mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CNCC(C1=CC=C(C=C1)O)O</smiles> is a phenethylamine alkaloid that is 4-(2-aminoethyl)phenol substituted by a hydroxy group at position 1 and a methyl group at the amino nitrogen. It has a role as a plant metabolite and an alpha-adrenergic agonist. It is a phenethylamine alkaloid, a member of phenols and a member of ethanolamines. It is a conjugate base of a synephrinium.
The molecule <smiles>O[C@@H]1[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H](O)[C@H]1OP(O)(O)=O</smiles> is 1D-myo-inositol 1,3,4-trisphosphate. It has the role of mouse metabolite. Its functional parent is myo-inositol. It is a conjugate acid of 1D-myo-inositol 1,3,4-trisphosphate(6-). It is also related to or classified as myo-inositol trisphosphate.
The molecule <smiles>C1=CC(=CC=C1C(=O)CC(=O)C2=C(C=C(C=C2)O)O)[O-]</smiles> is a phenolate anion obtained by deprotonation of the 4'-hydroxy group of licodione. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a licodione.
The molecule <smiles>CCC1=C(C)C2=Cc3c(C=C)c(C)c4C=C5[C@@H](C)[C@H](CCC(=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C6=[N+]5[Mg--]5(n34)n3c(=CC1=[N+]25)c(C)c1C(=O)[C@H](C(=O)OC)C6=c31</smiles> is A chlorophyll that is the ester obtained by formal condensation between the carboxy group of chlorophyllide a and the hydroxy group of geranylgeraniol. Its functional parent is chlorophyllide a. Its functional parent is (E,E,E)-geranylgeraniol. It is also related to or classified as chlorophyll . It is also related to or classified as carboxylic ester .
The molecule <smiles>C[C@H]1[C@H]([C@H](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)[NH+](C)C)O</smiles> is a nucleotide-sugar oxoanion that is the conjugate base of dTDP-beta-L-rhodosamine, arising from deprotonation of the diphosphate group and protonation of the amino group; major species at pH 7.3. It is a conjugate base of a dTDP-beta-L-rhodosamine.
The molecule <smiles>O=C1N2C(C(=O)OC(/C(=C/C3CC(OC)C(O)CC3)/C)C(C(O)CC(=O)C(CC=C)C=C(CC(CC(C4OC(C1=O)(O)C(CC4OC)C)OC)C)C)C)CCC2</smiles> is FR-900525. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>CCN(CC)CC1=CC(=C(C(=C1)C)N(CC2=CC=CC=C2)S(=O)(=O)C3=CC=C(C=C3)OC)C(=O)NO</smiles> is a hydroxamic acid that is N-hydroxy-3-methylbenzamide in which the the hydrogens at positions 2 and 5 have been replaced by benzyl[(4-methoxyphenyl)sulfonyl]amino and (diethylamino)methyl groups, respectively. It is a cell-permeable, potent, selective, and reversible inhibitor of matrix metallopeptidase-9 (MMP-9, EC 3.4.24.35). It has a role as an EC 3.4.24.35 (gelatinase B) inhibitor. It is a hydroxamic acid, a tertiary amino compound, a sulfonamide and an aromatic ether.
The molecule <smiles>C/C=C/CC(=O)C(=O)O</smiles> is a 2-oxo monocarboxylic acid. It derives from a hex-4-enoic acid. It is a conjugate acid of a 2-oxohex-4-enoate.
The molecule <smiles>[H]O[V]([O-])(=O)O[H]</smiles> is A monovalent inorganic anion that consists of vanadic acid where one of the three OH groups has been deprotonated. It has the role of cofactor. It is a conjugate acid of hydrogenvanadate. It is also related to or classified as vanadium oxoanion, monovalent inorganic anion.
The molecule <smiles>CC12C3C(C1N(C(=O)NC2=O)[C@H]4C[C@@H]([C@H](O4)CO)O)N(C(=O)N=C3N)[C@H]5C[C@@H]([C@H](O5)CO)O</smiles> is a nucleoside analogue obtained by formal cyclodimerisation of 2'-deoxycytidine and thymidine. It has a role as a Mycoplasma genitalium metabolite. It is a cyclobutadipyrimidine and a nucleoside analogue.
The molecule <smiles>CC1=C(C(=C(C(=C1O)OC)OC)O)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C</smiles> is a ubiquinol in which the polyprenyl substituent is hexaprenyl. It has a role as a Saccharomyces cerevisiae metabolite. It is an ubiquinol and a polyprenylhydroquinone.
