mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C(CCC(=O)[O-])C/C=C\\C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)[O-])O)SC[C@@H](C(=O)[O-])[NH3+]</smiles> is a leukotriene anion obtained by deprotonation of the three carboxy groups and protonation of the cysteinyl alpha-amino group of 20-carboxyleukotriene E4; major species at pH 7.3. It is a leukotriene anion and a tricarboxylic acid dianion. It is a conjugate base of a 20-carboxyleukotriene E4.
The molecule <smiles>C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)O)OC(=O)/C=C/C2=CC=C(C=C2)O)O)O</smiles> is a cinnamate ester obtained by formal condensation of the carboxy group of 4-coumaric acid with the 3-hydroxy group of quinic acid. It has a role as a metabolite. It is a cinnamate ester and a cyclitol carboxylic acid. It derives from a (-)-quinic acid and a 4-coumaric acid.
The molecule <smiles>O=C1O[C@H](CC=2C1=C(O)C3=C(OC)C=C(OC)C=C3C2)CCC</smiles> is 7_O_methylpenicitor A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
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])C[C@H](O)[C@]12C</smiles> is A cholestanoyl-CoA formed by thioester linkage between 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid and coenzyme A. It has the role of bile acid metabolite. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as cholestanoyl-CoA.
The molecule <smiles>CCCCCC(CCC(=O)[H])O</smiles> is an hydroxy fatty aldehyde that is nonanal in which one of the hydrogens at position 4 has been replaced by a hydroxy group. It has the role of rat metabolite. Its functional parent is nonanal.  It is also related to or classified as medium-chain fatty aldehyde . It is also related to or classified as hydroxy fatty aldehyde.
The molecule <smiles>[O-]C(=O)C1CCC(=O)C=C1</smiles> is A cyclohexenecarboxylate that is the conjugate base of 4-oxocyclohex-2-ene-1-carboxylic acid resulting from the deprotonation of the carboxy group; Major microspecies at pH 7.3. Its functional parent is 4-oxocyclohexanecarboxylate. It is also related to or classified as 5-oxo monocarboxylic acid anion, cyclohexenecarboxylate.
The molecule <smiles>CC1CCC(CC(=O)O1)C(C)=C</smiles> is A epsilon-lactone that is oxepan-2-one substituted by an isoprenyl group at position 4 and a methyl group at position 7. It is also related to or classified as epsilon-lactone.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> is N-[(4R,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=N3)C</smiles> is 1-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CC[C@@H]2[C@@H]1C[C@@]3([C@@H]4C[C@]2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)CO[C@H]5[C@H]([C@@H]([C@@H]([C@H](O5)C)OC)O)O</smiles> is an antifungal metabolite of Sordaria araneosa that inhibits protein synthesis. It has a tetracyclic diterpene glycoside structure. It has a role as a protein synthesis inhibitor and an antifungal agent. It is a glycoside, a tetracyclic diterpenoid and a monosaccharide derivative.
The molecule <smiles>C[C@H](CCCCCCC[C@@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhas#20. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups specified at positions 1 and 2 are palmitoleoyl and stearoyl respectively. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycero-3-phosphocholine and a phosphatidylcholine 34:1. It derives from a palmitoleic acid and an octadecanoic acid.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C(C(C(=NC2=O)N)O)O)COP(=O)(O)O)O</smiles> is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having 5,6-dihydroxy-5,6-dihydrocytosine as the nucleobase. It is a metabolite produced by the bacterium Mycoplasma genitalium. It has a role as a Mycoplasma genitalium metabolite. It is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate and a nucleoside monophosphate analogue. It derives from a 2'-deoxycytosine 5'-monophosphate.
The molecule <smiles>C[NH2+]CC(O)c1ccccc1</smiles> is an ammonium ion that is the conjugate acid of N-methylphenylethanolamine; major species at pH 7.3. It has the role of plant metabolite. It has the role of human metabolite. It is a conjugate acid of N-methylphenylethanolamine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C[C@H]1O[C@H](CC(O)=O)CC2=C1C(=O)c1c(O)cccc1C2=O</smiles> is Dihydrokalafungin.  It is also related to or classified as benzoisochromanequinone . It is also related to or classified as p-quinones.
The molecule <smiles>Cl.Cl.ClC1=CC=C2C(=NC(C)CCCN(CC)CC)C3=CC(OC)=CC=C3NC2=C1.O.O</smiles> is quinacrine Hydrochloride is the dihydrochloride salt of the 9-aminoacridine derivative quinacrine with potential antineoplastic and antiparasitic activities. Quinacrine may inhibit the transcription and activity of both basal and inducible nuclear factor-kappaB (NF-kappaB), which may result in the induction of tumor suppressor p53 transcription, the restoration of p53-dependent apoptotic pathways, and tumor cell apoptosis. Continuous NF-kappaB signaling, present in many tumors and in chronic inflammatory processes, promotes the expression of antiapoptotic proteins and cytokines while downregulating the expression of proapoptotic proteins, such as p53. It is also related to or classified as organic molecular entity.
