mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@]1(CO1)[C@H]2CC3=C4C(=C(C=C3O2)OC)C(=O)C5=C(O4)C(=CC=C5)O</smiles> is an organic heterotetracyclic compound that is 1,2-dihydro-6H-furo[2,3-c]xanthene substituted by a hydroxy group at position 10, a methoxy group at position 5 nad a 2-methyloxiran-2-yl group at position 2. It has a role as a plant metabolite and an antineoplastic agent. It is a member of xanthones, an organic heterotetracyclic compound and an epoxide.
The molecule <smiles>OC1=C(C(O)=C(C(O)=C1CC=C(C)C)CC=C(C)C)C(=O)C(C)C</smiles> is A 2-acyl-4,6-diprenylphloroglucinol in which the acyl group is specified as isobutyryl. It has the role of insecticide. It has the role of agrochemical. It is also related to or classified as 2-acyl-4,6-diprenylphloroglucinol .
The molecule <smiles>C[C@H](CCC(C(C)C(=O)O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a 24-hydroxy steroid and a hydroxy monocarboxylic acid. It has a role as a bile acid metabolite. It is a conjugate acid of a 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oate. It derives from a hydride of a 5beta-cholestane.
The molecule <smiles>C=1(C(C(C(C(C(CC)C)=O)=C(C1CC=C(C)C)[O-])=O)(CC=C(C)C)CC=C(C)C)O</smiles> is A beta-bitter acid(1-) that is the conjugate base of adlupulone, obtained by deprotonation of one of the enolic hydroxy groups. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as beta-bitter acid(1-) .
The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C(C)(C)O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 2-hydroxyisobutanoyl-CoA; major species at pH 7.3 It is a conjugate base of a 2-hydroxyisobutanoyl-CoA.
The molecule <smiles>C(CCC)C[C@@H](\C=C\C=C/C\C=C/C=C/[C@H](CCCC([O-])=O)OO)O</smiles> is 5-hydroperoxy-15-HETE(1-) that has 5S,15S configuration. The conjugate base of (5S,15S)-5-hydroperoxy-15-HETE. The major species at pH 7.3. It is also related to or classified as 5-hydroperoxy-15-HETE(1-) .
The molecule <smiles>O=S=O</smiles> is sulfur dioxide. It has the role of Escherichia coli metabolite. It has the role of food bleaching agent. It has the role of refrigerant. It is also related to or classified as sulfur oxide.
The molecule <smiles>C(CO)[C@@H](C(=O)O)N</smiles> is the L-enantiomer of homoserine. It has a role as a human metabolite, an algal metabolite, a Saccharomyces cerevisiae metabolite and an Escherichia coli metabolite. It is an enantiomer of a D-homoserine. It is a tautomer of a L-homoserine zwitterion.
The molecule <smiles>c1ccc2ocnc2c1</smiles> is A benzoxazole in which the benzene ring is fused to a 1,3-oxazole ring across positions 4 and 5. It is also related to or classified as mancude organic heterobicyclic parent, 1,3-benzoxazoles.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontaheptaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontaheptaenoyl-CoA(4-).
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O[C@@H]%11O[C@H](CO)[C@H](O)[C@H](O)[C@H]%11O)[C@H](O)[C@H]%10NC(C)=O)[C@H]9O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O[C@@H]%11O[C@H](CO)[C@H](O)[C@H](O)[C@H]%11O)[C@H](O)[C@H]%10NC(C)=O)[C@H]9O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino oligosaccharide that is a docosasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked two beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear nonasaccharide units [linked (1->3) and (1->6)], while to the N-acetyl-beta-D-glucosamine residue at the reducing end is linked (1->6) an alpha-L-fucose residue. It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide, carbohydrates and carbohydrate derivatives.
The molecule <smiles>O(CCCC)C(=O)[C@@H](N)CCC(O)=O</smiles> is L-Glutamic acid n-butyl ester. It is also related to or classified as glutamic acid derivative.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O)O</smiles> is a disaccharide consisting of beta-D-galactopyranose having a D-galactopyranosyl residue attached at the 6-position via an alpha-linkage. alpha-D-Gal-(1->6)-D-Gal in which the configuration at the reducing end anomeric centre is beta.
The molecule <smiles>O=C(OC(=O)c1ccccc1)c1ccccc1</smiles> is benzoic anhydride. Its functional parent is benzoic acid. It is also related to or classified as acyclic carboxylic anhydride.
The molecule <smiles>CC1=CC(=CC(=C1[O-])C(=O)[O-])/C(=C/2\\C=C(C(=O)C(=C2)C(=O)O)C)/C3=CC=CC=C3S(=O)(=O)[O-].[Na+].[Na+].[Na+]</smiles> is an organic sodium salt that is the trisodium salt of 5-[(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)(2-sulfophenyl)methyl]-2-hydroxy-3-methylbenzoic acid. It can be used for the detection of some metals in tissue. It has a role as a histological dye and a fluorochrome. It is an organic sodium salt and an organosulfonate salt. It contains a chromoxane cyanin R(3-).
The molecule <smiles>C=1(C(C(C(C(C(C)C)=O)=C(C1CC=C(C)C)[O-])=O)(CC=C(C)C)CC=C(C)C)O</smiles> is A beta-bitter acid(1-) that is the conjugate base of colupulone, obtained by deprotonation of one of the enolic hydroxy groups. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as beta-bitter acid(1-) .
The molecule <smiles>CC(=O)O[C@@](C)([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4C(=C3)C=CC(=O)OC4(C)C)C)C)[C@H]5C6CC(C6)C(=O)O5</smiles> is a tetracyclic triterpenoid isolated from Schisandra propinqua and Schisandra henryi. It has been shown to exhibit cytotoxic activity against Leukemia cells. It has a role as a metabolite and an antineoplastic agent. It is a tetracyclic triterpenoid, a lactone and an acetate ester.
The molecule <smiles>O(C=1C=2N(C3=C(C(=O)C2C(O)=CC1OC)C=CC=C3O)C)C</smiles> is Citrusinine I. Its functional parent is acridone. It is also related to or classified as acridines.
The molecule <smiles>COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O)OC)/C=C/CO</smiles> is a dehydrodiconiferyl alcohol that has (2R,3S)-configuration. It is a natural product isolated from several plant species including Aglaia foveolata, Viburnum erosum and Rosa multiflora. It has a role as a plant metabolite. It is an enantiomer of a (+)-dehydrodiconiferyl alcohol.
The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](N)[C@H](O)C)[C@H]3O</smiles> is an L-threonine derivative that is the ester obtained by formal condensation of the carboxy group of L-threonine with the 3'-hydroxy group of AMP. It has the role of Mycoplasma genitalium metabolite. Its functional parent is adenosine 5'-monophosphate.   It is also related to or classified as alpha-amino acid ester . It is also related to or classified as purine ribonucleoside 5'-monophosphate, adenosine 5'-phosphate, L-threonine derivative.
The molecule <smiles>[C@@]123N(/C(=C/C=4N=CNC4)/C(N1)=O)C(C(O)=C[C@@]2(C=5C=CC=CC5N3O)C(C=C)(C)C)=O</smiles> is an indole alkaloid with a tetracyclic skeleton that is isolated from Penicillium chrysogenum. It has the role of mycotoxin. It has the role of antibacterial agent.  It is also related to or classified as lactam . It is also related to or classified as enol . It is also related to or classified as imidazoles, organic heterotetracyclic compound, indole alkaloid, olefinic compound.
The molecule <smiles>C1=CC(C(C(=C1)C(=O)O)N)O</smiles> is an amino alcohol which is 2,3-dihydranthranilic acid in which a hydrogen at position 3 is substituted by a hydroxy group. It is an amino acid and an amino alcohol. It is a tautomer of a 2,3-dihydro-3-hydroxyanthranilic acid zwitterion.
The molecule <smiles>OC(=O)CCC/C=C\CCCCCC/C=C\C/C=C\CCCCC</smiles> is Eranthic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>CCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])O</smiles> is a 1-acyl-sn-glycero-3-phosphate(2-) in which the acyl group is specified as caproyl (hexanoyl). It derives from a hexanoate. It is a conjugate base of a 1-hexanoyl-sn-glycero-3-phosphate.
The molecule <smiles>O=C(CCCC(O)=O)/C(=C/C(=C(\C/C(=C(\C/C(=C(\CCCCC)/[2H])/[2H])/[2H])/[2H])/[2H])/[2H])/[2H]</smiles> is 5-Oxo-ETE-d7. It is also related to or classified as long-chain fatty acid . It is also related to or classified as deuterated fatty acid.
The molecule <smiles>CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C.[Cl-]</smiles> is an organic chloride salt that is the monochloride salt of crystal violet cation. It has been used in creams for the topical treatment of bacterial and fungal infections, being effective against some Gram-positive bacteria (notably Staphylococcus species) and some pathogenic fungi (including Candida species) but use declined following reports of animal carcinogenicity. It has also been used for dying wood, silk, and paper, as well as a histological stain. It has a role as a histological dye, an antiseptic drug, an antibacterial agent, an antifungal agent and an anthelminthic drug. It contains a crystal violet cation.
The molecule <smiles>C[C@@H]1CC2=C(Cl)C=C(C(=O)N[C@@H](CC3=CC=CC=C3)C([O-])=O)C(O)=C2C(=O)O1</smiles> is A monocarboxylic acid anion that is conjugate base of ochratoxin A, arising from the deprotonation of the carboxy group. Major microspecies at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C1(O)=C(CC=C(C)C)C(=C(C(O)=C1CC=C(C)C)C(=O)CC(C)C)O</smiles> is A 2-acyl-4,6-diprenylphloroglucinol in which the acyl group is specified as 3-methylbutanoyl. It has the role of plant metabolite. It is also related to or classified as 2-acyl-4,6-diprenylphloroglucinol .
The molecule <smiles>C(=O)(C(=O)O)N</smiles> is a dicarboxylic acid monoamide resulting from the formal condensation of one of the carboxy groups of oxalic acid with ammonia. It has a role as an Escherichia coli metabolite. It is a conjugate acid of an oxamate.
The molecule <smiles>O=C1NC(=O)c2ccccc12</smiles> is A  dicarboximide that is 2,3-dihydro-1H-isoindole substituted by oxo groups at positions 1 and 3. It is also related to or classified as phthalimides .
The molecule <smiles>O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is trianion of UTP arising from deprotonation of three of the OH groups from the triphosphate moiety. It is also related to or classified as ribonucleoside triphosphate oxoanion.
The molecule <smiles>C(CCC)CC(/C=C/C=C\C/C=C\C=C\C(CCCC([O-])=O)OO)O</smiles> is an icosanoid anion that is the conjugate base of 5-hydroperoxy-15-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroperoxy(hydroxy)icosatetraenoate.
The molecule <smiles>C=1([NH+]=C(NC1)S)C[C@@H](C(=O)[O-])[N+](C)(C)C</smiles> is an alpha-amino-acid cation obtained by protonation of the imidazole ring of ergothioneine. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of ergothioneine. It is also related to or classified as alpha-amino-acid cation.
The molecule <smiles>[H+].COC1=C2C(=CC(=C1N3C[C@@H]4CCCN[C@@H]4C3)F)C(=O)C(=CN2C5CC5)C(=O)O</smiles> is an organic cation obtained by protonation of moxifloxacin. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a moxifloxacin.
