mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C\C=C\C1=CC2=CC(=O)[C@@](C)(OC(=O)c3c(C)cc(O)cc3O)C(=O)[C@@]2(O)[C@@H](O)O1</smiles> is an  azaphilone that is 1H-isochromene-6,8(7H,8aH)-dione substituted by a prop-1-en-1-yl group at position 3, hydroxy groups at positions 1 and 8a, a methyl group at position 7 and a (2,4-dihydroxy-6-methylbenzoyl)oxy group at position 7. It has been isolated from Penicillium purpurogenum. It has the role of Penicillium metabolite. Its functional parent is o-orsellinic acid. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as polyketide .    It is also related to or classified as enone . It is also related to or classified as benzoate ester, isochromenes, azaphilone.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=CC=C5)O)CO)O)O)O)O)O</smiles> is a flavanone glycoside that is pinocembrin attached to a 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a flavanone glycoside, a monohydroxyflavanone, a neohesperidoside, a disaccharide derivative and a (2S)-flavan-4-one. It derives from a pinocembrin.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=CC=C4</smiles> is N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1Cc2cc(CO)c(CCO)c(C)c2C1=O</smiles> is (2R)-pterosin P. It has the role of metabolite. It is also related to or classified as indanones.
The molecule <smiles>S([C@]1(N(C(=O)[C@@H](SC)NC1=O)C)C)C</smiles> is Lasiodipline B. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(=O)N1[C@H]([C@H](C12CN(C2)S(=O)(=O)C3=CC=CC=C3)C4=CC=CC=C4)CO</smiles> is 1-[(2R,3R)-6-(benzenesulfonyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]ethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC1=CC(=C(C(=C1)[O-])C(=O)C2=C(C=C(C=C2OC)O)C(=O)OC)O</smiles> is a phenolate anion that is the conjugate base of sulochrin, obtained by deprotonation of one of the phenolic hydroxy groups; major species at pH 7.3. It is a conjugate base of a sulochrin.
The molecule <smiles>CC(C)C1=CN2C(=N1)N(C)C(=O)C1=C2N(C)C=N1</smiles> is an imidazopurine that is 4,5-dihydro-1H-imidazo[2,1-b]purine substituted by methyl, oxo, methyl, and isopropyl groups at positions 1, 4, 5, and 7, respectively. It is a natural product isolated from the deep-sea-derived fungus Aspergillus sp. SCSIO Ind09F01. It has the role of marine metabolite. It has the role of Aspergillus metabolite. It is also related to or classified as alkaloid . It is also related to or classified as imidazopurine.
The molecule <smiles>C[C@H]1[C@H](O)c2cc(C)c(CCO)c(C)c2C1=O</smiles> is (2S,3S)-pterosin C. It has the role of metabolite. It is also related to or classified as indanones.
The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCC([O-])=O</smiles> is an acyl-CoA oxoanion that is the pentaanion of glutaryl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It has the role of human metabolite. It is also related to or classified as omega-carboxy-(fatty acyl)-CoA(5-) . It is also related to or classified as omega-carboxyacyl-CoA(5-) .
The molecule <smiles>CC(=CCC1=C2C(=CC(=C1OC)O)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4)OC)C</smiles> is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by a hydroxy group at position 8, methoxy groups at positions 3 and 9 and a prenyl group at position 10. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a melanin synthesis inhibitor and a plant metabolite. It is an aromatic ether, a member of phenols and a member of pterocarpans.
The molecule <smiles>C[C@H]1[C@H](O)c2cc(C)c(CCOS(O)(=O)=O)c(C)c2C1=O</smiles> is (2S,3S)-sulfated pterosin C. It has the role of metabolite. It is also related to or classified as indanones.