The molecule <smiles>O=C(O)CCC/C=C\[C@H](O)C#C[C@H](O)CCCC</smiles> is Gallicynoic acid A. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>C[C@H](CC[C@H](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)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of bhas#1-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)O</smiles> is a C17 saturated fatty acid and trace component of fats in ruminants. It has a role as a mammalian metabolite, a Daphnia magna metabolite and an algal metabolite. It is a long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a margarate.
The molecule <smiles>CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C)CCS(=O)C)C)CC(=O)OC)CC3=CC=CC=C3</smiles> is a homodetic cyclic peptide isolated from a marine sponge Phakellia sp. It exhibits cytotoxic activity against murine P388 lymphocytic leukemia cells and moderate cancer cell growth inhibitory activity against a panel of human cancer cells. It has a role as a metabolite. It is a homodetic cyclic peptide, a sulfoxide, a carboxylic ester and a macrocycle.
The molecule <smiles>CS(O)(=O)=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](Cc3ccccc3)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C</smiles> is the methanesulfonic acid salt of dihydroergocristine. It has been used as the for the symptomatic treatment of mental deterioration associated with cerebrovascular insufficiency and in peripheral vascular disease. It is also a component of ergoloid mesylate (codergocrine mesilate), a mixture of ergot alkaloid derivatives that is used as a vasodilator and has shown mild benefits in the treatment of vascular dementia. It has the role of geroprotector. It has the role of vasodilator agent. It has the role of alpha-adrenergic antagonist. It is also related to or classified as methanesulfonate salt.
The molecule <smiles>O=S(=O)(O)O.N=1C=2C=C(N)C=CC2C=C3C=CC(N)=CC13.N=1C=2C=C(N)C=CC2C=C3C=CC(N)=CC13</smiles> is proflavine Hemisulfate is the hemisulfate salt form of proflavine, an acridine-derived fluorescent contrast and disinfectant agent that can potentially be used for cellular imaging and antiseptic purposes. Upon topical application of proflavine hemisulfate, proflavine diffuses into cells and intercalates into DNA, thereby accumulating in and staining the nucleus. It is also related to or classified as organic molecular entity.
The molecule <smiles>OC(=O)[C@@H]1CC(=O)NC(=O)N1</smiles> is the (S)-enantiomer of dihydroorotic acid that is an intermediate in the metabolism of pyridine. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is a conjugate acid of (S)-dihydroorotate. It is also related to or classified as dihydroorotic acid .
The molecule <smiles>C1=C(C2=C(C3=C1OC(CC3=O)(O)C)C=C(C=C2O)O)[O-]</smiles> is an organic anion that is the conjugate base of 3,6,7,9-tetrahydroxy-3-methyl-2,3-dihydro-1H-naphtho[2,1-b]pyran-1-one, arising from the deprotonation of the hydroxy group at position 6; major species at pH 7.3. It is also related to or classified as organic anion, naphtho-gamma-pyrone.
The molecule <smiles>CC1=CC=C(C=C1)C2=CSC3=NC=NC(=C23)N4C=NC5=CC=CC=C54</smiles> is 4-(1-benzimidazolyl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidine. It is also related to or classified as thienopyrimidine . It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>C[C@H](CC[C@H](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)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of bhas#1. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC1CC2=C(C(O1)OC)C(=O)C3=C(O2)C=C(C(=C3C(=O)O)O)O</smiles> is an organic heterotricyclic compound that is 4,10-dihydro-1H,3H-pyrano[4,3-b]chromene substituted by hydroxy groups at positions 7 and 8, a methoxy group at position 1, a methyl group at position 3, an oxo group at position 10 and a carboxy group at position 9. Isolated from Chaetomium funicola it exhibits inhibitory activity against metallo-beta-lactamases. It has a role as an EC 3.5.2.6 (beta-lactamase) inhibitor and a Chaetomium metabolite. It is an organic heterotricyclic compound, a monocarboxylic acid, a member of catechols, a cyclic ketone and a cyclic ether.
The molecule <smiles>CCCCCCCCCC(=O)NCC(=O)[O-]</smiles> is an N-acylglycinate that is the conjugate base of N-decanoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-acylglycinate and a N-(fatty acyl)-glycine(1-). It is a conjugate base of a N-decanoylglycine.
The molecule <smiles>[C@@]123C=4C5=C(C=CC4C[C@@H](N(CC1)C)[C@]2([H])CC[C@@H]([C@@H]3O5)O)OC.P(O)(O)(O)=O</smiles> is dihydrocodeine phosphate. Its functional parent is codeine. It is also related to or classified as alkaloid phosphate, organoammonium phosphate.