The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](N)CC=4C=CC(=CC4)O)[C@H]3O</smiles> is an L-tyrosyl ester obtained by formal condensation of the carboxy group of L-tyrosine with the 3'-hydroxy group of AMP. It has the role of Mycoplasma genitalium metabolite. Its functional parent is adenosine 5'-monophosphate. It is also related to or classified as L-tyrosyl ester . It is also related to or classified as purine ribonucleoside 5'-monophosphate, adenosine 5'-phosphate.
The molecule <smiles>C=1(C(C(C(C(CC(C)C)=O)=C(C1CC=C(C)C)[O-])=O)(CC=C(C)C)CC=C(C)C)O</smiles> is A beta-bitter acid(1-) that is the conjugate base of lupulone, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as beta-bitter acid(1-) .
The molecule <smiles>[H]C(=C([H])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</smiles> is bis(perfluorobutyl)ethene. It has the role of blood substitute. It is also related to or classified as fluorohydrocarbon.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCCO</smiles> is an N-(long-chain-acyl)ethanolamine that is the ethanolamide of (5Z,8Z,11Z,14Z17Z)-eicosapentaenoic acid. It has a role as a PPARgamma agonist. It is a N-(long-chain-acyl)ethanolamine, an endocannabinoid, a N-(polyunsaturated fatty acyl)ethanolamine and a N-acylethanolamine 20:5. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid.
The molecule <smiles>C1=COC(=C1)CNC2=NC=NC3=C2NC=N3</smiles> is a member of the class of 6-aminopurines that is adenine carrying a (furan-2-ylmethyl) substituent at the exocyclic amino group. It is a member of furans and a member of 6-aminopurines.
The molecule <smiles>OC1=C(C(O)=C(C(O)=C1)CC=C(C)C)C(=O)C(C)C</smiles> is A 2-acyl-4-prenylphloroglucinol in which the acyl group is specified as isobutyryl. It is also related to or classified as 2-acyl-4-prenylphloroglucinol . It is also related to or classified as benzenetriol.
The molecule <smiles>C1=CC=C(C=C1)CBr</smiles> is a member of the class of benzyl bromides that is toluene substituted on the alpha-carbon with bromine. It has a role as a lachrymator.
The molecule <smiles>O=CCC=O</smiles> is A dialdehyde that is propane substituted by two oxo groups at the terminal carbon atoms respectively. A biomarker of oxidative damage to lipids caused by smoking, it exists in vivo mainly in the enol form. It has the role of biomarker. It is also related to or classified as dialdehyde.
The molecule <smiles>OC1=C(C(O)=C(C(O)=C1)CC=C(C)C)C(=O)CC(C)C</smiles> is A 2-acyl-4-prenylphloroglucinol in which the acyl group is specified as 3-methylbutanoyl. It is also related to or classified as 2-acyl-4-prenylphloroglucinol . It is also related to or classified as benzenetriol.
The molecule <smiles>C[C@H](/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CC=C7[C@@]6(CC[C@@H](C7)O)C)C</smiles> is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3beta-hydroxychola-5,22-dien-24-oic acid. It is a conjugate acid of a 3beta-hydroxychola-5,22-dien-24-oyl-CoA(4-).
The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](N)CC4=CNC5=C4C=CC=C5)[C@H]3O</smiles> is an L-tryptophan derivative that is the ester obtained by formal condensation of the carboxy group of L-tryptophan with the 3'-hydroxy group of AMP. It has the role of Mycoplasma genitalium metabolite. Its functional parent is adenosine 5'-monophosphate.   It is also related to or classified as alpha-amino acid ester . It is also related to or classified as purine ribonucleoside 5'-monophosphate, adenosine 5'-phosphate, L-tryptophan derivative.
The molecule <smiles>OC1=C(C(O)=C(C(O)=C1)CC=C(C)C)C(=O)C(CC)C</smiles> is A  2-acyl-4-prenylphloroglucinol in which the acyl group is specified as 2-methylbutanoyl. It is also related to or classified as 2-acyl-4-prenylphloroglucinol .
The molecule <smiles>C(CC(C(C(=O)O)N)O)CN</smiles> is a hydroxy-amino acid that is lysine substituted by a hydroxy group at position 3. It is a hydroxy-amino acid, a lysine derivative and a non-proteinogenic alpha-amino acid.
The molecule <smiles>O1C(=O)C(CCCCCCCCCCCCCCCCC/C=C(/C(CC(O)=O)C(O)=O)\C(O)=O)=C(C1=O)C</smiles> is Skeletocutin P. Its functional parent is hexacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>[H][C@@]12[C@H](OC(=O)CC[NH+](C)C)[C@H](OC(C)=O)[C@@]3(C)O[C@](C)(CC(=O)[C@]3(O)[C@@]1(C)[C@@H](O)CCC2(C)C)C=C</smiles> is A tertiary ammonium ion that is the conjugate acid of colforsin daropate, resulting from the protonation of the tertiary amine group. Major species at pH 7.3. It is a conjugate acid of colforsin daropate. It is also related to or classified as tertiary ammonium ion .
The molecule <smiles>[S+]1(C(CC1)C(O)=O)C</smiles> is 2-Carboxy-1-methylthietanium. It is also related to or classified as saturated organic heteromonocyclic parent, organosulfur heterocyclic compound.
The molecule <smiles>OCn1c2ccc(Cl)cc2oc1=O</smiles> is 6-chloro-3-(hydroxymethyl)benzoxazolin-2-one.  It is also related to or classified as organochlorine compound . It is also related to or classified as carbamate ester, 1,3-benzoxazoles.
The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CC[NH3+])O</smiles> is an acyl-CoA oxoanion arising from deprotonation of phosphate and diphosphate functions as well as protonation of the amino group of beta-alanyl-CoA. It is a conjugate base of a beta-alanyl-CoA.
The molecule <smiles>O[C@]12[C@@]([C@@]3([C@]([C@]4([C@](CC3)(C(=O)CC4)C)[H])(C[C@H]1O)[H])[H])([C@H](O)C[C@H](O)C2)C</smiles> is 1beta,3beta,5alpha,6beta-tetrahydroxyandrostan-17-one. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>C1=CC(=C(C=C1/C=C/C(=O)C2=C(C(=C(C=C2)O)O)O)O)O</smiles> is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 3, 4, 2', 3', and 4' respectively. It has a role as a plant metabolite. It is a member of chalcones and a benzenetriol. It derives from a trans-chalcone.
The molecule <smiles>OC1=C(C(O)=CC(O)=C1)C(=O)C(CC)C</smiles> is A 2-acylphloroglucinol in which the acyl group is specified as 2-methylbutanoyl. It is also related to or classified as 2-acylphloroglucinol .
The molecule <smiles>CC1=CC(=O)CC([C@@]1(/C=C/C(=C/C(=O)[O-])/C)O)(C)C</smiles> is a 2-trans-abscisate obtained by removal of a proton from the carboxy group of (R)-2-trans-abscisic acid. It is a conjugate base of a (R)-2-trans-abscisic acid. It is an enantiomer of a (S)-2-trans-abscisate.
The molecule <smiles>O(C(=O)N1C(N(C(=O)C1CC(C)C)C)C(C)(C)C)C(C)(C)C</smiles> is Imidazolidine-1-carboxylic acid, 2-t-butyl-5-isobutyl-3-methyl-4-oxo-, t-butyl ester. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[H][C@@]12[C@H](O)[C@H](OC(C)=O)[C@@]3(C)O[C@](C)(CC(=O)[C@]3(O)[C@@]1(C)[C@@H](O)CCC2(C)C)C=C</smiles> is A labdane diterpenoid isolated from the Indian Coleus plant. It has the role of antihypertensive agent. It has the role of platelet aggregation inhibitor. It has the role of anti-HIV agent. It has the role of plant metabolite. It has the role of protein kinase A agonist. It has the role of adenylate cyclase agonist. It is also related to or classified as tertiary alpha-hydroxy ketone .     It is also related to or classified as acetate ester . It is also related to or classified as organic heterotricyclic compound, triol, labdane diterpenoid, cyclic ketone.
The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC([C@H]([C@H](CC)C)N)=O)[C@H]3O</smiles> is an L-isoleucine derivative that is the ester obtained by formal condensation of the carboxy group of L-isoleucine with the 3'-hydroxy group of AMP. It has the role of Mycoplasma genitalium metabolite. Its functional parent is adenosine 5'-monophosphate.   It is also related to or classified as alpha-amino acid ester . It is also related to or classified as purine ribonucleoside 5'-monophosphate, adenosine 5'-phosphate, L-isoleucine derivative.
The molecule <smiles>C1=CC=CC(=C1N2C(=C(N=C2)C#N)N)C(=O)O</smiles> is A member of the class of benzoic acids that is benzoic acid in which the hydrogen at position 2 has been replaced by a 5-amino-4-cyano-1H-imidazol-1-yl group. It is also related to or classified as nitrile . It is also related to or classified as aminoimidazole, benzoic acids, primary amino compound.
The molecule <smiles>CCCCCC/C=C\\CCOS(=O)(=O)[O-]</smiles> is an organosulfate oxoanion that is the conjugate base of (3Z)-dec-3-en-1-yl hydrogen sulfate. Isolated from Daphnia pulex, it induces morphological changes of phytoplankton Scenedesmus gutwinskii. It has a role as a Daphnia pulex metabolite and a kairomone. It is a conjugate base of a (3Z)-dec-3-en-1-yl hydrogen sulfate.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(C(=O)CCC3=CC=CC=C3)C=C(O)C=C2)C(O)=O</smiles> is 3,4,5-trihydroxy-6-[4-hydroxy-2-(3-phenylpropanoyl)phenoxy]oxane-2-carboxylic acid. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>COc1cc(C=CC(O)=O)cc(OC)c1O</smiles> is A monohydroxycinnamic acid that is cinnamic acid in which the phenyl hydrogens at positions 3, 4, and 5 are replaced by methoxy, hydroxy, and methoxy groups, respectively.   It is also related to or classified as phenols . It is also related to or classified as monohydroxycinnamic acid, phenylpropanoid, dimethoxybenzene, methoxycinnamic acid.
The molecule <smiles>OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is the pyranose form of D-mannose 6-phosphate. It is a conjugate acid of D-mannopyranose 6-phosphate(2-).  It is also related to or classified as D-hexopyranose 6-phosphate . It is also related to or classified as D-mannose 6-phosphate.
The molecule <smiles>C1=CC(=CC(=C1N2C(=C(N=C2)C#N)N)C(=O)O)N3CCN(CC3)C</smiles> is A member of the class of benzoic acids that is benzoic acid in which the hydrogen at position 2 has been replaced by  a 5-amino-4-cyano-1H-imidazol-1-yl group while the hydrogen at position 5 has been replaced by a 4-methylpiperazin-1-yl group. It is also related to or classified as nitrile . It is also related to or classified as aminoimidazole, benzoic acids, N-arylpiperazine, N-methylpiperazine, primary amino compound.
The molecule <smiles>C1=C(N=C2C(=O)NC(=NC2=N1)N)CNCCCC[C@H](C(=O)O)N</smiles> is a D-lysine derivative in which D-lysine is substituted on N(6) by a (2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl group. It is a D-lysine derivative and a D-alpha-amino acid. It derives from a 2-aminopteridin-4(3H)-one.
The molecule <smiles>[H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)NCCCCCCCCN3C[C@H](C)O[C@H](C)C3)ccc1N2C</smiles> is 5-O-[8-(cis-2,6-dimethylmorpholino)octylcarbamoyl]eseroline. Its functional parent is eseroline. It is also related to or classified as carbamate ester, morpholines.