The molecule <smiles>CCC(=O)N(C)C[C@H]1[C@@H]([C@H](N1C(=O)CC2=CC=NC=C2)CO)C3=CC=CC=C3</smiles> is N-[[(2R,3S,4S)-4-(hydroxymethyl)-1-(1-oxo-2-pyridin-4-ylethyl)-3-phenyl-2-azetidinyl]methyl]-N-methylpropanamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC1=C(C(=CC=C1)C)NC(=O)CN</smiles> is a amino acid amide with 2,6-dimethylaniline and glycine components; an active metabolite of lidocaine, formed by oxidative deethylation. Used as an indicator of hepatic function. It has a role as a drug metabolite.
The molecule <smiles>C[C@@H]1[C@H](O)c2cc(C)c(CCOS(O)(=O)=O)c(C)c2C1=O</smiles> is (2R,3S)-sulfated pterosin C, (+)-. It has the role of metabolite. It is also related to or classified as indanones.
The molecule <smiles>C[C@@H]([C@@H]([C@H]1CNC2=C(N1)C(=O)NC(=N2)N)O)O</smiles> is a tetrahydropterin that is 2-amino-5,6,7,8-tetrahydropteridin-4(3H)-one in which a hydrogen at position 6 is substituted by a 1,2-dihydroxypropyl group (6R,1'R,2'S-enantiomer). It has a role as a coenzyme, a diagnostic agent, a human metabolite and a cofactor.
The molecule <smiles>CC(=O)O[C@@H](C\C(C)=C\CCc1ccoc1)\C=C(/C)CC[C@@H](OC(C)=O)[C@]1(C)CCC(=O)O1</smiles> is irciformonin F. It has the role of metabolite. It is also related to or classified as terpene lactone.
The molecule <smiles>[H][C@]12C[C@](O)(C[C@]11[C@H](C)[C@@H](O)[C@H](O)C[C@]21[H])C(C)=C</smiles> is A norsesquiterpenoid with formula C14H22O3. It is isolated from Anisodus tanguticus. It has the role of plant metabolite. It is also related to or classified as tertiary allylic alcohol . It is also related to or classified as sesquiterpenoid, triol, carbotricyclic compound.
The molecule <smiles>[NH3+]C(CO)(CO)CO</smiles> is Htris. It has the role of buffer. It is a conjugate acid of tris. It is also related to or classified as triol.
The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)O)N)Cl</smiles> is a non-proteinogenic L-alpha-amino acid that is L-phenylalanine in which the meta-hydrogen of the phenyl group has been replaced by a chlorine. It is a chloroamino acid, a non-proteinogenic L-alpha-amino acid, a member of monochlorobenzenes and a L-phenylalanine derivative.
The molecule <smiles>CC(=O)O[C@@H](C\C(C)=C\CCc1ccoc1)\C=C(/C)CC[C@@H](O)[C@]1(C)CCC(=O)O1</smiles> is 10-acetylirciformonin B. It has the role of metabolite. It is also related to or classified as terpene lactone.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=CC=C4</smiles> is N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1[C@@H]([NH+]2C[C@@H](N1C)CC23CCC(=O)CC3)CC=4C=CC(=CC4)OC</smiles> is major species at pH 7.3. It is also related to or classified as tertiary ammonium ion .
The molecule <smiles>CN[C@H]1C[C@H]([C@@H]([C@H]([C@@H]1O)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(COP(=O)(O)O)N)O)O)O)O)N</smiles> is an aminoglycoside phosphate, an ortho ester and a hygromycin. It is a conjugate base of a 7''-O-phosphohygromycin B(1+).
The molecule <smiles>[H][C@]12C[C@]([H])(C[C@]11[C@H](C)[C@@H](O)[C@H](O)C[C@]21[H])[C@@H](C)CO</smiles> is A norsesquiterpenoid with formula C14H24O3. It is isolated from Anisodus tanguticus. It has the role of plant metabolite. It is also related to or classified as primary alcohol . It is also related to or classified as sesquiterpenoid, triol, carbotricyclic compound.
The molecule <smiles>CC(=O)O[C@H](CC\C(C)=C\[C@@H](O)C\C(C)=C\CCc1ccoc1)[C@]1(C)CCC(=O)O1</smiles> is 15-acetylirciformonin B. It has the role of metabolite. It is also related to or classified as terpene lactone.
The molecule <smiles>C1=CC=C(C=C1)N2C(=O)C(C(=O)N2C3=CC=CC=C3)CC(=O)NCCCCCC[NH3+].[Cl-]</smiles> is the organoammonium salt formed from equimolar amounts of N(6)-(3,5-dioxo-1,2-diphenylpyrazolidin-4-ylacetyl)-6-aminohexanoic acid (Butaz) and hydrogen chloride. It is a member of pyrazolidines and an organoammonium salt.
The molecule <smiles>COC1=C(C=CC(=C1)[C@@H]2[C@H]3COC(=O)[C@H]3CO2)O</smiles> is a lignan that is tetrahydro-1H,3H-furo[3,4-c]furan-1-one carrying a 4-hydroxy-3-methoxyphenyl substituent at position 4. It has a role as a plant metabolite. It is a lignan, a gamma-lactone, a furofuran and a member of guaiacols.
The molecule <smiles>C\C(CC[C@@H](O)[C@]1(C)CCC(=O)O1)=C/[C@@H](O)C\C(C)=C\CCCC(=O)CO</smiles> is ircinolin A. It has the role of metabolite. It is also related to or classified as terpene lactone.
The molecule <smiles>C1C[NH+]([C@@H]1C(=O)[O-])C[C@@H]([C@@H](C(=O)[O-])[NH2+]CC[C@@H](C(=O)[O-])O)O</smiles> is a tricarboxylic acid anion that is the conjugate base of mugineic acid. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a mugineic acid. It is a conjugate acid of a mugineate(2-).
The molecule <smiles>C\C(C[C@H](O)\C=C(/C)CC[C@@H](O)[C@]1(C)CCC(=O)O1)=C/CCc1ccoc1</smiles> is irciformonin B. It has the role of metabolite. It is also related to or classified as terpene lactone.
The molecule <smiles>C1[C@@H]([NH+]2C[C@@H](N1)CC23CCC(=O)CC3)CC=4C=CC(=CC4)OC</smiles> is major species at pH 7.3. It is also related to or classified as tertiary ammonium ion .
The molecule <smiles>NN</smiles> is an azane and a member of hydrazines. It has a role as an EC 4.3.1.10 (serine-sulfate ammonia-lyase) inhibitor. It is a conjugate base of a hydrazinium(1+). It is a conjugate acid of a hydrazinide.
The molecule <smiles>OC(=O)CC(\N=C/C=C1CC(NC(=C\1)C(O)=O)C(O)=O)C(O)=O</smiles> is Miraxanthin-II. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C/C/1=C/2\\[C@@]([C@@H](C(=N2)/C=C\\3/C([C@@H](C(=N3)/C(=C\\4/[C@]([C@H]([C@@H]([N-]4)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])[O-])/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N.[CH2-][C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O.[Co]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of adenosylcobinamide phosphate. It is a conjugate base of an adenosylcobinamide phosphate.
The molecule <smiles>OC[C@H]1OC(Oc2c(oc3cc(O)cc(O)c3c2=O)-c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O</smiles> is A glycosyloxyflavone that is the 3-O-arabinofuranosyl derivative of  myricetin. It has been isolated from Mimosa diplotricha. It has the role of plant metabolite. Its functional parent is myricetin. It is also related to or classified as arabinoside .  It is also related to or classified as glycosyloxyflavone . It is also related to or classified as pentahydroxyflavone, monosaccharide derivative.
The molecule <smiles>COCC(=O)N1[C@H]([C@@H]([C@H]1C#N)C2=CC=C(C=C2)C3=CCCCC3)CO</smiles> is (2S,3R,4R)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP([O-])(OC(=O)/C=C/C4=CC=C(C(=C4)OC)O)=O)[C@H]([C@H]3O)O</smiles> is trans-feruloyl-AMP(1-). Its functional parent is adenosine 5'-monophosphate. Its functional parent is trans-ferulate. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C=CCCCCCCCCC[N+](=O)[O-]</smiles> is a nitroalkene that is 1-undecene substituted by a nitro group at position 11. Metabolite observed in cancer metabolism. It has a role as a human metabolite.
The molecule <smiles>O[C@@H]1CO[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O</smiles> is A xylose derivative that is beta-D-xylose in which the hydrogen of the anomeric hydroxy group is replaced by myricetin. it has been isolated from Mimosa diplotricha. It has the role of plant metabolite. Its functional parent is myricetin.  It is also related to or classified as glycosyloxyflavone . It is also related to or classified as pentahydroxyflavone, xylose derivative, monosaccharide derivative.
The molecule <smiles>C12=C(N=CN=C1N3C=C(C4CC3OC=C4C=O)C=O)NC=N2</smiles> is A carbonyl adduct of adenine composed of an adenine modified by a malondialdehyde trimer. Its functional parent is adenine. It is also related to or classified as dialdehyde.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O</smiles> is a linear amino pentasaccharide consisting of three galactosyl residues, one N-acetylglucosaminyl residue and one glucosyl residue (at the reducing end), linked as shown. It is an amino pentasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>OC[C@H]1O[C@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@@H](O)[C@@H]1O</smiles> is A quercetin O-glycoside that is quercetin attached to a   alpha-D-arabinofuranosyl residue at position 3 via a glycosidic linkage. It has the role of metabolite. It has the role of plant metabolite. It is also related to or classified as tetrahydroxyflavone . It is also related to or classified as alpha-D-arabinoside . It is also related to or classified as monosaccharide derivative, quercetin O-glycoside.
The molecule <smiles>C(=O)([C@H](CCC(NCC)=O)N)O</smiles> is A N(5)-alkylglutamine where the alkyl group is ethyl. It has been isolated from green tea. It has the role of geroprotector. It has the role of neuroprotective agent. It has the role of plant metabolite. It is also related to or classified as N(5)-alkyl-L-glutamine.
The molecule <smiles>CC1=CC2=C(C=C1)OC(=O)C=C2</smiles> is a member of the class of coumarins that is coumarin in which the hydrogen at position 6 is replaced by a methyl group. It has a role as a fragrance and an allergen.
The molecule <smiles>[H][C@@](C)(CCC(=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 an acyl-CoA(4-) that is the tetraanion of choloyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It has the role of human metabolite. It is also related to or classified as 3alpha-hydroxy bile acid CoA thioester(4-) . It is also related to or classified as steroidal acyl-CoA(4-) .
The molecule <smiles>O[C@@H]1CO[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O</smiles> is A quercetin O-glycoside that is quercetin attached to a beta-D-xylopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from Mimosa diplotricha. It has the role of plant metabolite. It is also related to or classified as tetrahydroxyflavone . It is also related to or classified as xylose derivative, quercetin O-glycoside, monosaccharide derivative.
The molecule <smiles>COC1=C2C(=C(C=C1)O)OC3=C4[C@@H]5C=CO[C@@H]5OC4=CC(=C3C2=O)OC</smiles> is a sterigmatocystin that is the 11-hydroxy-8-O-methyl derivative of the parent sterigmatocystin. It has a role as a metabolite. It is a member of sterigmatocystins and a cyclic acetal. It derives from a sterigmatocystin.
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) in which the phosphatidyl acyl groups at positions 1 and 2 are specified as oleoyl and lauroyl respectively. It is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) and a dodecanoate ester. It derives from an oleic acid. It is a conjugate acid of a 1-oleoyl-2-lauroyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).
The molecule <smiles>COC(=O)C1=C(C=CC2=C1C(=O)C1=C(O2)C=C(CO)C=C1O)S(C)=O</smiles> is A member of the class of xanthones that is 9H-xanthen-9-one substituted by methoxycarbonyl, methylsulfinyl, hydroxymethyl and hydroxy groups at positions 1, 2, 6 and 8, respectively. It is a natural product isolated from the deep-sea-derived fungus Aspergillus sp. SCSIO Ind09F01. It has the role of marine metabolite. It has the role of Aspergillus metabolite. It is also related to or classified as sulfoxide . It is also related to or classified as methyl ester . It is also related to or classified as phenols . It is also related to or classified as xanthones, aromatic ester.
The molecule <smiles>COc1cc(ccc1O)-c1cc(=O)c2c(OC)cc(O)cc2o1</smiles> is A dimethoxyflavone that is the 5,3'-di-O-methyl derivative of luteolin. It has been isolated from Mimosa diplotricha. It has the role of plant metabolite. Its functional parent is luteolin. It is also related to or classified as dimethoxyflavone, dihydroxyflavone.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C=C\\C=C\\[C@@H]([C@H](CCCC(=O)[O-])O)O</smiles> is a dihydroxyicosatetraenoate that is the conjugate base of (5S,6S)-dihydroxy-(7E,9E,11Z,14Z)-icosatetraenoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a dihydroxyicosatetraenoate and a leukotriene anion.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H](N([C@H]2CO)CC3CC3)CNS(=O)(=O)C</smiles> is LSM-38068. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>COc1cc(O)c2c(c1)oc(cc2=O)-c1cc(OC)c(OC)cc1O</smiles> is A dihydroxyflavone that is flavone substituted by hydroxy groups at positions 5 and 2' and methoxy groups at positions 7, 4' and 5'. It has been isolated from  Mimosa diplotricha. It has the role of plant metabolite. Its functional parent is flavone. It is also related to or classified as trimethoxyflavone, dihydroxyflavone.
The molecule <smiles>N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP([O-])(OC(=O)/C=C/C4=CC=C(C(=C4)O)O)=O)[C@H]([C@H]3O)O</smiles> is trans-caffeoyl-AMP(1-). Its functional parent is adenosine 5'-monophosphate. Its functional parent is trans-caffeate. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCOCN1C(=C(C(=C1C(F)(F)F)Br)C#N)C2=CC=C(C=C2)Cl</smiles> is a member of the class of pyrroles that is 4-bromo-1H-pyrrole-3-carbonitrile which is substituted at positions 1, 2 and 5 by ethoxymethyl, p-chlorophenyl and trifluoromethyl groups, respectively. A proinsecticide used for termite control and crop protection against several insects and mite pests. It has a role as a proinsecticide and a proacaricide. It is an organofluorine acaricide, an organochlorine acaricide, an organochlorine insecticide, an organofluorine insecticide, a member of monochlorobenzenes, a nitrile, a member of pyrroles and a hemiaminal ether. It derives from a tralopyril.
The molecule <smiles>COc1ccc2c(oc(-c3cc(OC)c(OC)cc3O)c(OC)c2=O)c1OC</smiles> is A pentamethoxyflavone that is flavone substituted by methoxy groups at positions 3, 7, 8, 4' and 5' and a hydroxy group at position 2'. It has been isolated from  Mimosa diplotricha. It has the role of plant metabolite. Its functional parent is flavone. It is also related to or classified as monohydroxyflavone, pentamethoxyflavone.
The molecule <smiles>C1=CC=C(C=C1)CN</smiles> is a primary amine compound having benzyl as the N-substituent. It has been isolated from Moringa oleifera (horseradish tree). It has a role as an EC 3.5.5.1 (nitrilase) inhibitor, a plant metabolite and an allergen. It is a primary amine and an aralkylamine. It is a conjugate base of a benzylaminium.
The molecule <smiles>C1C2(CN1CC3=NC=CS3)[C@@H]([C@H](N2CC4=CN=CC=C4)CO)C5=CC=CC=C5</smiles> is [(2S,3R)-3-phenyl-1-(3-pyridinylmethyl)-6-(2-thiazolylmethyl)-1,6-diazaspiro[3.3]heptan-2-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>COc1c(O)ccc2c1oc(-c1ccc(O)c(O)c1)c(OC)c2=O</smiles> is A trihydroxyflavone that is flavone substituted by hydroxy groups at positions 7, 3' and 4' and methoxy groups at positions 3 and 8. Isolated from  Mimosa diplotricha, it exhibits cytotoxic activity against human cancer cell lines. It has the role of metabolite. It has the role of antineoplastic agent. Its functional parent is flavone.   It is also related to or classified as catechols . It is also related to or classified as dimethoxyflavone, trihydroxyflavone.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)CC4CCCCC4</smiles> is 1-[(3S,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-fluorophenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(CC(=O)O[C@@H]1[C@H]([C@@H](O[C@H]2[C@@H]1O[C@](OC2)(C)C(=O)[O-])O[C@@H]3[C@H]([C@@H](O[C@H]4[C@H]3O[C@@](OC4)(C)C(=O)[O-])O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)O)OC[C@@H]7[C@H]([C@@H]([C@H]([C@H](O7)O)OC(=O)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)C(=O)[O-])O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)[O-])O)O)O)O)OC(=O)C)O)O)CO)CO)O)O)O</smiles> is a branched polysaccharide acid oxoanion comprised of an octasaccharide repeating unit consisting of a backbone of two glucose and two glucuronic acid residues, and a side chain of three glucose and one galactose residues. The octasaccharide is modified by two pyruvyl and two non-stoichiometric O-acetyl groups, and one non-stoichiometric hydroxybutanoyl group. Note thet the structure shown and its molfile represent only one of the possible substitution patterns.
The molecule <smiles>C[C@@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C)O</smiles> is a lactol that is (+)-iridodial lactol in which the configuration of the carbon at position 7 is inverted from S to R. It is a lactol and a monoterpenoid.
The molecule <smiles>COc1cc(cc(OC)c1O)[C@H]1Oc2cc(ccc2O[C@@H]1CO)-c1cc(=O)c2c(O)cc(O)cc2o1</smiles> is A flavonolignan isoalted from Mimosa diplotricha. It has the role of plant metabolite. It is also related to or classified as polyphenol, dimethoxybenzene, benzodioxine, flavonolignan.
The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCC=C1</smiles> is tetraanion of cyclohexa-1,5-diene-1-carbonyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>CCCCCCCCCC(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)O</smiles> is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxy-3-methyldodecanoic acid. It is a hydroxy fatty acyl-CoA, a medium-chain fatty acyl-CoA and a methyl-branched fatty acyl-CoA. It is a conjugate acid of a 2-hydroxy-3-methyldodecanoyl-CoA(4-).
The molecule <smiles>C1[C@@H]([NH+]2C[C@@H](N1C)CC23CCC(=O)CC3)CC=4C=CC(=CC4)O</smiles> is major species at pH 7.3. It is also related to or classified as tertiary ammonium ion .
The molecule <smiles>COc1ccc-2c(COc3c-2oc2c(OC)c(OC)ccc2c3=O)c1O</smiles> is A hydroxyhomoflavonoid that is isochromeno[4,3-b]chromen-7(5H)-one substituted by a hydroxy group at position 4 and methoxy groups at positions 3, 10 and 11. It has been isolated from Mimosa diplotricha. It has the role of plant metabolite. It is also related to or classified as aromatic ether, organic heterotetracyclic compound, hydroxy homoflavonoid.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)NS(=O)(=O)[O-])O)O)O</smiles> is an organic sulfamate oxoanion resulting from the removal of the proton from the sulfamic acid group of N-sulfo-D-glucosamine. It is a conjugate base of a N-sulfo-D-glucosamine.