaturated fatty acid .


The molecule <smiles>C1=CC=C(C(=C1)C(=O)NC2=NN=C(O2)C3=CC=NC=C3)F</smiles> <smiles>C1=CC=C(C(=C1)C(=O)NC2=NN=C(O2)C3=CC=NC=C3)F</smiles> is 2-fluoro-N-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


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)NC4=CC=C(C=C4)C(F)(F)F</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)NC4=CC=C(C=C4)C(F)(F)F</smiles> is N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-[4-(trifluoromethyl)anilino]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C(NC1=NC2=CC=C3C(N=CS3)=C2S1)C4=CC5=C(C=C4)C=CC=C5</smiles> <smiles>O=C(NC1=NC2=CC=C3C(N=CS3)=C2S1)C4=CC5=C(C=C4)C=CC=C5</smiles> is kIN1148, a small-molecule IRF3 agonist, is a novel influenza vaccine adjuvant found to enhance flu vaccine efficacy. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC1=C[C@@]23CC[C@H]4[C@]([C@@H]2CC[C@@H]1C3)(C[C@H]([C@H](C4(C)C)O)O)C</smiles> is an ent-kaurane diterpenoid in which the ent-kaurane skeleton has a double bond at C-15 and carries two alpha-configured hydroxy groups at C-2 and C-3. It has a role as a plant metabolite.


The molecule <smiles>[O-]c1c(Cl)c(Cl)c([O-])c(Cl)c1Cl</smiles> <smiles>[O-]c1c(Cl)c(Cl)c([O-])c(Cl)c1Cl</smiles> is dianion of tetrachlorohydroquinone arising from deprotonation of both phenol groups; major species at pH 7.3. It is also related to or classified as phenolate anion .


The molecule <smiles>[H][C@@](C)(CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C</smiles> <smiles>[H][C@@](C)(CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C</smiles> is A cholestanoyl-CoA formed by thioester linkage between 3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oic acid and coenzyme A. It has the role of mouse metabolite . It has the role of human metabolite . It is a conjugate acid of 3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA(4-) . It is also related to or classified as cholestanoyl-CoA .


The molecule <smiles>S(CCCCCCCCN=C=S)C</smiles> <smiles>S(CCCCCCCCN=C=S)C</smiles> is an isothiocyanate that is octane in which two of the terminal methyl hydrogens at positions 1 and 8 have been replaced by isothiocyanato and methylsulfanyl groups. It has the role of Arabidopsis thaliana metabolite . It is also related to or classified as isothiocyanate  . It is also related to or classified as methyl sulfide  .


The molecule <smiles>C[n+]1c(-c2ccc(NCCCNC(=O)CN(CCN(CC(O)=O)CC([O-])=O)CC(O)=O)cc2)c2cc(N)ccc2c2ccc(N)cc12</smiles> <smiles>C[n+]1c(-c2ccc(NCCCNC(=O)CN(CCN(CC(O)=O)CC([O-])=O)CC(O)=O)cc2)c2cc(N)ccc2c2ccc(N)cc12</smiles> is A combined intercalating and chelating reagent. The iron chelate, prepared by adding Fe(NH4)2(SO4)2, effects random oxidative cleavage of DNA in the presence of O2 and a reducing agent. This activity is useful as a footprinting probe. It has the role of chelator . It is also related to or classified as phenanthridines .


The molecule <smiles>C1[C@H]([C@@H]([C@H](C(O1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O</smiles> is a glycosylxylose that is D-xylopyranose in which the hydroxy group at position 2 has been converted into the corresponding beta-D-glucopyranosyl derivative. It derives from a beta-D-glucose and a D-xylopyranose.


The molecule <smiles>P(O[C@@H]1[C@H](O[C@H]([C@@H]1O)N2C=NC=3C(=NC=NC32)N)COP(O[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=CC(NC5=O)=O)CO)(=O)[O-])([O-])(=O)[O-]</smiles> <smiles>P(O[C@@H]1[C@H](O[C@H]([C@@H]1O)N2C=NC=3C(=NC=NC32)N)COP(O[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=CC(NC5=O)=O)CO)(=O)[O-])([O-])(=O)[O-]</smiles> is major microspecies at pH 7.3. It is also related to or classified as dinucleotide  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C(C(O)=O)CCCCC(/C=C/C=C\C/C=C\C/C=C\C/C=C\CC)=O</smiles> <smiles>C(C(O)=O)CCCCC(/C=C/C=C\C/C=C\C/C=C\C/C=C\CC)=O</smiles> is A docosanoid that consists of (8E,10Z,13Z,16Z,19Z)-docosapentaenoic acid carrying an oxo substituent at position 7. An intermediate of specialised proresolving mediators. It has the role of human xenobiotic metabolite . Its functional parent is (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid . It is a conjugate acid of (8E,10Z,13Z,16Z,19Z)-7-oxodocosapentaenoate .  It is also related to or classified as enone  . It is also related to or classified as docosanoid , oxo fatty acid .


The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC(=N1)C([O-])=O</smiles> <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC(=N1)C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of ribavirin carboxylic 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  . It is also related to or classified as aromatic carboxylate  .


The molecule <smiles>OC1(O)[C@@]23N(C(=N[C@H]([C@@H]2N=C(N3)N)CO)N)CC1O</smiles> <smiles>OC1(O)[C@@]23N(C(=N[C@H]([C@@H]2N=C(N3)N)CO)N)CC1O</smiles> is 11-Hydroxydecarbamoylsaxitoxin. It has the role of marine metabolite . It is also related to or classified as organic heterotricyclic compound .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]2[C@@H](O)[C@H](O)[C@H](OC2O)CO)CO[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]2[C@@H](O)[C@H](O)[C@H](OC2O)CO)CO[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose consisting of alpha-D-glucopyranose, beta-D-glucopyranose and D-glucopyranose residues joined in sequence by (1->6) and (1->2) glycosidic bonds. It is also related to or classified as glucotriose .


The molecule <smiles>C(C[NH+]=C(N)N)[C@@H]([C@@H](C(=O)[O-])[NH3+])O</smiles> is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino and guanidino groups of (3S)-3-hydroxy-L-arginine It is a conjugate acid of a (3S)-3-hydroxy-L-arginine.


The molecule <smiles>S([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)C(=NO)CCCCCCCSC</smiles> <smiles>S([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)C(=NO)CCCCCCCSC</smiles> is an omega-(methylsulfany)alkyl desulfoglucosinolate in which the omega-(methylsulfany)alkyl group is specified as 7-(methylsulfanyl)heptyl. It has the role of Arabidopsis thaliana metabolite . It is also related to or classified as omega-(methylsulfanyl)alkyl desulfoglucosinolate .