The molecule <smiles>CCc1ccc(O)cc1</smiles> is A member of the class of  phenols carrying an ethyl substituent at position 4. It has the role of fungal xenobiotic metabolite. It is also related to or classified as phenols .
The molecule <smiles>CC(C)C1=C(Br)C(=O)C(C)=C(Br)C1=O</smiles> is dibromothymoquinone. It has the role of cytochrome-b6f complex inhibitor. It is also related to or classified as 1,4-benzoquinones .
The molecule <smiles>CN[C@H]1C[C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)O)O[C@H]2[C@@H]3[C@H]([C@H]([C@H](O2)CO)O)O[C@@]4(O3)[C@@H]([C@H]([C@H]([C@H](O4)C(CO)N)O)O)O)O)N</smiles> is an aminoglycoside phosphate and an ortho ester. It derives from a hygromycin B. It is a conjugate base of a 4-O-phosphohygromycin B(1+).
The molecule <smiles>O1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C1</smiles> is an L-xylopyranose that has alpha- configuration at the anomeric centre. It is also related to or classified as L-xylopyranose .
The molecule <smiles>C([C@H]([C@@H](C(=O)O)O)O)OP(=O)(O)O</smiles> is a 4-phosphothreonic acid derived from D-threonic acid. It derives from a D-threonic acid. It is a conjugate acid of a 4-O-phosphonato-D-threonate(3-). It is an enantiomer of a 4-phospho-L-threonic acid.
The molecule <smiles>O=C1O[C@H](C(C=CC=C([C@@H](O)C[C@H](O)C[C@@H](O)C[C@H](OC(=O)CCCCC(C)C)C[C@@H]2O[C@@](C[C@@H]([C@H](CCC(C(C(CC(C(C=CC=C1C)C)O)O)C)O)C)O)(O)[C@@H](O)[C@@H](C2)O)C)C)[C@H](CCCC=CCCCNC(=NC)N)C</smiles> is 23-(6-methyl)heptanoic acid demalonylazalomycin F4a ester. It is also related to or classified as macrolide .
The molecule <smiles>CCCCCC[C@@H]1[C@H]2[C@H](C(=C)C(=O)O2)C(=O)O1</smiles> is a furofuran that is (3aR,6aR)-hexahydrofuro[3,4-b]furan substituted by an oxo group at positions 2 and 4, methylene group at position 3 and by an hexyl group at position 6. It is a metabolite isolated from several species of fungi. It has a role as an antifungal agent and a fungal metabolite. It is a gamma-lactone and a furofuran.
The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)C=O</smiles> is pristanal. It has the role of human metabolite. It is also related to or classified as saturated fatty aldehyde . It is also related to or classified as 2-methyl-branched fatty aldehyde .
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=NC=C4</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(pyridin-4-yl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CN1C2=C(C(=CC=C2)O)NC3=CC=CC=C31</smiles> is an iminium betaine that is 5-methylphenazin-5-ium which is substituted at position 1 by an oxidanidyl group. An antibiotic pigment produced by Pseudomonas aeruginosa. It has a role as an antibacterial agent, a biological pigment, a bacterial metabolite and a virulence factor. It is a member of phenazines and an iminium betaine. It is a conjugate base of a pyocyanine(1+).
The molecule <smiles>C1=CC=C(C=C1)C(=O)NCCC(=O)O</smiles> is Betamipron. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C(=C/Cl)\\C(=O)[O-]</smiles> is a monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of 3-chloroacrylic acid. It is a conjugate base of a 3-chloroacrylic acid.
The molecule <smiles>OC[C@H]1O[C@@](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O</smiles> is A tetrasaccharide consisting of raffinose, to the furanose O-1 position of which is linked an alpha-D-galactosyl group. Its functional parent is raffinose. It is also related to or classified as tetrasaccharide .
The molecule <smiles>C[C@H](CCC(=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([C@H](C[C@H]6[C@H]5[C@@H](CC7=CC(=O)CC[C@]67C)O)O)C</smiles> is a steroidal acyl-CoA(4-) oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oyl-CoA.
The molecule <smiles>CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])OC[C@H](CO)O</smiles> is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) obtained by deprotonation of the phosphate group of 1-oleoyl-2-lauroyl-sn-glycero-3-phospho-(1'-sn-glycerol); major species at pH 7.3. It is a conjugate base of a 1-oleoyl-2-lauroyl-sn-glycero-3-phospho-(1'-sn-glycerol).
The molecule <smiles>S1SC23N(C4C(OC(=O)C)C=COC=C4C2)C(C15N(C6C(OC(=O)C)C=COC=C6C5)C3=O)=O</smiles> is Acetylaranotin.  It is also related to or classified as organic disulfide .  It is also related to or classified as 2,5-diketopiperazines . It is also related to or classified as indoles, organic heteropentacyclic compound.
The molecule <smiles>C[C@@H](C(=O)C1=CC=CC=C1)[NH2+]C</smiles> is an ammonium ion derivative that is the conjugate acid of (S)-methcathinone obtained from the protonation of the amino group. It is the major species at pH 7.3. It is a conjugate acid of a (S)-methcathinone. It is an enantiomer of a (R)-methcathinone(1+).
The molecule <smiles>[C@H]1(C=C[C@@H](C1)N2C=3C(N=C2)=C(N=C(N3)N)N4CCC4)CO</smiles> is A 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by an azetidin-1-yl group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has the role of antiviral agent. Its functional parent is abacavir. It is also related to or classified as 2,6-diaminopurines.
The molecule <smiles>CC(=NCC1=CC=CC(=C1)CN)N</smiles> is an aralkylamine that is Nbenzylacetamidine substituted at position 3 on the benzene ring by an aminomethyl group. An inhibitor of nitric oxide synthase. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a carboxamidine, an aralkylamine and a primary amino compound.
The molecule <smiles>[V]</smiles> is vanadium atom. It has the role of micronutrient. It is also related to or classified as vanadium group element atom.
The molecule <smiles>C1=C(N(C=N1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N</smiles> is a 1-ribosylimidazole that is 5-aminoimidazole in which the hydrogen at position 1 has been replaced by a beta-D-ribofuranosyl group. It is a 1-ribosylimidazole, a primary amino compound, a ribonucleoside and an aminoimidazole. It is a conjugate base of a 5-aminoimidazol-3-ium ribonucleoside.
The molecule <smiles>C([C@@H](C(=O)O)N)N=C(N)N</smiles> is a L-alanine derivative in which one of the methyl hydrogens of L-alanine has been replaced by a guanidino group. It has a role as a Brassica napus metabolite. It is a L-alanine derivative, a non-proteinogenic L-alpha-amino acid and a member of guanidines.
The molecule <smiles>CC[C@H](C)CC/C=C/C=C(\\C)/[C@H](C/C=C/C=C/C(=O)O[C@H]1[C@@H]([C@H](O[C@]2([C@@H]1O)C3=C(CO2)C=C(C=C3O)O)CO)O)O</smiles> is a papulacandin that is papulacandin A in which the 6-O-acylgalactosyl group is replaced by a hydrogen. It is a carbohydrate-containing antibiotic from the deuteromycetous fungus Papularia sphaerosperma which shows potent antifungal activity against Candida albicans. It has a role as an antifungal agent and a metabolite. It is a papulacandin, a monosaccharide derivative and an organic heterotricyclic compound.
The molecule <smiles>CSCCCCC[C@@H](C(=O)[O-])N(O)O</smiles> is an N,N-dihydroxy-L-polyhomomethioninate that is the conjugate base of N,N-dihydroxy-L-trihomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N,N-dihydroxy-L-polyhomomethioninate and a N,N-dihydroxytrihomomethioninate. It is a conjugate base of a N,N-dihydroxy-L-trihomomethionine.
The molecule <smiles>CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C(O)=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)(N)[C@H](O)[C@H](C)O1)c(Cl)c2</smiles> is A complex glycopeptide from Streptomyces orientalis. It inhibits a specific step in the synthesis of the peptidoglycan layer in the Gram-positive bacteria Staphylococcus aureus and Clostridium difficile. It has the role of antimicrobial agent. It has the role of antibacterial drug. It has the role of bacterial metabolite. Its functional parent is vancomycin aglycone. It is also related to or classified as glycopeptide .
The molecule <smiles>C[C@H]([C@H]1C(=O)NCC[C@@H](C(=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)CCN)CCN)CC(C)C)CC(C)C)CCN)NC(=O)[C@H](CCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)CCCCC(C)C)O</smiles> is a polymyxin having a 6-methylheptanoyl group at the amino terminus. It is a polymyxin and a peptide antibiotic.
The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O[C@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS</smiles> is an organophosphate oxoanion that is the hexaanion formed from 2'-(5-triphosphoribosyl)-3'-dephospho-CoA by global loss of protons from the di- and tri-phospho groups. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C1CC1NC2=NC(=O)NC(=O)N2</smiles> is a dihydroxy-1,3,5-triazine consisting of ammelide bearing an N-cyclohexyl substituent. It has a role as a mouse metabolite. It is a dihydroxy-1,3,5-triazine and a monoamino-1,3,5-triazine. It derives from an ammelide.
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@@H]([C@@H](CO)N)O</smiles> is a (2R,3S)-2-aminooctadec-4-ene-1,3-diol in which the double bond has E geochemistry. It is a conjugate base of a L-erythro-sphingosine(1+). It is an enantiomer of a sphingosine.
The molecule <smiles>C1=C(NC2=C(C(=C3C=C(N=C3C2=C1C(=O)[O-])C(=O)O)[O-])[O-])C(=O)[O-]</smiles> is a tricarboxylic acid anion obtained by deprotonation of the three carboxy groups as well as the 5-hydroxy group of pyrroloquinoline quinol; major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a pyrroloquinoline quinol and a pyrroloquinoline quinol(3-).
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)CCC)C)OC)C</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-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>OC[C@H]1O[C@H](O[C@]2(CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A trisaccharide found in vegetables consisting of beta-D-fructofuranose having beta-D-fructofuranosyl and alpha-D-glucopyranosyl residues attached at the 1- and 2-positions respectively. It is also related to or classified as trisaccharide.
The molecule <smiles>CC1CCC(CC1)N2C3=C(C=CN=C3)C4=CN=C(N=C42)NC5=NC6=C(CN(CC6)C(=O)CO)C=C5</smiles> is an organic heterotricyclic compound that is 9H-pyrido[4',3':4,5]pyrrolo[2,3-d]pyrimidine which is substituted by a [6-(hydroxyacetyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl]nitrilo group at position 2 and by a trans-4-methylcyclohexyl group at position 9. It is a FLT3 and CDK4 dual kinase inhibitor that has antineoplastic activity. Currently under clinical investigation in patients with relapsed or refractory acute myeloid leukemia (AML). It has a role as an antineoplastic agent, an apoptosis inducer, an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a secondary amino compound, a tertiary amino compound, a naphthyridine derivative, a primary alpha-hydroxy ketone and an organic heterotricyclic compound.
The molecule <smiles>CN[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC</smiles> is a secondary amino compound that is (S)-colchicine in which the N-acetyl group is replaced by an N-methyl group. Isolable from the autumn crocus, Colchicum autumnale, it is less toxic than colchicine and is used as an antineoplastic. It has a role as an antineoplastic agent and a microtubule-destabilising agent. It is an alkaloid and a secondary amino compound.
The molecule <smiles>C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2[C@@H](C[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O</smiles> is a member of the class of cardenolides that is 5beta-card-20(22)-enolide which is substituted by hydroxy groups at the 3beta, 11alpha, and 14beta positions. It has a role as a plant metabolite. It is a 3beta-hydroxy steroid, an 11alpha-hydroxy steroid, a 14beta-hydroxy steroid and a member of cardenolides. It derives from a hydride of a 5beta-cardanolide.
The molecule <smiles>C(CS)C(C(=O)[O-])N</smiles> is an alpha-amino acid anion that is the conjugate base of homocysteine, obtained by deprotonation of the carboxy group. It has a role as a fundamental metabolite. It is a conjugate base of a homocysteine.
The molecule <smiles>[H]C(=CC(=O)c1ccccc1)C=C(O)C(O)=O</smiles> is penta-2,4-dienoic acid in which the hydrogen at position 2 is substituted by hydroxy and one of the hydrogens at position 5 is substituted by a benzoyl group. It is a metabolic product of biphenyl from Pseudomonas putida. Its functional parent is sorbic acid. It is a conjugate acid of 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate. 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 6-oxo monocarboxylic acid, 2-hydroxy monocarboxylic acid, aromatic ketone, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>[33PH3]</smiles> is the radioactive isotope of phosphorus with relative atomic mass 32.971725, half-life of 25.34 days and nuclear spin (1)/2.
The molecule <smiles>Nc1c(OC(=C)C([O-])=O)cccc1C([O-])=O</smiles> is dicarboxylate anion of 3-(1-carboxyvinyloxy)anthranilic acid. It is also related to or classified as dicarboxylic acid anion.
The molecule <smiles>COc1cc(O)ccc1C(=O)CC(=O)c1ccc(O)cc1</smiles> is A beta-diketone that is licodione in which the hydroxy group at position 2 of the 2,4-dihyroxyphenyl moiety has been converted into the its methyl ether. Its functional parent is licodione. It is a conjugate acid of 2'-O-methyllicodione(1-). It is also related to or classified as phenols . It is also related to or classified as aromatic ether, beta-diketone, dihydrochalcones, aromatic ketone.
The molecule <smiles>CCCNC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)CC)OC[C@H]1C)C)OC)C</smiles> is (5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-14-(1-oxopropylamino)-N-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. 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)C3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CN=CC=C4</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1C([NH2+]CC1=O)C(=O)[O-]</smiles> is an amino acid zwitterion obtained from 4-oxoproline by transfer of a proton from the alpha-carboxy group to the amino group; major species at pH 7.3. It is a tautomer of a 4-oxoproline.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)O)O)O)O</smiles> is a glycosyloxyisoflavone that is genistein attached to a alpha-L-6-deoxy-talopyranosyl residue at position 7 via a glycosidic linkage. Isolated from Kitasatospora kifunensis, it exhibits antifungal activity. It has a role as a metabolite, an antifungal agent, an anti-inflammatory agent and a NF-kappaB inhibitor. It is a glycosyloxyisoflavone, a hydroxyisoflavone and a monosaccharide derivative. It derives from a genistein.
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[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](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](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 an amino nonasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the mannosyl group is substituted at positions 3 and 6 by beta-D-GlcNAc-(1->2)-alpha-D-Man groups, while the D-GlcNAc carries two L-Fuc residues attached via alpha-(1->3)- and alpha-(1->6)-linkages. It is also related to or classified as glucosamine oligosaccharide, amino nonasaccharide.
The molecule <smiles>CC[C@]12C[C@@]([C@H]3[C@@]4([C@H]1[NH+](CC4)CC=C2)C5=C(N3)C=C(C=C5)OC)(C(=O)OC)O</smiles> is an indole alkaloid cation that is the conjugate acid of 3-hydroxy-16-methoxy-2,3-dihydrotabersonine, obtained by protonation of the tertiary amino function; major species at pH 7.3. It is a conjugate acid of a 3-hydroxy-16-methoxy-2,3-dihydrotabersonine.
The molecule <smiles>CC(C)C(CC(=O)[O-])(C(=O)[O-])O</smiles> is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxylic acid groups of 2-isopropylmalic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a 2-isopropylmalate and a dicarboxylic acid dianion. It derives from a succinate(2-). It is a conjugate base of a 2-isopropylmalic acid.
The molecule <smiles>CCC(=O)O[C@@H]1[C@@H]2[C@@]34CO[C@]2([C@H]([C@@H]([C@@H]3[C@]5(CC(=O)C(=C([C@@H]5C[C@H]4OC1=O)C)OC(=O)CC)C)O)O)C(=O)OC</smiles> is a quassinoid that is the 3,15-di-O-propionyl derivative of bruceolide. It has been isolated from Brucea javanica and Brucea sumatrana. It has a role as a plant metabolite. It is a delta-lactone, a cyclic ether, an enol, an enone, a methyl ester, an organic heteropentacyclic compound, a propanoate ester, a quassinoid and a diol. It derives from a bruceolide.
The molecule <smiles>CC(C)[C@@H]1NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@H](OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@H](OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@H](OC1=O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C</smiles> is A twelve-membered cyclodepsipeptide composed of three repeating D-alpha-hydroxyisovaleryl-D-valyl-L-lactoyl-L-valyl units joined in sequence. An antibiotic found in several Streptomyces strains. It has the role of antiviral agent. It has the role of antimicrobial agent. It has the role of bacterial metabolite. It has the role of potassium ionophore. It is also related to or classified as cyclodepsipeptide . It is also related to or classified as macrocycle .
The molecule <smiles>COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=O)C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is an oxonium betaine obtained by deprotonation of the hydroxy group at the 5 position of malvidin 3-O-beta-D-glucoside. It is the major microspecies at pH 7.3. It is a conjugate base of a malvidin 3-O-beta-D-glucoside.
The molecule <smiles>COC1=CC=C(C=C1)C2=NN=C(O2)C(=O)N3CC(C3)OC4=CC=C(C=C4)CN5CC6(C5)COC6</smiles> is a carboxamide resulting from the formal condensation of the carboxy group of 5-(p-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylic acid with the amino group of 3-phenoxyazetidine and in which the phenoxy group has been substituted at the para- position by a 2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl group. It is a melanin concentrating hormone receptor 1 (MCHr1) antagonist. It has a role as a melanin-concentrating hormone receptor antagonist. It is an azaspiro compound, an oxaspiro compound, an oxadiazole, a N-acylazetidine, a member of oxetanes, an aromatic ether and a carboxamide. It is a conjugate base of an AZD1979(1+).
The molecule <smiles>[H][C@@]12OC(=O)[C@@]3(C)C(=O)CC[C@](C)([C@]4([H])CC[C@](C)(CC4=C1)C=C)[C@@]23[H]</smiles> is momilactone A. It is also related to or classified as pimarane diterpenoid, diterpene lactone.