The molecule <smiles>O=C(C1=CC=C(OS(=O)(=O)O)C=C1)CC</smiles> is 4'-hydroxypropiophenone sulfate. It is also related to or classified as aryl sulfate, aromatic ketone.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3OC</smiles> is 2-methoxy-N-[(4R,7R,8R)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=C(C2=C(C3=C1OC(CC3=O)(O)C)C=C(C=C2O)O)O</smiles> is A naphtho-gamma-pyrone that is 3-methyl-2,3-dihydro-1H-naphtho[2,1-b]pyran-1-one substituted by hydroxy groups at positions 3,6,7 and 9. It is a conjugate acid of 3,6,7,9-tetrahydroxy-3-methyl-2,3-dihydro-1H-naphtho[2,1-b]pyran-1-one(1-). It is also related to or classified as phenols . It is also related to or classified as cyclic hemiketal, heptaketide, naphtho-gamma-pyrone.
The molecule <smiles>C1CCCCC1[NH+](C)C</smiles> is major microspecies at pH 7.3. Its functional parent is dimethylaminium. It is a conjugate acid of N,N-dimethylcyclohexylamine. It is also related to or classified as tertiary ammonium ion .
The molecule <smiles>C[C@H](CCCCCC[C@@H](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)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of bhas#18-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N=O</smiles> is a pyrimidine having a 4-nitrosobenzenesulfonamido group at the 2-position. It has a role as a drug metabolite and an allergen. It is a sulfonamide, a member of pyrimidines and a nitroso compound. It derives from a sulfanilamide.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)([O-])OP(=O)([O-])[O-])O</smiles> is a 2'-deoxyribonucleoside 5'-diphosphate obtained by deprotonation of the diphosphate OH groups of 2'-deoxyuridine 5'-diphosphate (dUDP). It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dUDP.
The molecule <smiles>O1[C@]2/3C(=NCC[C@H]12)C=C\C3=C/C</smiles> is Abikoviromycin.  It is also related to or classified as gitoxigenin . It is also related to or classified as organonitrogen heterocyclic compound.
The molecule <smiles>C1CCC(C1)CC#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CC=CC=N5</smiles> is (6R,7S,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-4-[1-oxo-2-(2-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-(4-fluorophenyl)-3-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CO[C@H]1[C@@H]2Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)[C@]2(O[C@H]2C[C@@H](O[C@H]3C[C@@H](O[C@H]4C[C@](C)(O)[C@H](O)[C@@H](C)O4)[C@@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)C(=O)C(C(C)=O)=C1O</smiles> is A tetracenomycin that is an intermediate in the biosynthesis of the antitumour drug mithramycin by Streptomyces argillaceus. It has the role of bacterial metabolite. It is also related to or classified as ether .  It is also related to or classified as enol .   It is also related to or classified as enone . It is also related to or classified as polyphenol, cyclic ketone, tetracenomycin, trisaccharide derivative, aromatic ketone.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> is N-[(4S,7S,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=C3F</smiles> is N-[(5R,6R,9R)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(C(C(=O)O)N)S</smiles> is a sulfur-containing amino acid that is propanoic acid with an amino group at position 2 and a sulfanyl group at position 3. It has a role as a fundamental metabolite. It is an alpha-amino acid, a polar amino acid and a sulfur-containing amino acid. It contains a sulfanylmethyl group. It is a conjugate base of a cysteinium. It is a conjugate acid of a cysteinate(1-). It is a tautomer of a cysteine zwitterion.
The molecule <smiles>C[C@H](CCCCCC[C@@H](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)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of bhas#18. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@](CCC(=O)N)(C(=O)O)N</smiles> is a non-proteinogenic L-alpha-amino acid that is L-glutamine substituted by a methyl group at position 2. It derives from a L-glutamine.
The molecule <smiles>CC(C)C(CC(=O)O)N</smiles> is a beta-amino acid that is pentanoic acid substituted at positions 3 and 4 by amino and methyl groups respectively. It has a role as a human metabolite.