The molecule <smiles>CC1=CC=C(O1)\C=N\NC(=O)C1=C(OC2=CC=CC=C2)C=CC=C1</smiles> <smiles>CC1=CC=C(O1)\C=N\NC(=O)C1=C(OC2=CC=CC=C2)C=CC=C1</smiles> is beta-catenin - TCF interaction inhibitor. It is also related to or classified as Wnt signalling inhibitor .


The molecule <smiles>COc1cc(C=CC)c(C)cc1O</smiles> <smiles>COc1cc(C=CC)c(C)cc1O</smiles> is an isoeugenol derivative carrying a 5-methyl substituent. Its functional parent is isoeugenol . It is also related to or classified as phenylpropanoid .


The molecule <smiles>O1C2=C3C(=C(C)C(=C2)O)[C@@H]([C@@H](C)O[C@@H]3C[C@@H]1C4=CC(OC)=C(O)C=C4)C</smiles> <smiles>O1C2=C3C(=C(C)C(=C2)O)[C@@H]([C@@H](C)O[C@@H]3C[C@@H]1C4=CC(OC)=C(O)C=C4)C</smiles> is Citrifelin B. 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(=O)C(=C[C@H](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</smiles> is a dTDP-sugar having 2,3-dehydro-2,6-dideoxy-4-keto-alpha-D-glucose as the sugar component. It derives from a dTDP-D-glucose. It is a conjugate acid of a dTDP-2,3-dehydro-2,6-dideoxy-4-keto-alpha-D-glucose(2-).


The molecule <smiles>C(C(O)=O)C/C=C\CC(/C=C/C=C\C/C=C\C/C=C\C/C=C\CC)=O</smiles> <smiles>C(C(O)=O)C/C=C\CC(/C=C/C=C\C/C=C\C/C=C\C/C=C\CC)=O</smiles> is A oxodocosahexaenoic acid that consists of (4Z,8E,10Z,13Z,16Z,19Z)-docosahexaenoic acid carrying an oxo substituent at position 7. An intermediate of specialised proresolving mediators. It has the role of human xenobiotic metabolite . Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid . It is a conjugate acid of (4Z,8E,10Z,13Z,16Z,19Z)-7-oxodocosahexaenoate .  It is also related to or classified as enone  . It is also related to or classified as oxodocosahexaenoic acid .


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C</smiles> is LSM-37677. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC[C@@]1(C=2C=C3C=4C(=CC5=C(CN(C)C)C(=CC=C5N4)O)CN3C(C2COC1=O)=O)O.Cl</smiles> <smiles>CC[C@@]1(C=2C=C3C=4C(=CC5=C(CN(C)C)C(=CC=C5N4)O)CN3C(C2COC1=O)=O)O.Cl</smiles> is topotecan hydrochloride. It has the role of antineoplastic agent . It has the role of EC 5.99.1.2 (DNA topoisomerase) inhibitor . It is also related to or classified as pyranoindolizinoquinoline .


The molecule <smiles>Clc1ccc(cc1)-c1ccccc1</smiles> <smiles>Clc1ccc(cc1)-c1ccccc1</smiles> is A monochlorobiphenyl carrying a chloro substituent at position 4. It is also related to or classified as monochlorobiphenyl  .


The molecule <smiles>[O-]C(=O)COC(CC([O-])=O)C([O-])=O</smiles> <smiles>[O-]C(=O)COC(CC([O-])=O)C([O-])=O</smiles> is tricarboxylate anion of (carboxymethoxy)succinic acid; major species at pH 7.3. It is also related to or classified as tricarboxylic acid trianion .


The molecule <smiles>O=C(C1=C(O)C=C(OC)C(=C1)C)/C=C/C=C/C</smiles> <smiles>O=C(C1=C(O)C=C(OC)C(=C1)C)/C=C/C=C/C</smiles> is 1-(2′-Hydroxy-4′-methoxy-5′-methylphenyl)-E,E-2,4-hexadien-1-one. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]</smiles> is a substituted aniline that is N,N-dipropylaniline substituted by a nitro groups at positions 2 and 6 and a trifluoromethyl group at position 4. It is an agrochemical used as a pre-emergence herbicide. It has a role as an environmental contaminant, a xenobiotic, a herbicide and an agrochemical. It is a C-nitro compound, a member of (trifluoromethyl)benzenes and a substituted aniline.


The molecule <smiles>O=C(C=1C(C=2C=C(C=CC2)O)NC(NC1C)=S)OCC</smiles> <smiles>O=C(C=1C(C=2C=C(C=CC2)O)NC(NC1C)=S)OCC</smiles> is A member of the class of thioureas that is 3,4-dihydropyrimidine-2(1)-thione substituted by a 3-hydroxyphenyl group at position 4, an ethoxycarbonyl group at position 5, and a methyl group at position 6. It is also related to or classified as ethyl ester  . It is also related to or classified as phenols  .  It is also related to or classified as enoate ester  . It is also related to or classified as thioureas .


The molecule <smiles>C(#[N+][O-])CCCCCCSC</smiles> <smiles>C(#[N+][O-])CCCCCCSC</smiles> is A nitrile oxide that is hexane in which two of the terminal methyl hydrogens at positions 1 and 6 have been replaced by oxidonitrile and methylsulfanyl groups. It has the role of Arabidopsis thaliana metabolite . It is also related to or classified as nitrile oxide  . It is also related to or classified as methyl sulfide  .


The molecule <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(N)=O)C([O-])=O</smiles> <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(N)=O)C([O-])=O</smiles> is the organophosphate oxoanion that at pH 7.3 is the major microspecies present of undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)5-L-lysyl-D-alanyl-D-alanine, formed by loss of two protons from the diphospho group. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C1=CC=C(C(=C1)C2=C3C=C(C(=O)C=C3OC4=C(C(=C(C=C24)Br)O)[Hg])Br)C(=O)O.O</smiles> is a xanthene dye that is fluorescein bearing bromine substituents at positions 2 and 7 as well as a hydroxymercurio substituent at position 4. It has a role as an antiseptic drug, a fluorochrome and a histological dye. It is an organobromine compound, a xanthene dye, a member of benzoic acids and an arylmercury compound. It derives from a fluorescein. It is a conjugate acid of a 2,7-dibromo-4-hydroxymercurifluorescein(2-).


The molecule <smiles>O=C1N2[C@@H](C(=O)N[C@@H]1C(C)C)CCC2</smiles> <smiles>O=C1N2[C@@H](C(=O)N[C@@H]1C(C)C)CCC2</smiles> is Cyclo(D)-Pro-(D)-Val. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[O-]C(CC/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\CCCCC)O)=O</smiles> <smiles>[O-]C(CC/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\CCCCC)O)=O</smiles> is A hydroxydocosapentaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14S,16Z)-14-hydroxydocosapentaenoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxydocosapentaenoate .


The molecule <smiles>CCN(CC)C1=CC=C(C=C1)N=NC2=CC=CC=C2</smiles> is an azobenzene that is N,N-diethylaniline substituted at position 4 by a phenylazo group. It has a role as a dye and a mutagen. It is a member of azobenzenes, a tertiary amino compound and a substituted aniline.


The molecule <smiles>CCC(=O)N1CC[C@@H](C1)NC1=C2CN(CCC2=NC=N1)C1=CC(=C(OC)N=C1)C(F)(F)F</smiles> <smiles>CCC(=O)N1CC[C@@H](C1)NC1=C2CN(CCC2=NC=N1)C1=CC(=C(OC)N=C1)C(F)(F)F</smiles> is A pyridopyrimidine that is 5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine substituted by [(3S)-1-propanoylpyrrolidin-3-yl]amino and 6-methoxy-5-(trifluoromethyl)pyridin-3-yl groups at positions 4 and 6, respectively. It has the role of EC 2.7.1.153 (phosphatidylinositol-4,5-bisphosphate 3-kinase) inhibitor . It has the role of immunomodulator . It is also related to or classified as tertiary carboxamide  .   It is also related to or classified as organofluorine compound  .  It is also related to or classified as pyridopyrimidine  . It is also related to or classified as pyridines , aromatic ether , pyrrolidines , secondary amino compound .


The molecule <smiles>COc1cc2CC[NH+](C)[C@@H](Cc3ccc(O)cc3)c2cc1O</smiles> <smiles>COc1cc2CC[NH+](C)[C@@H](Cc3ccc(O)cc3)c2cc1O</smiles> is the conjugate acid of (S)-N-methylcoclaurine; major species at pH 7.3. It is a conjugate acid of (S)-N-methylcoclaurine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CNC3=O)COP(=O)(O)OP(=O)(O)O)O</smiles> is a deoxyinosine phosphate compound having a diphosphate group at the 5'-position. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purine 2'-deoxyribonucleoside 5'-diphosphate and a deoxyinosine phosphate. It derives from an IMP. It is a conjugate acid of a 2'-deoxyinosine 5'-diphosphate(3-).


The molecule <smiles>C/C=C\\1/CN2[C@H]3C[C@@H]1[C@H]([C@@H]2CC4=C3NC5=C4C=C(C=C5)O)CO</smiles> is an indole alkaloid that is sarpagan bearing hydroxy groups at positions 10 and 17. It is an indole alkaloid, a tertiary amino compound, a secondary amino compound, a member of phenols and a primary alcohol. It derives from a hydride of a sarpagan.


The molecule <smiles>CCc1cccc(C)c1</smiles> <smiles>CCc1cccc(C)c1</smiles> is A derivative of toluene bearing an additional ethyl substituent at position 3. It is also related to or classified as toluenes .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=3C(NC2)=CC=CC3)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C=3C(NC2)=CC=CC3)CO</smiles> is this compound belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. It is also related to or classified as glycoside  . It is also related to or classified as indoles .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=3NC(=O)C(C3C=CC2)CC(O)=O)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=3NC(=O)C(C3C=CC2)CC(O)=O)CO</smiles> is A member of the class of oxindoles that is 7-hydroxy-2-oxindole-3-acetic acid in which the phenolic hydrogen has been replaced by a beta-D-glucosyl residue. It has the role of Arabidopsis thaliana metabolite . Its functional parent is 2-oxindole-3-acetic acid . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as oxindoles , monosaccharide derivative .


The molecule <smiles>C[C@H](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)[O-])O)O)O)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]([C@H]5[C@@]4(CC[C@H](C5)O)C)O)C</smiles> is a steroid glucuronide anion that is the conjugate base of hyodeoxycholic acid 24-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a hyodeoxycholic acid 24-O-(beta-D-glucuronide).


The molecule <smiles>[H]C(=Cc1ccccc1C#N)C(O)=O</smiles> <smiles>[H]C(=Cc1ccccc1C#N)C(O)=O</smiles> is A cinnamic acid derivative having a cyano substituent at the 2-position of the phenyl ring. It is a conjugate acid of 2-cyanocinnamate . It is also related to or classified as cinnamic acids .


The molecule <smiles>C(C(O)=O)CCCCC(/C=C/C=C\C/C=C\C/C=C\C/C=C\CC)O</smiles> <smiles>C(C(O)=O)CCCCC(/C=C/C=C\C/C=C\C/C=C\C/C=C\CC)O</smiles> is A hydroxydocosapentaenoic acid that consists of (8E,10Z,13Z,16Z,19Z)-docosapentaenoic acid carrying a hydroxy substituent at position 7. An intermediate of specialised proresolving mediators. It has the role of human xenobiotic metabolite . Its functional parent is (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid . It is a conjugate acid of (8E,10Z,13Z,16Z,19Z)-7-hydroxydocosapentaenoate . It is also related to or classified as hydroxydocosapentaenoic acid .


The molecule <smiles>CCC(=O)C1=CC=C(C)O1</smiles> <smiles>CCC(=O)C1=CC=C(C)O1</smiles> is A member of the class of furans that is furan substituted by propionyl and methyl groups at positions 2 and 5, respectively. It is a flavouring agent found in sesame seed oil and coffee. It has the role of flavouring agent . It has the role of plant metabolite . It has the role of human metabolite . It is also related to or classified as furans , aromatic ketone .


The molecule <smiles>CC(C)(C)[Si]([18F])(C1=CC=C(C=C1)C(=O)NC[C@@H](NC(=O)CC[C@H](N1CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC1)C(O)=O)C(=O)N[C@H](CCCCNC(=O)CCC(=O)NCCC[C@@H](NC(=O)CC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(C)(C)C</smiles> <smiles>CC(C)(C)[Si]([18F])(C1=CC=C(C=C1)C(=O)NC[C@@H](NC(=O)CC[C@H](N1CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC1)C(O)=O)C(=O)N[C@H](CCCCNC(=O)CCC(=O)NCCC[C@@H](NC(=O)CC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(C)(C)C</smiles> is an (18)F radiopharmaceutical which is used as a radioactive diagnostic agent for positron emission tomography (PET) of prostate-specific membrane antigen positive lesions in men with prostate cancer. It has the role of radioactive imaging agent . It is a conjugate acid of flotufolastat F-18(9-) . It is also related to or classified as secondary carboxamide  . It is also related to or classified as benzamides , crown amine , organosiloxane , (18)F radiopharmaceutical .


The molecule <smiles>CC(=CC(=O)CC(=C)C=C)C</smiles> is a member of the class of monoterpene ketones that is octa-2,7-dien-4-one substituted at positions 2 and 6 by methyl and methylidene groups respectively. It has a role as a plant metabolite and an animal metabolite. It is an enone and a monoterpene ketone.


The molecule <smiles>O=C(O)C1=CC=C(NC(C(O)C2=CC=C3C(C)(C)CCC(C)(C)C3=C2)=O)C(F)=C1</smiles> <smiles>O=C(O)C1=CC=C(NC(C(O)C2=CC=C3C(C)(C)CCC(C)(C)C3=C2)=O)C(F)=C1</smiles> is bMS961 is a selective retinoic acid receptor gamma (RARgamma) agonist. It is also related to or classified as organic molecular entity .


The molecule <smiles>OC(O)(C(O)=O)C(O)=O</smiles> <smiles>OC(O)(C(O)=O)C(O)=O</smiles> is this compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. It is also related to or classified as dicarboxylic acid , 1,1-diol .


The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)COC(\C=C\C2=CC(=C(C(=C2)OC)O)OC)=O)S/C(=N\S(O)(=O)=O)/CCC=CS(=O)C</smiles> <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)COC(\C=C\C2=CC(=C(C(=C2)OC)O)OC)=O)S/C(=N\S(O)(=O)=O)/CCC=CS(=O)C</smiles> is A glucosinolic acid that is glucoraphenin in which the hydroxy hydrogen at position 6 on the glucose fragment has been replaced by a sinapoyl group. It has the role of Arabidopsis thaliana metabolite . Its functional parent is trans-sinapic acid . Its functional parent is glucoraphenin . It is also related to or classified as sulfoxide  .  It is also related to or classified as glucosinolic acid  . It is also related to or classified as cinnamate ester .


The molecule <smiles>C(C(O)=O)CCCCC(/C=C/C=C\C/C=C\C=C\C(C/C=C\CC)OO)OO</smiles> <smiles>C(C(O)=O)CCCCC(/C=C/C=C\C/C=C\C=C\C(C/C=C\CC)OO)OO</smiles> is A hydroperoxydocosapentaenoic acid that is (8E,10Z,13Z,15E,19Z)-docosapentaenooic acid carrying two hydroperoxy substituents at positions 7 and 17. An intermediate of specialised proresolving mediators. It has the role of human xenobiotic metabolite . Its functional parent is (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid . It is a conjugate acid of (8E,10Z,13Z,15E,19Z)-7,17-bis(hydroperoxy)docosapentaenoate . It is also related to or classified as hydroperoxydocosapentaenoic acid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](CCCCCCCCCCCC(C)C)O</smiles> is a beta-D-glucosylceramide in which a beta-D-glucosyl residue attached to the primary hydroxyl group of N-tricosanoyl-15-methylhexadecasphinganine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 15-methylhexadecasphinganine and a tricosanoic acid.


The molecule <smiles>CC(C)NC(=O)N1[C@H]([C@H](C12CN(C2)C(=O)CC3=CN=CC=C3)C4=CC=CC=C4)CO</smiles> <smiles>CC(C)NC(=O)N1[C@H]([C@H](C12CN(C2)C(=O)CC3=CN=CC=C3)C4=CC=CC=C4)CO</smiles> is (2R,3R)-2-(hydroxymethyl)-6-[1-oxo-2-(3-pyridinyl)ethyl]-3-phenyl-N-propan-2-yl-1,6-diazaspiro[3.3]heptane-1-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C12C3N(C4C(N3[N+](=O)[O-])N(C(N1[N+](=O)[O-])C(N2[N+](=O)[O-])N4[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]</smiles> is a polycyclic cage that is hexaazaisowurtzitane in which all six amino hydrogens are replaced by nitro groups. It has a role as an explosive. It is a N-nitro compound and a polycyclic cage.


The molecule <smiles>O(C1=C(C(O)=C(COC)C(=C1)CO)C/C=C(/C/C=C/C(OC)(C)C)\C)C</smiles> <smiles>O(C1=C(C(O)=C(COC)C(=C1)CO)C/C=C(/C/C=C/C(OC)(C)C)\C)C</smiles> is Hericenol D. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>Clc1ccc(NCC(=O)NC2C=Cc3ccc(cc3C2=O)S(=O)(=O)Nc2ccc(Cl)cc2Cl)c(Cl)c1</smiles> <smiles>Clc1ccc(NCC(=O)NC2C=Cc3ccc(cc3C2=O)S(=O)(=O)Nc2ccc(Cl)cc2Cl)c(Cl)c1</smiles> is A naphthalen-1-one having an N-2,4-dichlorophenylglycinamido group at the 2-position and a [(2,4-dichlorophenyl)amino]sulfonyl group at the 7-position. It is also related to or classified as dichlorobenzene  .  It is also related to or classified as sulfonamide  . It is also related to or classified as naphthalenone .


The molecule <smiles>[O-]I(=O)(=O)=O</smiles> <smiles>[O-]I(=O)(=O)=O</smiles> is A monovalent inorganic anion obtained by deprotonation of periodic acid. It is also related to or classified as iodine oxoanion , monovalent inorganic anion .


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)NC(=O)CCCCCCCCCCCCCCC/C=C\\CCCCCCCC)O</smiles> is a beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine in which the acyl group specified is (17Z)-hexacosenoyl. It has a role as a mouse metabolite. It derives from a (17Z)-hexacosenoic acid.


The molecule <smiles>OC(CC(O)=O)C(OC)=O</smiles> <smiles>OC(CC(O)=O)C(OC)=O</smiles> is this compound belongs to the class of organic compounds known as beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. It is also related to or classified as carboxylic ester  . It is also related to or classified as 3-hydroxy carboxylic acid .


The molecule <smiles>C(#[N+][O-])CCCCCSC</smiles> <smiles>C(#[N+][O-])CCCCCSC</smiles> is A nitrile oxide that is pentane in which two of the terminal methyl hydrogens at positions 1 and 5 have been replaced by oxidonitrile and methylsulfanyl groups. It has the role of Arabidopsis thaliana metabolite . It is also related to or classified as nitrile oxide  . It is also related to or classified as methyl sulfide  .


The molecule <smiles>CCOC(=O)C1=C(N(C(=O)NC1C2=C(N(N=C2C)C3=CC=C(C=C3)C)Cl)C)C</smiles> <smiles>CCOC(=O)C1=C(N(C(=O)NC1C2=C(N(N=C2C)C3=CC=C(C=C3)C)Cl)C)C</smiles> is 6-[5-chloro-3-methyl-1-(4-methylphenyl)-4-pyrazolyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid ethyl ester. It is also related to or classified as pyrazoles , ring assembly .


The molecule <smiles>C(C(O)=O)C/C=C\C[C@@H](/C=C/C=C\C/C=C\C=C\[C@H](C/C=C\CC)OO)OO</smiles> <smiles>C(C(O)=O)C/C=C\C[C@@H](/C=C/C=C\C/C=C\C=C\[C@H](C/C=C\CC)OO)OO</smiles> is A docosanoid that is (4Z,8E,10Z,13Z,15E,19Z)-docosahexaenoic acid carrying two hydroperoxy substituents at the 7S- and 17S-positions. It has the role of human xenobiotic metabolite . Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid . It is a conjugate acid of (7S,17S)-bis(hydroperoxy)-(4Z,8E,10Z,13Z,15E,19Z)-docosahexaenoate .  It is also related to or classified as hydroperoxy polyunsaturated fatty acid  . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as docosanoid .


The molecule <smiles>CCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 18 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.


The molecule <smiles>C1CC[C@@]2([C@](C1)([H])NCCN[C@@]3(CCCC[C@@]3([H])NCC4=CC=CC(CN2)=N4)[H])[H].[Cl-].[Cl-].[Mn+2]</smiles> <smiles>C1CC[C@@]2([C@](C1)([H])NCCN[C@@]3(CCCC[C@@]3([H])NCC4=CC=CC(CN2)=N4)[H])[H].[Cl-].[Cl-].[Mn+2]</smiles> is imisopasem manganese. It has the role of radical scavenger . It has the role of enzyme mimic . It is also related to or classified as organic molecular entity .


The molecule <smiles>CC[N+](=C1C=CC2=NC3=C(C=C(C(=C3)C)N)OC2=C1)CC</smiles> is an organic cation that is phenoxazin-5-ium substituted by methyl, amino and diethylamino groups at positions 2, 3 and 7 respectively. The tetrachlorozincate salt salt is the histological dye 'brilliant cresyl blue'.


The molecule <smiles>CCN(CC)CC\N=C(\C=1C(C)=C(\C(\[H])=C/2\C=3C=C(C=CC3N=C2O)F)NC1C)/O.C([C@@]([H])(C(=O)O)O)C(=O)O</smiles> <smiles>CCN(CC)CC\N=C(\C=1C(C)=C(\C(\[H])=C/2\C=3C=C(C=CC3N=C2O)F)NC1C)/O.C([C@@]([H])(C(=O)O)O)C(=O)O</smiles> is sunitinib malate. It has the role of antineoplastic agent . It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>[H]\C(C)=C(\C)C(O)=O</smiles> <smiles>[H]\C(C)=C(\C)C(O)=O</smiles> is A 2-methylbut-2-enoic acid having its double bond in trans-configuration. It has the role of plant metabolite . Its functional parent is crotonic acid . It is also related to or classified as 2-methylbut-2-enoic acid  .


The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CCCC([O-])=O</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CCCC([O-])=O</smiles> is pentaanion of 3-hydroxypimeloyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is also related to or classified as omega-carboxy-(fatty acyl)-CoA(5-)  . It is also related to or classified as omega-carboxyacyl-CoA(5-)  .


The molecule <smiles>NC(=O)CC[C@H]([NH3+])C(O)=O</smiles> <smiles>NC(=O)CC[C@H]([NH3+])C(O)=O</smiles> is an optically active form of glutaminium having L-configuration. It is a conjugate acid of L-glutamine . It is also related to or classified as glutaminium  .


The molecule <smiles>CC1=CC(=C(C=C1)C2=NC(C(=O)N2)(C)C(C)C)C(=O)O</smiles> is an imidazolone that is 1,5-dihydro-4H-imidazol-4-one which is substituted at position 2 by a 2-carboxy-4-methylphenyl group, and at position 5 by methyl and isopropyl groups. It is an imidazolone and a member of benzoic acids.


The molecule <smiles>O1C23C4C5(C(C2C(CCC3)(C1=O)C(O)=O)C(O)=O)CC(O)(CC4)C(C5)=C</smiles> <smiles>O1C23C4C5(C(C2C(CCC3)(C1=O)C(O)=O)C(O)=O)CC(O)(CC4)C(C5)=C</smiles> is Gibberellin A21. It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .


The molecule <smiles>O1[C@@H]([C@@H](O[C@@H]2OC(=C(O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@@H](NS(O)(=O)=O)C1O)COS(O)(=O)=O</smiles> <smiles>O1[C@@H]([C@@H](O[C@@H]2OC(=C(O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@@H](NS(O)(=O)=O)C1O)COS(O)(=O)=O</smiles> is an amino disaccharide consisting of alpha-L-threo-hex-4-enopyranuronic acid and 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranose joined in sequence by a (1->4) glycosidic bond.  It is also related to or classified as enol  . It is also related to or classified as monocarboxylic acid , sulfamic acids , oligosaccharide sulfate , disaccharide derivative .


The molecule <smiles>OC=1CCCCC1</smiles> <smiles>OC=1CCCCC1</smiles> is this compound belongs to the class of organic compounds known as enols. These are compounds containing the enol functional group, with the structure HO(R)C=CR'. Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. It is also related to or classified as enol  .


The molecule <smiles>S1C(=NC=C1)C=2C3=C(NC2)C=C(OC)C=C3</smiles> <smiles>S1C(=NC=C1)C=2C3=C(NC2)C=C(OC)C=C3</smiles> is an indole phytoalexin that is camalexin in which the hydrogen at position 6 on the indole fragment has been replaced by a methoxy group. It has the role of Arabidopsis thaliana metabolite . Its functional parent is camalexin . It is also related to or classified as indole phytoalexin , aromatic ether , 1,3-thiazoles .


The molecule <smiles>C1CC[NH+](CC1)C1(CCCCC1)c1cc2ccccc2s1</smiles> <smiles>C1CC[NH+](CC1)C1(CCCCC1)c1cc2ccccc2s1</smiles> is an organic cation that is the conjugate acid of 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine, arising from protonation of the tertiary amino function. It is a conjugate acid of 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>C1=CC(=C(C(=C1)O)O)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O</smiles> is a catechol-type siderophore with a structure of D-lysyl-L-serine substituted on N(2) of the lysyl residue by a 2,3-dihydroxybenzoyl group. It is produced by the Gram-negative bacillus Dickeya dadantii (previously known as Erwinia chrysanthem). Only the catecholate hydroxyl groups participate in metal coordination, so chrysobactin cannot provide full 1:1 coordination of Fe(III); at neutral pH and concentrations of about 0.1 mM, ferric chrysobactin exists as a mixture of bis and tris complexes. It has a role as a siderophore and a bacterial metabolite. It is a member of catechols, a dipeptide, a monocarboxylic acid, a primary alcohol and a primary amino compound.


The molecule <smiles>C(\CC)=C\C/C=C\C/C=C\C/C=C\C=C\C(CCCC(=O)O)=O</smiles> <smiles>C(\CC)=C\C/C=C\C/C=C\C/C=C\C=C\C(CCCC(=O)O)=O</smiles> is an icosanoid that is (6E,8Z,11Z,14Z,17Z)-icosapentaenoic acid carrying an oxo substituent at position 5. An intermediate of specialised proresolving mediators. Its functional parent is all-cis-5,8,11,14,17-icosapentaenoic acid . It is a conjugate acid of (6E,8Z,11Z,14Z,17Z)-5-oxoicosapentaenoate . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as icosanoid  .  It is also related to or classified as enone  . It is also related to or classified as polyunsaturated fatty acid , oxo fatty acid .


The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)(OC[C@@H]8[C@H]([C@H]([C@@H](O8)N9C=NC2=C(N=CN=C29)N)O)OP(=O)(OC[C@@H]2[C@H]([C@H]([C@@H](O2)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(OC[C@@H]2[C@H]([C@H]([C@@H](O2)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(OC[C@@H]2[C@H]([C@H]([C@@H](O2)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O1)[O-])[O-])[O-])[O-])[O-])[O-]</smiles> is cyclic hexaadenylate; major species at pH 7.3. It is a cyclic oligonucleotide, an organophosphate oxoanion and an adenyl ribonucleotide.


The molecule <smiles>O=C(NC1=C(OC)C=C(O)C(=C1)[C@H](/C=C/C=C(/C=C\C)\CO)[C@H](O)C)C</smiles> <smiles>O=C(NC1=C(OC)C=C(O)C(=C1)[C@H](/C=C/C=C(/C=C\C)\CO)[C@H](O)C)C</smiles> is Penicilquei B. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C=1C=C(C=CC1Cl)\N=C(\C2=CC=C([N+]([O-])=O)O2)/O</smiles> <smiles>C=1C=C(C=CC1Cl)\N=C(\C2=CC=C([N+]([O-])=O)O2)/O</smiles> is lCS3 is a reversible and uncompetitive glutathione disulfide reductase (GSR) and thioredoxin reductase 1 (TXNRD1) inhibitor (IC50=3.3 uM and 3.8 uM, respectively). LCS3 shows anti-tumor activity, and induces apoptosis. LCS3 can be used in lung adenocarcinoma (LUAD) research. It is also related to or classified as organic molecular entity .


The molecule <smiles>OCC(CO)(CO)NCCS(O)(=O)=O</smiles> <smiles>OCC(CO)(CO)NCCS(O)(=O)=O</smiles> is A Good's buffer substance, pKa = 7.5 at 20 degreeC. Its functional parent is taurine . It is also related to or classified as ethanolamines , amino sulfonic acid , TES .


The molecule <smiles>CC1=CC2=C(C(=C1)[O-])C(=O)C3=C(C2=O)C=C(C=C3OC)O</smiles> is the conjugate base of questin arising from selective deprotonation of the 2-hydroxy group. It is a conjugate base of a questin.


The molecule <smiles>CCCCCC(=O)CC</smiles> is a dialkyl ketone that is octane in which the two methylene protons at position 3 have been replaced by an oxo group. It has a role as a human urinary metabolite, an insect attractant, a fungal metabolite, an antifeedant, a plant metabolite and a biomarker. It derives from a hydride of an octane.


The molecule <smiles>O1OC(=O)[C@H](N)CCC(OOC(=O)CCC(N)C1=O)=O</smiles> <smiles>O1OC(=O)[C@H](N)CCC(OOC(=O)CCC(N)C1=O)=O</smiles> is Glutamic acid glutamate. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>OC(=O)C1NC(=O)NC1</smiles> <smiles>OC(=O)C1NC(=O)NC1</smiles> is this compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Its functional parent is alpha-amino acid . It is also related to or classified as monocarboxylic acid , ureas , imidazolidinone .


The molecule <smiles>C(C(CC=1C=CC=CC1)NC(=O)CC2=CNC=3C=C(C=CC23)O)(O)=O</smiles> <smiles>C(C(CC=1C=CC=CC1)NC(=O)CC2=CNC=3C=C(C=CC23)O)(O)=O</smiles> is an N-acyl-amino acid obtained by formal condensation of the carboxy group of 6-hydroxyindole-3-acetic acid with the amino group of phenylalanine. It has the role of Arabidopsis thaliana metabolite . Its functional parent is indole-3-acetic acid . It is also related to or classified as secondary carboxamide  . It is also related to or classified as phenylalanine derivative , N-acyl-amino acid , hydroxyindoles .


The molecule <smiles>O=C1NC(CC2=CC=C(OC)C=C2)C3C14C(OC(=O)C)C=CC(O)(CC(CC=CC4C(O)C(=C)C3C)C)C</smiles> <smiles>O=C1NC(CC2=CC=C(OC)C=C2)C3C14C(OC(=O)C)C=CC(O)(CC(CC=CC4C(O)C(=C)C3C)C)C</smiles> is Pyrichalasin H. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .


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


The molecule <smiles>C[C@H](C[C@H](C)OC(=O)CC(=O)C1=CC(=C(C=C1)O)O)/C=C(\\C)/C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CC2=C(NC3=CC=CC=C32)Br)C(=O)N</smiles> is a depsipeptide isolated from Jaspis splendens. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a depsipeptide, a member of indoles, an organobromine compound, a member of catechols and a carboxylic ester.


The molecule <smiles>OC(CC/C=C\C/C=C\C[C@H](\C=C\C=C\C=C/[C@H](C/C=C\CCO)O)O)=O</smiles> <smiles>OC(CC/C=C\C/C=C\C[C@H](\C=C\C=C\C=C/[C@H](C/C=C\CCO)O)O)=O</smiles> is A docosanoid that is protectin D1 in which one of the terminal methyl hydrogens has been replaced by a hydroxy group. An intermediate of specialised proresolving mediators. It has the role of specialised pro-resolving mediator . It has the role of anti-inflammatory agent . It has the role of human xenobiotic metabolite . Its functional parent is protectin D1 . It is a conjugate acid of 22-hydroxyprotectin D1(1-) .  It is also related to or classified as omega-hydroxy-long-chain fatty acid  . It is also related to or classified as hydroxy polyunsaturated fatty acid , protectin , docosanoid .


The molecule <smiles>O1C(CCC2=C1C(O)=C(OC)C=C2)C=3C(O)=C(OC)C(OC)=C(OC)C3</smiles> <smiles>O1C(CCC2=C1C(O)=C(OC)C=C2)C=3C(O)=C(OC)C(OC)=C(OC)C3</smiles> is 2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CNc1ccccc1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CNc1ccccc1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an aroyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of N-methylanthranilic acid. Its functional parent is coenzyme A . Its functional parent is N-methylanthranilic acid . It is a conjugate acid of N-methylanthraniloyl-CoA(4-) . It is also related to or classified as aroyl-CoA .


The molecule <smiles>C(=C\\O)\\O</smiles> is a diol that is ethene substituted at positions 1 and 2 by hydroxy groups (the Z-geoisomer). It is an enol and a diol. It derives from an ethene. It is a tautomer of a glycolaldehyde.


The molecule <smiles>[NH4+].[NH4+].OP(=O)([O-])[O-]</smiles> is an inorganic phosphate, being the diammonium salt of phosphoric acid. It has a role as a fertilizer. It is an inorganic phosphate and an ammonium salt.


The molecule <smiles>O1C23C4C5(C(C2C(C(O)C=C3)(C1=O)C)C(O)=O)CC(O)(C(O)C4)C(C5)=C</smiles> <smiles>O1C23C4C5(C(C2C(C(O)C=C3)(C1=O)C)C(O)=O)CC(O)(C(O)C4)C(C5)=C</smiles> is Gibberellin A87. It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .


The molecule <smiles>O(C(=O)/C=C\C1=CC(O)=C(O)C=C1)[C@@]2(C[C@](O)(C[C@]([C@@]2(O)[H])(O)[H])C(O)=O)[H]</smiles> <smiles>O(C(=O)/C=C\C1=CC(O)=C(O)C=C1)[C@@]2(C[C@](O)(C[C@]([C@@]2(O)[H])(O)[H])C(O)=O)[H]</smiles> is this compound belongs to the class of organic compounds known as quinic acids and derivatives. These are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, and 5, as well as a carboxylic acid at position 1.     It is also related to or classified as tertiary alcohol  . It is also related to or classified as catechols  . It is also related to or classified as cyclohexanols , polyol , quinic acid , styrenes , cinnamate ester .


The molecule <smiles>COC1=CC=CC2=C1C(=CN2)CN=C=S</smiles> <smiles>COC1=CC=CC2=C1C(=CN2)CN=C=S</smiles> is A member of the class of indoles that is 1H-indole carrying isothiocyanatomethyl and methoxy substituents at positions 3 and 4 respectively. It has the role of Arabidopsis thaliana metabolite .   It is also related to or classified as isothiocyanate  . It is also related to or classified as indoles , aromatic ether .


The molecule <smiles>COC1=CC=CC=C1/C=C/C(=O)O</smiles> is a member of the class of cinnamic acids that is trans-cinnamic acid carrying a methoxy substituent at position 2 on the benzene ring. It has a role as a Brassica napus metabolite and an EC 1.14.18.1 (tyrosinase) inhibitor. It is a member of cinnamic acids and a monomethoxybenzene. It derives from a trans-cinnamic acid.


The molecule <smiles>N[C@@H](CCONC(N)=N)C(O)=O</smiles> <smiles>N[C@@H](CCONC(N)=N)C(O)=O</smiles> is A non-proteinogenic L-alpha-amino acid that is L-homoserine substituted at oxygen with a guanidino (carbamimidamido) group. Although structurally related to L-arginine, it is non-proteinogenic. It has the role of phytogenic insecticide . It has the role of plant metabolite . Its functional parent is L-homoserine . It is also related to or classified as non-proteinogenic L-alpha-amino acid .


The molecule <smiles>C(CNC(C1=CC=CC=C1)C1=CC=CC=C1)NC(C1=CC=CC=C1)C1=CC=CC=C1</smiles> <smiles>C(CNC(C1=CC=CC=C1)C1=CC=CC=C1)NC(C1=CC=CC=C1)C1=CC=CC=C1</smiles> is A diamine that is ethane-1,2-diamine in which both amino groups are substituted by diphenylmethyl groups. It is an allosteric agonist of the metabotropic glutamate receptor 7 (mGluR7). It has the role of metabotropic glutamate receptor agonist . It has the role of neuroprotective agent .  It is also related to or classified as diamine  . It is also related to or classified as benzenes , secondary amino compound , diarylmethane .


The molecule <smiles>C=1(C=C(C(=C(C1)Br)O)O)C(O)=O</smiles> <smiles>C=1(C=C(C(=C(C1)Br)O)O)C(O)=O</smiles> is A dihydroxybenzoic acid that is 4,5-dihydroxybenzoic acid carrying an additional bromo substituent at position 3. It has the role of marine xenobiotic metabolite . It has the role of algal metabolite . Its functional parent is benzoic acid . It is a conjugate acid of 3-bromo-4,5-dihydroxybenzoate . It is also related to or classified as dihydroxybenzoic acid , bromobenzenes .


The molecule <smiles>CC1(C2=CC=C(/C=C/C3=C(C=C(C=C3)C(O)=O)Cl)C=C2C(C4=CC=CC=C4)=CC1)C</smiles> <smiles>CC1(C2=CC=C(/C=C/C3=C(C=C(C=C3)C(O)=O)Cl)C=C2C(C4=CC=CC=C4)=CC1)C</smiles> is bMS641 (BMS-209641) is a selective RARbeta agonist. It is also related to or classified as organic molecular entity .


The molecule <smiles>O=C1C=2OCC=3C=C(C)C=C(C3C2C(=O)C=4C1=C(O)C=CC4)O</smiles> <smiles>O=C1C=2OCC=3C=C(C)C=C(C3C2C(=O)C=4C1=C(O)C=CC4)O</smiles> is Lagumycin B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>ON(O)[C@@H](Cc1ccccc1)C(O)=O</smiles> <smiles>ON(O)[C@@H](Cc1ccccc1)C(O)=O</smiles> is N,N-dihydroxy-L-phenylalanine. It is a conjugate acid of N,N-dihydroxy-L-phenylalaninate . It is also related to or classified as N,N-dihydroxy-alpha-amino acid , L-phenylalanine derivative .


The molecule <smiles>CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3CC4=C(C=CO4)[C@@H]5[C@@H]3[C@H]([C@@H]2OC(=O)C)OC5=O)C)O)(C)C</smiles> is a diterpenoid lactone isolated from the seed kernels of Caesalpinia crista that has been found to exhibit antimalarial activity. It has a role as a metabolite and an antimalarial. It is an acetate ester, a cyclic ether, a tertiary alcohol and a diterpene lactone.


The molecule <smiles>O([C@@H]1[C@@H](NC(=O)C)C(O[C@@H]([C@H]1O)CO)O)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2NC(=O)C)CO</smiles> <smiles>O([C@@H]1[C@@H](NC(=O)C)C(O[C@@H]([C@H]1O)CO)O)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2NC(=O)C)CO</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-alpha-D-glucopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. Its functional parent is N-acetyl-alpha-D-galactosamine . Its functional parent is N-acetyl-D-glucosamine . It is also related to or classified as acetamides , amino disaccharide .


The molecule <smiles>C1=C2[C@]3(CC[C@]4([C@]([C@@]3(CCC2=C(C(=C1)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)[H])(CC[C@@H]4O)[H])C)[H]</smiles> <smiles>C1=C2[C@]3(CC[C@]4([C@]([C@@]3(CCC2=C(C(=C1)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)[H])(CC[C@@H]4O)[H])C)[H]</smiles> is A steroid glucuronide anion that is the conjugate base of 4-hydroxy-17beta-estradiol 4-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as beta-D-glucosiduronate  . It is also related to or classified as steroid glucosiduronic acid anion .


The molecule <smiles>COc1cc(C=CC)cc(C)c1O</smiles> <smiles>COc1cc(C=CC)cc(C)c1O</smiles> is an isoeugenol derivative carrying a 6-methyl substituent. Its functional parent is isoeugenol . It is also related to or classified as phenylpropanoid .


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)CO)O)O)O)O</smiles> is an amino trisaccharide consisting of an N-acetyl-alpha-neuraminyl residue attached to the galactose residue of N-acetyllactosamine via an alpha-(2->6)-linkage. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide. It is a conjugate acid of an alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine(1-).


The molecule <smiles>C=1(C=CC(=C(C1)Br)O)C(O)=O</smiles> <smiles>C=1(C=CC(=C(C1)Br)O)C(O)=O</smiles> is A monohydroxybenzoic acid that is 4-hydroxybenzoic acid carrying an additional bromo substituent at position 3. It has the role of bacterial xenobiotic metabolite . It has the role of algal metabolite . Its functional parent is benzoic acid . It is a conjugate acid of 3-bromo-4-hydroxybenzoate . It is also related to or classified as monohydroxybenzoic acid , bromobenzenes .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</smiles> is 4-fluoro-N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=C(N=CN1C2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)CC(=O)[O-]</smiles> is trianion of [1-(5-phosphoribosyl)imidazol-4-yl]acetic acid arising from deprotonation of the carboxy and phosphate groups; major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a [1-(5-phosphoribosyl)imidazol-4-yl]acetic acid.


The molecule <smiles>ON[C@@H](Cc1c[nH]c2ccccc12)C(O)=O</smiles> <smiles>ON[C@@H](Cc1c[nH]c2ccccc12)C(O)=O</smiles> is N-hydroxy-L-tryptophan. It is a conjugate acid of N-hydroxy-L-tryptophanate . It is also related to or classified as hydroxy-L-tryptophan .


The molecule <smiles>FC1=C(N2CCN(C)CC2)C=3OC[C@H](C)N4C3C(=C1)C(=O)C(C(=O)OC)=C4</smiles> <smiles>FC1=C(N2CCN(C)CC2)C=3OC[C@H](C)N4C3C(=C1)C(=O)C(C(=O)OC)=C4</smiles> is Ofloxacin methyl ester.  It is also related to or classified as organofluorine compound  . It is also related to or classified as quinolone .


The molecule <smiles>CCCCCCCCCCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC</smiles> is a tertiary amine consisting of three dodecyl groups attached to a central nitrogen. It has a role as a mouse metabolite, a rat metabolite and an ionophore.


The molecule <smiles>O1C[C@]23[C@]4([C@@]5([C@H]([C@@]2([C@@](CCC3)(C1=O)C)[H])C(O)=O)C[C@@](O)([C@@H](O)C4)C(C5)=C)[H]</smiles> <smiles>O1C[C@]23[C@]4([C@@]5([C@H]([C@@]2([C@@](CCC3)(C1=O)C)[H])C(O)=O)C[C@@](O)([C@@H](O)C4)C(C5)=C)[H]</smiles> is Gibberellin A124. It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .


The molecule <smiles>[C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)OC=2C(=C3C([C@]4(CC[C@]5([C@]([C@@]4(CC3)[H])(CC[C@@H]5O)[H])C)[H])=CC2)O)O)O)O)C(=O)[O-]</smiles> <smiles>[C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)OC=2C(=C3C([C@]4(CC[C@]5([C@]([C@@]4(CC3)[H])(CC[C@@H]5O)[H])C)[H])=CC2)O)O)O)O)C(=O)[O-]</smiles> is A steroid glucuronide anion that is the conjugate base of 4-hydroxy-17beta-estradiol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as beta-D-glucosiduronate  . It is also related to or classified as steroid glucosiduronic acid anion .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is an N-acylphytosphingosine-1-phosphoethanolamine in which the N-acyl group is specified as hexadecanoyl. It derives from a hexadecanoic acid and a phytosphingosine. It is a tautomer of a N-hexadecanoylphytosphingosine-1-phosphoethanolamine zwitterion.


The molecule <smiles>C([C@@H](C(=O)[O-])[NH3+])SCC(=O)[O-]</smiles> is the conjugate base of S-carboxymethyl-L-cysteine having anionic carboxy groups and a protonated amino group; major species at pH 7.3. It is an alpha-amino-acid anion and a dicarboxylic acid anion. It is a conjugate base of a S-carboxymethyl-L-cysteine.


The molecule <smiles>S1[C@]23N(O[C@H]4[C@H](O)C=C[C@H]([C@]4(C2)O)O)C(=O)[C@@H]([C@H]1C5=C(O)C(OC)=C(OC)C=C5)N(C3=O)C</smiles> <smiles>S1[C@]23N(O[C@H]4[C@H](O)C=C[C@H]([C@]4(C2)O)O)C(=O)[C@@H]([C@H]1C5=C(O)C(OC)=C(OC)C=C5)N(C3=O)C</smiles> is Outovirin A. It is also related to or classified as organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>C(C(O)=O)CCCC/C=C\C/C=C\C\C=C/C=C/C(C/C=C\CC)=O</smiles> <smiles>C(C(O)=O)CCCC/C=C\C/C=C\C\C=C/C=C/C(C/C=C\CC)=O</smiles> is A docosanoid that is (7Z,10Z,13Z,15E,19Z)-docosapentaenoic acid carrying an oxo substituent at position 17. An intermediate of specialised proresolving mediators. It has the role of human xenobiotic metabolite . Its functional parent is (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid . It is a conjugate acid of (7Z,10Z,13Z,15E,19Z)-17-oxodocosapentaenoate .  It is also related to or classified as enone  . It is also related to or classified as docosanoid , oxo fatty acid .


The molecule <smiles>CCC1=CN=C(S1)N2[C@H]([C@H]([C@@H]2C#N)C3=CC=C(C=C3)C4=CCCC4)CO</smiles> <smiles>CCC1=CN=C(S1)N2[C@H]([C@H]([C@@H]2C#N)C3=CC=C(C=C3)C4=CCCC4)CO</smiles> is (2R,3S,4R)-3-[4-(1-cyclopentenyl)phenyl]-1-(5-ethyl-2-thiazolyl)-4-(hydroxymethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1[C@H]2[C@H]([C@H](N2C(=O)CN1C(=O)NC3=CC=C(C=C3)F)CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5</smiles> <smiles>C1[C@H]2[C@H]([C@H](N2C(=O)CN1C(=O)NC3=CC=C(C=C3)F)CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5</smiles> is (6R,7R,8S)-N-(4-fluorophenyl)-8-(hydroxymethyl)-2-oxo-7-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .