mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O</smiles> is an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester resulting from the formal esterification of the carboxy group of ascr#18 with the anomeric hydroxy group of beta-D-glucopyranose. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside and an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester. It derives from an ascr#18.
The molecule <smiles>[H][C@]12[C@@H](C)CCCCCCC[C@@]34O[C@@H]5[C@]6([H])[C@]7([H])O[C@]7(CO)[C@@H](O)[C@](O)(C(=O)[C@H]1C)[C@]2([H])[C@@]6(O3)[C@H](C)C[C@@]5(O4)C(C)=C</smiles> is wikstroelide E. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>ClC(=O)c1ccc(Cl)cc1</smiles> is an acyl chloride consisting of benzoyl chloride having a chloro substituent in the para-position. Its functional parent is 4-chlorobenzoic acid. It is also related to or classified as acyl chloride, monochlorobenzenes.
The molecule <smiles>S(=O)(CC1=NC=C(C(OC)=C1CO)C)C=2NC3=C(N2)C=CC(OC)=C3</smiles> is 3-Hydroxyomeprazole. It is also related to or classified as sulfoxide . It is also related to or classified as benzimidazoles.
The molecule <smiles>OC1CC=C(CC(=O)C([O-])=O)C=C1</smiles> is A 2-oxo monocarboxylic acid anion that is the conjugate base of 3,4-dihydro-4-hydroxyphenylpyruvic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is pyruvate. It is also related to or classified as 2-oxo monocarboxylic acid anion .
The molecule <smiles>COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O</smiles> is an anthocyanidin cation that is delphinidin carrying methyl substituents at positions 3' and 5'. It has a role as a biological pigment and a metabolite. It derives from a delphinidin. It is a conjugate acid of a malvidin(1-).
The molecule <smiles>C[C@H]1C[C@@]2(OC(=O)c3ccccc3)[C@H]([C@H]1O)[C@H](O)\C(C)=C/C[C@H]1[C@@H](\C=C(C)\C2=O)C1(C)C</smiles> is A lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It has the role of vasodilator agent. It is also related to or classified as benzoate ester, lathyrane diterpenoid.
The molecule <smiles>CCC(=O)CC(=O)C1=C(C2=C(C=C1CC(=O)[O-])C(=O)C3=C(C2=O)C(=CC=C3)O)[O-]</smiles> is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and 5-hydroxy groups of aklanonic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is an oxo monocarboxylic acid anion and a phenolate anion. It is a conjugate base of an aklanonate.
The molecule <smiles>[H][C@]12[C@@H](C)CCCCCCC[C@@]34O[C@@H]5[C@]6([H])[C@]7([H])O[C@]7(CO)[C@@H](O)[C@](O)(C(=O)[C@H]1C)[C@]2([H])[C@@]6(O3)[C@H](C)[C@@H](OC(C)=O)[C@@]5(O4)C(C)=C</smiles> is rel-1,2-Dihydro-5-hydroxy-9'S-methyl-6alpha,7alpha-epoxy-12beta-acetoxy-9,13,14-ortho-1alpha-decenoate-resiniferonol-10'-oic acid. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>OC(=O)CCc1ccccc1C(F)(F)F</smiles> is A monocarboxylic acid comprising propionic acid having a 2-(trifluoromethyl)phenyl group at the 3-position. Its functional parent is propionic acid. It is also related to or classified as monocarboxylic acid, (trifluoromethyl)benzenes.
The molecule <smiles>C(C(=O)C[NH3+])CC(=O)O</smiles> is A primary ammonium ion obtained by protonation of the amino group of 5-aminolevulinic acid. It is a conjugate acid of 5-aminolevulinic acid. It is also related to or classified as primary ammonium ion .
The molecule <smiles>CC1(C)[C@@H]2C[C@@H](O)[C@@]1(C)C(=O)C2</smiles> is A 6-hydroxycamphor that is (+)-camphor bearing a 6-endo-hydroxy substituent. It is also related to or classified as 6-hydroxycamphor .
The molecule <smiles>CC[C@H](C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]3([C@H]1[C@@]([C@@H](C[C@@H]3OC(=O)C)C)(C)C[C@@H](C4=CC(=O)OC4)OC(=O)/C(=C/C)/C)COC(=O)C</smiles> is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a butenolide, a diterpene lactone, an acetate ester and a spiro-epoxide.
The molecule <smiles>C[C@H]1C[C@@]2(OC(=O)\C=C\c3ccccc3)[C@H]([C@H]1O)[C@@H](O)C(=C)CC[C@H]1[C@@H](\C=C(C)\C2=O)C1(C)C</smiles> is A lathyrane diterpenoid isolated from the roots of  Euphorbia micractina. It is also related to or classified as cinnamate ester, lathyrane diterpenoid.
The molecule <smiles>CCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCC</smiles> is a 1-phosphatidyl-1D-myo-inositol(1-) that is the conjugate base of 1,2-dibutyryl-sn-glycero-3-phospho-1D-myo-inositol, obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is a conjugate base of a 1,2-dibutyryl-sn-glycero-3-phospho-(1'D-myo-inositol).
The molecule <smiles>[H][C@]12[C@H](C)CCCCCCC[C@@]34O[C@@H]5[C@]6([H])[C@]7([H])O[C@]7(CO)[C@@H](O)[C@](O)(C(=O)[C@H]1C)[C@]2([H])[C@@]6(O3)[C@H](C)[C@@H](OC(C)=O)[C@@]5(O4)C(C)=C</smiles> is rel-1,2-Dihydro-5-hydroxy-9'R-methyl-6alpha,7alpha-epoxy-12beta-acetoxy-9,13,14-ortho-1alpha-decenoate-resiniferonol-10'-oic acid. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>OC(=O)\C=C\c1cccc(c1)[N+]([O-])=O</smiles> is A C-nitro compound comprising trans-cinnamic acid having a nitro group at position 3 on the phenyl ring. Its functional parent is trans-cinnamic acid. It is also related to or classified as C-nitro compound.
The molecule <smiles>CC1(C)[C@@H]2C[C@H](O)[C@@]1(C)C(=O)C2</smiles> is A 6-hydroxycamphor that is (+)-camphor bearing a 6-exo-hydroxy substituent. It is also related to or classified as 6-hydroxycamphor .
The molecule <smiles>C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C(=C3N)O)S(=O)(=O)[O-])O.[Na+]</smiles> is an organic sodium salt that is the monosodium salt of 4-amino-1,3-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid. It forms bright red lakes with calcium and is a useful red nuclear staining lake with aluminum. It has a role as a histological dye and a fluorochrome. It contains a nuclear fast red(1-).
The molecule <smiles>C[C@H]1C[C@@]2(OC(=O)\C=C\c3ccccc3)[C@H]([C@H]1OC(C)=C)[C@@H](OC(C)=C)\C(C)=C/C[C@H]1[C@@H](\C=C(C)\C2=O)C1(C)C</smiles> is A lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is also related to or classified as cinnamate ester, lathyrane diterpenoid.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC4[C@@H]([C@@H]([C@H](O4)CO)O)O)O)OP(=O)(O)O)N</smiles> is an ADP-aldose. It has a role as a mouse metabolite. It derives from a D-ribofuranosyl-ADP. It is a conjugate acid of an ADP-D-ribose 2'-phosphate(4-).
The molecule <smiles>[H][C@@]12O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@@]1([H])[C@@]1(O)[C@H](C)C[C@]3(OC(=O)\C=C\C=C/CCCCCCCCC)[C@]([H])([C@]21[H])C3(C)C</smiles> is 6alpha,7alpha-Epoxy-4beta,5beta,9alpha,20-tetrahydroxy-13alpha-(2E,4E)-tetradeca-2,4-dienoyl-1-tiglien-3-one. It has the role of metabolite. It is also related to or classified as monoterpenoid.
The molecule <smiles>OC(=O)\C=C\c1ccc(cc1)C(F)(F)F</smiles> is A member of the class of  (trifluoromethyl)benzenes consisting of trans-cinnamic acid having a trifluoromethyl substituent at the para-position. Its functional parent is trans-cinnamic acid. It is also related to or classified as cinnamic acids, (trifluoromethyl)benzenes.
The molecule <smiles>CC(=CCC1=C(C2=C(C3=C1OC(C=C3)(C)C)O[C@@H](CC2=O)C4=CC(=C(C=C4)OC)OC)O)C</smiles> is an extended flavonoid that consists of (2S)-flavanone substituted by a hydroxy group at position 5, methoxy groups at positions 3' and 4', a prenyl group at position 6 and a gem-dimethylpyran ring fused across positions 7 and 8. Isolated from Lonchocarpus utilis and Lonchocarpus urucu, it acts as a NADH:ubiquinone reductase inhibitor. It has a role as an EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor and a plant metabolite. It is an extended flavonoid, a dimethoxyflavanone, a monohydroxyflavanone, a pyranochromane, a member of 4'-methoxyflavanones and a member of 3'-methoxyflavanones.
The molecule <smiles>CC1=CC(=O)O[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)ncnc23)C1(C)C</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of [(2R)-3,3,4-trimethyl-6-oxo-3,6-dihydro-1H-pyran-2-yl]acetyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>C1(=CC=C(N=C1)OC2=CC=C(C=C2)O[C@@H](C(OCCCC)=O)C)C(F)(F)F</smiles> is A butyl 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate that has R configutation. The active enantiomer of the herbicide fluazifop-butyl, it is used as a post-emergence herbicide for the control grass weeds in various broad-leaved crops. It has the role of herbicide. It has the role of agrochemical. It has the role of EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor. Its functional parent is fluazifop-P. It is also related to or classified as butyl 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate .
The molecule <smiles>C[C@H]1C[C@@]2(OC(=O)c3ccccc3)[C@H]([C@H]1O)[C@@H](OC(C)=O)\C(C)=C/C[C@H]1[C@@H](\C=C(C)\C2=O)C1(C)C</smiles> is A lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It has the role of vasodilator agent.  It is also related to or classified as acetate ester . It is also related to or classified as benzoate ester, lathyrane diterpenoid.
The molecule <smiles>C/C/1=C\\CC/C(=C/[C@@H](C[C@](/C=C/[C@@H](CC1)C(C)C)(C)O)O)/C</smiles> is a cembrane diterpenoid obtained from tobacco and shown to have antitumour-promoting activity. It has a role as an antineoplastic agent.
The molecule <smiles>[H][C@@]12O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@@]1([H])[C@@]1(O)[C@H](C)C[C@]3(OC(=O)CCCCCCCCC)[C@]([H])([C@]21[H])C3(C)C</smiles> is rel-6alpha,7alpha-Epoxy-5beta-hydroxy-12-deoxyphorbol-13-decanoate. It has the role of metabolite. It is also related to or classified as monoterpenoid.
The molecule <smiles>OC(=O)\C=C\c1cccc(c1)C(F)(F)F</smiles> is A member of the class of   (trifluoromethyl)benzenes consisting of trans-cinnamic acid having a trifluoromethyl substituent at the meta-position. Its functional parent is trans-cinnamic acid. It is also related to or classified as cinnamic acids, styrenes, (trifluoromethyl)benzenes.
The molecule <smiles>O=C1N=C(NC=2NC=NC21)NC</smiles> is A methylguanine in which the methyl group is located at the N2-position. It has the role of human metabolite. It is also related to or classified as methylguanine, secondary amino compound.
The molecule <smiles>CC1=CC(=O)[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)ncnc23)C1(C)C</smiles> is the acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of [(1R)-2,2,3-trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA. Major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>CC/C=C\\C/C=C\\C[C@@H]([C@@H](/C=C/C=C/C=C\\C/C=C\\CCC(=O)[O-])SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+])O</smiles> is a docosanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of (13R)-S-glutathionyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid; major species at pH 7.3. It is a docosanoid anion and a peptide anion. It is a conjugate base of a (13R)-S-glutathionyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid.
The molecule <smiles>C[C@H]1C[C@@]2(OC(=O)c3ccccc3)[C@H]([C@H]1OC(C)=O)[C@@H](O)\C(C)=C/C[C@H]1[C@@H](\C=C(C)\C2=O)C1(C)C</smiles> is A lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It has the role of vasodilator agent.  It is also related to or classified as acetate ester . It is also related to or classified as benzoate ester, lathyrane diterpenoid.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)O)O</smiles> is a UDP-sugar having alpha-xylose as the sugar component. It is an important metabolite in the nucleotide sugar metabolism in animals, plants, fungi, and bacteria. It has a role as a fundamental metabolite. It is a conjugate acid of an UDP-alpha-D-xylose(2-).
The molecule <smiles>[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](OC(=O)CCCCCCCCC)[C@]1(OC(C)=O)[C@@]2([H])C1(C)C</smiles> is 12-O-Decanoylphorbol-13-acetate. It has the role of metabolite. It is also related to or classified as phorbol ester.
The molecule <smiles>OC(=O)\C=C\c1ccccc1C(F)(F)F</smiles> is A member of the class of (trifluoromethyl)benzenes consisting of trans-cinnamic acid having a trifluoromethyl substituent at the ortho-position. Its functional parent is trans-cinnamic acid. It is also related to or classified as cinnamic acids, (trifluoromethyl)benzenes.
The molecule <smiles>[O-]Cl(=O)(=O)=O.[H]C(=C([H])c1oc2ccccc2[n+]1CCCCCCCCCCCCCCCCCC)C([H])=C1Oc2ccccc2N1CCCCCCCCCCCCCCCCCC</smiles> is diOC18(3) dye. It has the role of fluorochrome. It is also related to or classified as Cy3 dye . It is also related to or classified as 1,3-benzoxazoles, organic perchlorate salt.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@H](O)COP([O-])([O-])=O</smiles> is an anionic phospholipid obtained by deprotonation of both phosphate OH groups of 3-heptaprenyl-sn-glycero-1-phosphate; major species at pH 7.3. It is also related to or classified as anionic phospholipid.
The molecule <smiles>CC(NC(C([O-])=O)CCSC)=O</smiles> is A monocarboxylic acid anion that is the conjugate base of N-acetylmethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>[H]O[H].[H]O[H].[H]O[H].[H][C@]12[C@@H](C)C(S[C@@H]3CN[C@@H](C3)C(=O)N(C)C)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O</smiles> is meropenem trihydrate. It has the role of antibacterial drug. It is also related to or classified as hydrate.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCC(=O)[O-])O)O</smiles> is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#20, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#20.
The molecule <smiles>[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](OC(=O)CCCCCCC)[C@]1(OC(C)=O)[C@@]2([H])C1(C)C</smiles> is rel-12-O-Octanoylphorbol-13-acetate. It has the role of metabolite. It is also related to or classified as phorbol ester.
The molecule <smiles>OC(=O)COCC(F)(F)F</smiles> is an organofluorine compound consisting of acetic acid carrying a 2-(2,2,2-trifluoroethoxy) substituent. Its functional parent is acetic acid. It is also related to or classified as organofluorine compound .
The molecule <smiles>NC1=[NH+][C@@H](CS1)C([O-])=O</smiles> is A 2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion that has R-configuration. The major species at pH 7.3. It is also related to or classified as 2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion .
The molecule <smiles>[I-].[H]C(=C([H])C([H])=C([H])C1=[N+](CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C)C([H])=C([H])C([H])=C1N(CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C</smiles> is diIC18(7) dye. It has the role of fluorochrome. Its functional parent is C7-indocyanine. It is also related to or classified as organic iodide salt.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of trans-2-octacosenoyl-CoA; major species at pH 7.3. It is a conjugate base of a trans-octacos-2-enoyl-CoA.
The molecule <smiles>C[C@H]1C[C@@]2(O)[C@H]([C@H]1O)[C@@H](OC(=O)\C=C\c1ccccc1)\C(C)=C/C[C@H]1[C@@H](\C=C(C)\C2=O)C1(C)C</smiles> is A  lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as cinnamate ester, lathyrane diterpenoid.
The molecule <smiles>CC/C=C\\C[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\\CCCC(=O)O)O)O)O</smiles> is a prostaglandin Falpha that is prosta-5,13,17-trien-1-oic acid carrying three hydroxy substituents at positions 9alpha, 11alpha and 15. It is a conjugate acid of a prostaglandin F3alpha(1-).
The molecule <smiles>[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](OC(=O)CC\C=C/CCCCC)[C@]1(OC(C)=O)[C@@]2([H])C1(C)C</smiles> is rel-12-O-(4Z)-Deca-4-enoylphorbol-13-acetate. It has the role of metabolite. It is also related to or classified as phorbol ester.
The molecule <smiles>OC(=O)CCCCCl</smiles> is an organochlorine compound comprising pentanoic acid with a 5-chloro substituent. It is also related to or classified as organochlorine compound .
The molecule <smiles>O=C1O[C@@H]([C@H](C=CC=C[C@@H](O)[C@H]([C@H](O)C[C@@H](O)C[C@H](OC(=O)CC(=O)O)C[C@H]2O[C@](C[C@H]([C@H](CC[C@@H]([C@H]([C@H](C[C@H]([C@H](C=C[C@H]([C@H]1C)O)C)O)O)C)O)C)O)(O)[C@H](O)[C@H](C2)OC(=O)CC(=O)O)C)C)[C@H](C[C@H](CCC/C=C/CCCNC(=NC)N)C)C</smiles> is 19-O-malonylniphimycin. Its functional parent is hexacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>NC1=[NH+]C(CS1)C([O-])=O</smiles> is an amino acid zwitterion obtained from 2-amino-Delta(2)-thiazoline-4-carboxylic acid by the transfer of a proton from the carboxy group to the thiazoline nitrogen. The major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>C(=C1C(N(N=C1C)C2=CC=C(C(=O)O)C=C2)=O)([H])C=3OC(=CC3)C4=CC(=C(C=C4[N+]([O-])=O)C)C</smiles> is A pyrazolone that is 5-methyl-4-methylene-2-(p-carboxyphenyl)-2,4-dihydro-3H-pyrazol-3-one in which the exocyclic carbon of the methylene group is attached to a 5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl group by a single bond. C646 is a potent, cell permeable and selective competitive inhibitor of p300 and CBP (p300/CBP) histone acetyltransferases. It has the role of radiosensitizing agent. It has the role of apoptosis inducer. It has the role of EC 2.3.1.48 (histone acetyltransferase) inhibitor. It is also related to or classified as benzoic acids, furans, C-nitro compound, biaryl, pyrazolone.
The molecule <smiles>C[C@H]1C[C@@]2(O)[C@H]([C@H]1OC(=O)\C=C\c1ccccc1)[C@@H](O)\C(C)=C/C[C@H]1[C@@H](\C=C(C)\C2=O)C1(C)C</smiles> is A  lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as cinnamate ester, lathyrane diterpenoid.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O</smiles> is a tetrasaccharide consisting of sucrose having an alpha-D-galactosyl-(1->6)-alpha-D-galactosyl moiety attached at the 6-position of the glucose. It has a role as a plant metabolite and a mouse metabolite. It is a raffinose family oligosaccharide and a tetrasaccharide. It derives from a sucrose and a raffinose.
The molecule <smiles>[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](OC(=O)CC\C=C/C\C=C/CC)[C@]1(OC(C)=O)[C@@]2([H])C1(C)C</smiles> is rel-12-O-(4Z,7Z)-Deca-4,7-dienoylphorbol-13-acetate. It has the role of metabolite. It is also related to or classified as phorbol ester.
The molecule <smiles>OC(=O)CCCCCBr</smiles> is an organobromine compound comprising hexanoic acid having a bromo substituent at the 6-position. Its functional parent is hexanoic acid. It is also related to or classified as organobromine compound .
The molecule <smiles>CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-oxodecanoic acid. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. Its functional parent is decanoyl-CoA. Its functional parent is 3-oxodecanoic acid. It is a conjugate acid of 3-oxodecanoyl-CoA(4-). It is also related to or classified as 3-oxo-fatty acyl-CoA .
The molecule <smiles>NC1=[NH+][C@H](CS1)C([O-])=O</smiles> is A 2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion that has S-configuration. The major species at pH 7.3. It is also related to or classified as 2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion .
The molecule <smiles>C[C@H]1C[C@@]2(OC(=O)c3ccccc3)[C@@H](\C=C(C)\CC[C@H]3[C@@H](\C=C(C)\C2=O)C3(C)C)[C@H]1O</smiles> is A  lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It has the role of vasodilator agent. It is also related to or classified as benzoate ester, lathyrane diterpenoid.
The molecule <smiles>C1=CC=C(C(=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)NC4=NC(=NC(=N4)N)N)O)S(=O)(=O)O</smiles> is a triamino-1,3,5-triazine having a polysubstituted naphthalene group attached to one of the exocyclic nitrogens. It has a role as an epitope and a dye. It is a triamino-1,3,5-triazine, an aminonaphthalenesulfonic acid and a monoazo compound.
The molecule <smiles>[H][C@@]1(CC[C@]2([H])[C@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@H](O)C[C@@]33OO[C@@]21C=C3)[C@H](C)\C=C\[C@@H](C)C(C)C</smiles> is (22E,24S)-5alpha,8alpha-epidioxy-24-methylcholesta-6,22-dien-3beta-ol. It has the role of metabolite. It is also related to or classified as ergostanoid.
The molecule <smiles>OC(=O)c1ccc(Br)cc1</smiles> is A bromobenzoic acid carrying a single bromo subsituent at the 4-position. It is also related to or classified as bromobenzoic acid.
The molecule <smiles>NC1=NC(CS1)C(O)=O</smiles> is A 1,3-thiazole that is 4,5-dihydro-1,3-thiazole which is substituted at positions 2 and 4 by an amino and a carboxy group, respectively. It is also related to or classified as sulfur-containing amino acid, 1,3-thiazoles.
The molecule <smiles>CCCCCC1=CC(=CC(=O)O1)O</smiles> is a pyranone that is 2H-pyran-2-one in which the hydrogens at positions 4 and 6 are substituted by hydroxy and pentyl groups respectively. It has a role as a metabolite. It is a polyketide and a member of 2-pyranones.
The molecule <smiles>C[C@H]1C[C@@]2(OC(=O)\C=C\c3ccccc3)[C@@H](\C=C(C)\CC[C@H]3[C@@H](\C=C(C)\C2=O)C3(C)C)[C@H]1O</smiles> is A lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is also related to or classified as cinnamate ester, lathyrane diterpenoid.
The molecule <smiles>C1=CC=C(C=C1)C[C@@H](CO)NC(=O)C2=CC=CC=C2</smiles> is a member of the class of benzamides resulting from the formal condensation of the carboxy group of benzoic acid with the amino group of L-phenylalaninol. It has a role as a plant metabolite and a fungal metabolite. It is a member of benzamides, a primary alcohol and a secondary carboxamide. It derives from a L-phenylalaninol and a benzoic acid.
The molecule <smiles>[H][C@]12CC[C@@]3(C)[C@@]([H])(C[C@H](O)[C@]3([H])[C@@](C)(O)CC[C@@H](C)C(C)C)[C@]1([H])[C@H](O)C=C1C[C@@H](O)CC[C@]21C</smiles> is (20S)-5-ergostene-3beta,7alpha,16beta,20-tetrol. It has the role of metabolite. It is also related to or classified as ergostanoid.
The molecule <smiles>OC(=O)c1cc(ccc1C(F)(F)F)C(F)(F)F</smiles> is A benzoic acid carrying trifluoromethyl substituents at the 2- and 5-positions. It is also related to or classified as benzoic acids, (trifluoromethyl)benzenes.
The molecule <smiles>NC1=N[C@H](CS1)C(O)=O</smiles> is A 2-amino-Delta(2)-thiazoline-4-carboxylic acid that has S configuration. It is also related to or classified as 2-amino-Delta(2)-thiazoline-4-carboxylic acid .