The molecule <smiles>O=C1C2=C(O)C=CC=C2[C@]3(O)COC(=CC3=C1)C(=O)NC4=C(O)CCC4=O</smiles> is (+)-Oryzanaphthopyran C. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O=C(O)/C(=C/C=C/C=C/C=C/C=C/CC/C=C/C(C(O)C(C(O)/C=C/C=C/C=C/C=C/C=C/CC(O)C(C(=O)CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)CC(O)CC(O)/C=C/CC(O)/C=C/CC(O)CC(O)CCCCN)C)C)C)/C</smiles> is Linearmycin C. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>CCC(=O)NC[C@H]1[C@@H]([C@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3</smiles> is N-[[(2R,3S,4S)-1-[cyclobutyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]propanamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> is N-[(5S,6S,9S)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methoxybenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=C2C(=C1)C(C=3C(C2=O)=C(C(=C(C3)CC(OC)=O)C(CC(O)C)=O)O)=O)O</smiles> is A dihydroxyanthraquinone that is chrysazin which is substituted by a 3-hydroxybutanoyl group at position 2 and by a 2-methoxy-2-oxoethyl at position 3. It is also related to or classified as methyl ester . It is also related to or classified as polyketide .  It is also related to or classified as dihydroxyanthraquinone . It is also related to or classified as polyphenol, beta-hydroxy ketone.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CN=C3</smiles> is 1-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)[C@@H](O)C[C@@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2</smiles> is A brassinosteroid that is 6-deoxocathasterone in which the hydroxy group at position 3 has been oxidised to the corresponding ketone. It is also related to or classified as 3-oxo-5alpha-steroid . It is also related to or classified as brassinosteroid, 22-hydroxy steroid.
The molecule <smiles>C[C@H](CCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#18 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans as well as the sour paste nematode, Panagrellus redivivus. It has the role of Caenorhabditis elegans metabolite. Its functional parent is ascr#18. Its functional parent is (3R,10R)-3,10-dihydroxyundecanoic acid. It is a conjugate acid of bhas#18(1-). It is also related to or classified as monocarboxylic acid, 3-hydroxy carboxylic acid, (omega-1)-hydroxy fatty acid ascaroside.
The molecule <smiles>C1=CC(=C(C=C1O)O)C2=COC3=CC(=CC(=C3C2=O)O)O</smiles> is a hydroxyisoflavone that is genistein substituted by an additional hydroxy group at position 2'. It has been isolated from Crotalaria lachnophora. It has a role as a plant metabolite. It derives from a genistein. It is a conjugate acid of a 2'-hydroxygenistein(1-).
The molecule <smiles>C[C@H]1[C@@H]2CC=C3[C@@H]4CC[C@@H]([C@]4(CC[C@@H]3[C@]2(C[C@H]([C@@H]1O[C@H]5[C@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)OC(=O)C)C)C)[C@@H](CCC(=C)C(C)C)C(=O)S</smiles> is a steroid saponin that is ergosta-7,24(28)-diene-21-thioic S-acid attached to an acetyloxy group at position 2, an alpha-L-quinovopyranosyloxy group at position 3 and a methyl group at position 4 (the 2alpha,3beta,4alpha,5alpha stereoisomer). It has been isolated from the roots of Breynia fruticosa. It has a role as a plant metabolite. It is an acetate ester, a deoxyglucose derivative, a monosaccharide derivative, a steroid ester, a steroid saponin, a monothiocarboxylic acid and a steroid acid.
The molecule <smiles>OC[C@H](O)C(=O)COP(O)(O)=O</smiles> is the L-enantiomer of erythrulose 1-phosphate. Its functional parent is L-erythrulose. It is a conjugate acid of L-erythrulose 1-phosphate(2-). It is also related to or classified as erythrulose 1-phosphate .
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)CC3=CC=C(C=C3)C4=CC=CC=N4)C)OC)C</smiles> is N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[[4-(2-pyridinyl)phenyl]methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>N[C@H]1[C@H](O)[C@@H](NC(N)=N)[C@H](O)[C@@H](O)[C@@H]1OP(O)(O)=O</smiles> is 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol 4-phosphate. Its functional parent is scyllo-inositol. It is also related to or classified as scyllo-inositol phosphate.
The molecule <smiles>C=1(/C=C/2\NC(=O)C(=C2C=C)C)NC(=C(C1C)CCC([O-])=O)CC=3NC(/C=C/4\NC(C(=C4C)C=C)=O)=C(C3CCC(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C</smiles> is major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as carbohydrate acid derivative anion.
The molecule <smiles>C=1(C=C(C(=CC1C(=S)N)F)N2N=C(N(C2=O)C)C(F)(F)F)NS(CC)(=O)=O</smiles> is A thiocarboxamide that is benzenecarbothioamide substituted by a fluoro, 4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl, and (ethanesulfonyl)nitrilo groups at positions 3,4 and 6, respectively. It is a herbicide used for the post-emergent control of broad-leaved weeds in corn, cereals, and sugar cane. It has the role of herbicide. It has the role of agrochemical. It has the role of EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is also related to or classified as sulfonamide .   It is also related to or classified as monofluorobenzenes . It is also related to or classified as triazoles, thiocarboxamide.
The molecule <smiles>[H]C(=O)OP(O)(O)=O</smiles> is formyl dihydrogen phosphate. It is a conjugate acid of formyl phosphate(1-). It is also related to or classified as acyl monophosphate . It is also related to or classified as one-carbon compound.
The molecule <smiles>C[C@H](CCCCCC[C@@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhas#18. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC/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 (2E,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA.