introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is tetraanion of NADPH arising from deprotonation of the diphosphate and phosphate OH groups; major species at pH 7.3. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, a hydrogen donor and a cofactor. It is a conjugate base of a NADPH.
IUPAC name: [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: N=C([O-])C1=CN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1
SELFIES: [N][=C][Branch1][C][O-1][C][=C][N][Branch2][=Branch1][=Branch2][C@@H1][O][C@H1][Branch2][Branch1][#Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Ring2][Ring1][Ring2][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][=Branch1][O][C][=C][C][Ring2][Ring2][=N]
InChI: InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/p-4/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
Topological polar surface area: 376.0
XLogP: -7.2
The molecule is a butirosin that is butirosin B in which a gamma-L-glutamyl is attached to the amino group of the (S)-4-amino-2-hydroxybutyrate side-chain. It has a role as an antimicrobial agent. It derives from a neamine. It is a conjugate base of a gamma-L-glutamylbutirosin B(3+).
IUPAC name: (2S)-2-amino-5-[[(3S)-4-[[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]amino]-3-hydroxy-4-oxobutyl]amino]-5-oxopentanoic acid
SMILES: NC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](N=C(O)[C@@H](O)CCN=C(O)CC[C@H](N)C(=O)O)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O
SELFIES: [N][C][C@H1][O][C@H1][Branch2][Branch1][#C][O][C@H1][C@H1][Branch1][P][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][N][N][=C][Branch1][C][O][C@@H1][Branch1][C][O][C][C][N][=C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][C@@H1][Ring2][Ring2][C][N][C@H1][Branch1][C][N][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][N][O]
InChI: InChI=1S/C26H48N6O15/c27-6-12-17(37)19(39)15(30)25(44-12)46-21-9(29)5-10(16(36)22(21)47-26-20(40)18(38)13(7-33)45-26)32-23(41)11(34)3-4-31-14(35)2-1-8(28)24(42)43/h8-13,15-22,25-26,33-34,36-40H,1-7,27-30H2,(H,31,35)(H,32,41)(H,42,43)/t8-,9-,10+,11-,12+,13+,15+,16-,17+,18+,19+,20+,21+,22+,25+,26-/m0/s1
Topological polar surface area: 378.0
XLogP: -10.3
The molecule is a meroterpenoid found in Penicillium rubrum and has been shown to exhibit inhibitory activity against caspase-1. It has a role as a cysteine protease inhibitor and a Penicillium metabolite. It is a carbopolycyclic compound, a cyclic terpene ketone, a meroterpenoid, a diol, a methyl ester, a beta-diketone and a tertiary alpha-hydroxy ketone.
IUPAC name: methyl (1R,2S,5S,7R,10S,11S,13R,15S)-7,15-dihydroxy-2,6,6,10,13,15-hexamethyl-17-methylidene-14,16-dioxotetracyclo[11.3.1.02,11.05,10]heptadecane-1-carboxylate
SMILES: C=C1[C@@]2(C)C[C@H]3[C@]4(C)CC[C@@H](O)C(C)(C)[C@H]4CC[C@]3(C)[C@]1(C(=O)OC)C(=O)[C@@](C)(O)C2=O
SELFIES: [C][=C][C@@][Branch1][C][C][C][C@H1][C@][Branch1][C][C][C][C][C@@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@H1][Ring1][#Branch2][C][C][C@][Ring1][=C][Branch1][C][C][C@][Ring2][Ring1][Ring2][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch1][C][O][C][Ring2][Ring1][=N][=O]
InChI: InChI=1S/C26H38O6/c1-14-23(5)13-16-22(4)11-10-17(27)21(2,3)15(22)9-12-24(16,6)26(14,20(30)32-8)19(29)25(7,31)18(23)28/h15-17,27,31H,1,9-13H2,2-8H3/t15-,16+,17-,22-,23-,24+,25+,26+/m1/s1
Topological polar surface area: 101.0
XLogP: 3.9
The molecule is a hydroxyphenylalanine that is L-phenylalanine with a substituent hydroxy group at position 3. It has a role as a plant metabolite. It is a hydroxyphenylalanine, a L-phenylalanine derivative, a non-proteinogenic L-alpha-amino acid and a member of phenols. It is a tautomer of a L-m-tyrosine zwitterion.
IUPAC name: (2S)-2-amino-3-(3-hydroxyphenyl)propanoic acid
SMILES: N[C@@H](Cc1cccc(O)c1)C(=O)O
SELFIES: [N][C@@H1][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
Topological polar surface area: 83.6
XLogP: -2.4
The molecule is a dioxolane that is 1,3-dioxolane substituted by an isopropyl group at position 2. It has a role as a metabolite. It derives from a hydride of a 1,3-dioxolane.
IUPAC name: 2-propan-2-yl-1,3-dioxolane
SMILES: CC(C)C1OCCO1
SELFIES: [C][C][Branch1][C][C][C][O][C][C][O][Ring1][Branch1]
InChI: InChI=1S/C6H12O2/c1-5(2)6-7-3-4-8-6/h5-6H,3-4H2,1-2H3
Topological polar surface area: 18.5
XLogP: 1.2
The molecule is a benzenetriol carrying hydroxy groups at positions 1, 2 and 4. It has a role as a mouse metabolite.
IUPAC name: benzene-1,2,4-triol
SMILES: Oc1ccc(O)c(O)c1
SELFIES: [O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]
InChI: InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H
Topological polar surface area: 60.7
XLogP: 1.5
The molecule is an aromatic ether the is the 3-phenoxybenzyl ether of 2-(4-difluorobromomethoxyphenyl)-2-methylpropanol. It has a role as a pyrethroid ether acaricide and a pyrethroid ether insecticide. It is an organobromine compound, an aromatic ether and an organofluorine compound. It derives from a 4-tert-butylphenol.
IUPAC name: 1-[bromo(difluoro)methoxy]-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
SMILES: CC(C)(COCc1cccc(Oc2ccccc2)c1)c1ccc(OC(F)(F)Br)cc1
SELFIES: [C][C][Branch1][C][C][Branch2][Ring1][#Branch1][C][O][C][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][Br][C][=C][Ring1][O]
InChI: InChI=1S/C24H23BrF2O3/c1-23(2,19-11-13-21(14-12-19)30-24(25,26)27)17-28-16-18-7-6-10-22(15-18)29-20-8-4-3-5-9-20/h3-15H,16-17H2,1-2H3
Topological polar surface area: 27.7
XLogP: 8.3
The molecule is an organonitrogen heterocyclic compound that is 1H,5H-[1,4]dithiino[2,3-c:5,6-c']dipyrrole-1,3,5,7(2H,6H)-tetrone substituted at positions 2 and 6 by methyl groups. It has a role as an antifungal agrochemical. It is an organic heterotricyclic compound, a dicarboximide fungicide, an organosulfur pesticide, an organosulfur heterocyclic compound and an organonitrogen heterocyclic compound. It derives from a maleimide.
IUPAC name: 5,11-dimethyl-2,8-dithia-5,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-4,6,10,12-tetrone
SMILES: Cn1c(=O)c2sc3c(=O)n(C)c(=O)c3sc2c1=O
SELFIES: [C][N][C][=Branch1][C][=O][C][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][S][C][=Ring1][N][C][Ring1][S][=O]
InChI: InChI=1S/C10H6N2O4S2/c1-11-7(13)3-4(8(11)14)18-6-5(17-3)9(15)12(2)10(6)16/h1-2H3
Topological polar surface area: 125.0
XLogP: 0.1
The molecule is a butan-4-olide that is (-)-pluviatolide in which the phenolic hydroxy group has been converted to the corresponding methyl ether. It has a role as a plant metabolite. It is an aromatic ether, a member of benzodioxoles, a butan-4-olide and a lignan. It derives from a (-)-pluviatolide.
IUPAC name: (3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
SMILES: COc1ccc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc3c(c2)OCO3)cc1OC
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][N][C][C@H1][C][=Branch1][C][=O][O][C][C@@H1][Ring1][=Branch1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1][O][C]
InChI: InChI=1S/C21H22O6/c1-23-17-5-3-14(9-19(17)24-2)8-16-15(11-25-21(16)22)7-13-4-6-18-20(10-13)27-12-26-18/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3/t15-,16+/m0/s1
Topological polar surface area: 63.2
XLogP: 3.8
The molecule is a hydroxy fatty acid that is octadecanoic acid (stearic acid) in which the pro-R hydrogen has been replaced by a hydroxy group. It is a conjugate acid of a (R)-10-hydroxyoctadecanoate.
IUPAC name: (10R)-10-hydroxyoctadecanoic acid
SMILES: CCCCCCCC[C@@H](O)CCCCCCCCC(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H36O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/t17-/m1/s1
Topological polar surface area: 57.5
XLogP: 6.5
The molecule is a hydroperoxy fatty acid that is 10-hydroperoxy derivative of (8E)-octadecenoic acid. It derives from an oleic acid. It is a conjugate acid of a 10-hydroperoxy-8E-octadecenoate.
IUPAC name: (E)-10-hydroperoxyoctadec-8-enoic acid
SMILES: CCCCCCCCC(/C=C/CCCCCCC(=O)O)OO
SELFIES: [C][C][C][C][C][C][C][C][C][Branch1][=C][/C][=C][/C][C][C][C][C][C][C][=Branch1][C][=O][O][O][O]
InChI: InChI=1S/C18H34O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h12,15,17,21H,2-11,13-14,16H2,1H3,(H,19,20)/b15-12+
Topological polar surface area: 66.8
XLogP: 5.8
The molecule is an alpha-L-arabinopyranoside having a 4-methylumbelliferyl substituent at the anomeric position It has a role as a chromogenic compound. It is an alpha-L-arabinopyranoside, a member of coumarins and a monosaccharide derivative. It derives from a 4-methylumbelliferone.
IUPAC name: 4-methyl-7-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-2-one
SMILES: Cc1cc(=O)oc2cc(O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)ccc12
SELFIES: [C][C][=C][C][=Branch1][C][=O][O][C][=C][C][Branch1][P][O][C@@H1][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][=C][C][=C][Ring2][Ring1][Branch1][Ring1][S]
InChI: InChI=1S/C15H16O7/c1-7-4-12(17)22-11-5-8(2-3-9(7)11)21-15-14(19)13(18)10(16)6-20-15/h2-5,10,13-16,18-19H,6H2,1H3/t10-,13-,14+,15-/m0/s1
Topological polar surface area: 105.0
XLogP: -0.7
The molecule is a gibberellin carboxylic acid anion that is the conjugate base of gibberellin A4, obtained by deprotonation of the carboxy group. It is a conjugate base of a gibberellin A4.
IUPAC name: (1R,2R,5R,8R,9S,10R,11S,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
SMILES: C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)[O-]
SELFIES: [C][=C][C][C@][C][C@H1][Ring1][Branch1][C][C][C@H1][Ring1][=Branch1][C@@][C][C][C@H1][Branch1][C][O][C@@][Branch1][C][C][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][#Branch2][C@H1][Ring1][O][C@@H1][Ring2][Ring1][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/p-1/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1
Topological polar surface area: 86.7
XLogP: 2.3
The molecule is a digalactosylceramide consisting of an alpha-D-galactosyl-(1->4)-beta-D-galactosyl moiety attached at position 1 of N-(pentacosanoyl)sphingosine via a glycosidic linkage. It has a role as a mouse metabolite and a rat metabolite. It is a digalactosylceramide and an alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1<->1')-ceramide(d18:1(4E)). It derives from a pentacosanoic acid and an alpha-D-Galp-(1->4)-beta-D-Galp.
IUPAC name: N-[(E,2S,3R)-1-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]pentacosanamide
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)N=C(O)CCCCCCCCCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][O][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][N][=C][Branch1][C][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]
InChI: InChI=1S/C55H105NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-47(60)56-43(44(59)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2)42-66-54-52(65)50(63)53(46(41-58)68-54)69-55-51(64)49(62)48(61)45(40-57)67-55/h36,38,43-46,48-55,57-59,61-65H,3-35,37,39-42H2,1-2H3,(H,56,60)/b38-36+/t43-,44+,45+,46+,48-,49-,50+,51+,52+,53-,54+,55+/m0/s1
Topological polar surface area: 228.0
XLogP: 14.0
The molecule is an organic cation obtained by protonation of the six free amino groups of neomycin C; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a neomycin C.
IUPAC name: [(1S,2R,3R,4S,5R)-5-azaniumyl-2-[(2R,3R,4R,5S,6R)-3-azaniumyl-6-(azaniumylmethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6R)-3-azaniumyl-6-(azaniumylmethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxycyclohexyl]azanium
SMILES: [NH3+]C[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]4[NH3+])[C@H]3O)[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H]([NH3+])[C@@H](O)[C@@H]1O
SELFIES: [NH3+1][C][C@H1][O][C@H1][Branch2][Branch1][#Branch2][O][C@H1][C@H1][Branch2][Ring2][=Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][NH3+1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][NH3+1][C@H1][Ring2][Ring1][Ring1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][NH3+1][C][C@@H1][Ring2][Ring1][=N][NH3+1][C@H1][Branch1][C][NH3+1][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][#Branch1][O]
InChI: InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/p+6/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1
Topological polar surface area: 363.0
XLogP: -9.0
The molecule is an ADA. It is a conjugate base of a 2,2'-[(2-amino-2-oxoethyl)imino]diacetic acid. It is a conjugate acid of a 2,2'-[(2-amino-2-oxoethyl)imino]diacetate(2-).
IUPAC name: 2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]acetate
SMILES: N=C([O-])CN(CC(=O)O)CC(=O)O
SELFIES: [N][=C][Branch1][C][O-1][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)/p-1
Topological polar surface area: 124.0
XLogP: -3.2
The molecule is a chalcone having hydroxy substituents at positions 4, 2' and 4', a methoxy substituent at position 3 and a 3-methylbut-2-en-1-yl group at position 5. It is isolated from the stems of Erythrina abyssinica and displays moderate cytotoxic effect against human colorectal cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a member of chalcones, a member of resorcinols and an aromatic ether.
IUPAC name: (E)-1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-3-methoxy-5-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
SMILES: COc1cc(/C=C/C(=O)c2ccc(O)cc2O)cc(CC=C(C)C)c1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][Ring1][/C][=C][/C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][=C][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Ring2][Ring1][#Branch1][O]
InChI: InChI=1S/C21H22O5/c1-13(2)4-6-15-10-14(11-20(26-3)21(15)25)5-9-18(23)17-8-7-16(22)12-19(17)24/h4-5,7-12,22,24-25H,6H2,1-3H3/b9-5+
Topological polar surface area: 87.0
XLogP: 5.1
The molecule is a non-proteinogenic L-alpha-amino acid that is glycine in which one of the methyl hydrogens has been replaced by a 2-methylenecyclopropyl group. It has a role as a phytotoxin and a plant metabolite. It is a non-proteinogenic L-alpha-amino acid, a member of cyclopropanes and an olefinic compound.
IUPAC name: (2S)-2-amino-2-(2-methylidenecyclopropyl)acetic acid
SMILES: C=C1CC1[C@H](N)C(=O)O
SELFIES: [C][=C][C][C][Ring1][Ring1][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H9NO2/c1-3-2-4(3)5(7)6(8)9/h4-5H,1-2,7H2,(H,8,9)/t4?,5-/m0/s1
Topological polar surface area: 63.3
XLogP: -2.8
The molecule is a biaryl that is 2,2',3,3'-tetrahydro-4H,4'H-9,9'-bibenzo[g]chromene-4,4'-dione substituted by hydroxy groups at positions 5, 5', 6, 6', 8 and 8' and methyl groups at positions 2, 2', 3 and 3' (the 2R,2'S,3R,3'S stereoisomer). It has been isolated from Chaetomium gracile. It has a role as a Chaetomium metabolite. It is a benzochromenone, a biaryl and a member of phenols.
IUPAC name: (2S,3S)-5,6,8-trihydroxy-2,3-dimethyl-9-[(2R,3R)-5,6,8-trihydroxy-2,3-dimethyl-4-oxo-2,3-dihydrobenzo[g]chromen-9-yl]-2,3-dihydrobenzo[g]chromen-4-one
SMILES: C[C@@H]1Oc2cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)O[C@H](C)[C@@H](C)C6=O)c(O)cc(O)c3c(O)c2C(=O)[C@H]1C
SELFIES: [C][C@@H1][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Branch1][#Branch1][C][=C][Ring1][=N][Ring1][#Branch1][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch2][=O][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][N][C][Branch1][C][O][=C][Ring2][Ring1][P][C][=Branch1][C][=O][C@H1][Ring2][Ring2][=Branch1][C]
InChI: InChI=1S/C30H26O10/c1-9-11(3)39-19-5-13-21(15(31)7-17(33)23(13)29(37)25(19)27(9)35)22-14-6-20-26(28(36)10(2)12(4)40-20)30(38)24(14)18(34)8-16(22)32/h5-12,31-34,37-38H,1-4H3/t9-,10+,11-,12+
Topological polar surface area: 174.0
XLogP: 5.9
The molecule is a dicarboxylic acid consisting of fumaric acid having a methyl substituent at the 2-position. It has a role as a human metabolite and a plant metabolite. It derives from a fumaric acid. It is a conjugate acid of a mesaconate(2-).
IUPAC name: (E)-2-methylbut-2-enedioic acid
SMILES: C/C(=C\C(=O)O)C(=O)O
SELFIES: [C][/C][=Branch1][#Branch1][=C][\C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+
Topological polar surface area: 74.6
XLogP: -0.1
The molecule is an amino trisaccharide consisting of D-galactopyranose, 2-acetamido-2-deoxy-D-glucopyranose and 2-acetamido-2-deoxy-D-galactopyranose residues joined in sequence by (1->4) and (1->3) glycosidic bonds. The alpha/beta configuration at position 1 of each of the pyranose rings is not stated. It is a member of acetamides, an amino trisaccharide, a glucosamine oligosaccharide and a partially-defined glycan. It derives from a D-Galp-(1->4)-D-GlcpNAc.
IUPAC name: N-[(3R,4R,5S,6R)-2-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1C(O[C@H]2[C@@H](O)[C@@H](CO)OC(O)[C@@H]2N=C(C)O)O[C@H](CO)[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C][Branch2][Ring1][#Branch2][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C][Branch1][C][O][C@@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Ring2][Ring2][Ring1][O]
InChI: InChI=1S/C22H38N2O16/c1-6(28)23-11-15(32)18(39-22-17(34)16(33)13(30)8(3-25)37-22)10(5-27)38-21(11)40-19-12(24-7(2)29)20(35)36-9(4-26)14(19)31/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13+,14+,15-,16+,17-,18-,19-,20?,21?,22?/m1/s1
Topological polar surface area: 286.0
XLogP: -6.3
The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of dTDP-6-deoxy-alpha-D-allose. It is a conjugate base of a dTDP-6-deoxy-alpha-D-allose.
IUPAC name: [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl] phosphate
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)(O)O[C@H]3O[C@H](C)[C@@H](O)[C@@H](O)[C@H]3O)O2)c(=O)nc1[O-]
SELFIES: [C][C][=C][N][Branch2][Branch1][Ring1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring2][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][O][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][N][=C][Ring2][Ring1][P][O-1]
InChI: InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8+,9-,10-,11-,12-,13-,15-/m1/s1
Topological polar surface area: 257.0
XLogP: -5.2
The molecule is a HPETE that consists of (6E,8Z,11Z,14Z)-icosatetraenoic acid in which the hydroperoxy group is located at position 5. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a 5-HPETE(1-).
IUPAC name: (6E,8Z,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoic acid
SMILES: CCCCC/C=C\C/C=C\C/C=C\C=C\C(CCCC(=O)O)OO
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][=C][\C][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O][O][O]
InChI: InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h6-7,9-10,12-14,16,19,23H,2-5,8,11,15,17-18H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-14+
Topological polar surface area: 66.8
XLogP: 5.3
The molecule is an organic thiophosphate that is O,O-dimethyl hydrogen phosphorothioate in which the hydrogen of the hydroxy group has been replaced by a 3,5,6-trichloropyridin-2-yl group. It has a role as an agrochemical, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an environmental contaminant, a xenobiotic, an acaricide and an insecticide. It is an organic thiophosphate and a chloropyridine.
IUPAC name: dimethoxy-sulfanylidene-(3,5,6-trichloropyridin-2-yl)oxy-lambda5-phosphane
SMILES: COP(=S)(OC)Oc1nc(Cl)c(Cl)cc1Cl
SELFIES: [C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][=N][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl]
InChI: InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3
Topological polar surface area: 72.7
XLogP: 4.3
The molecule is a member of the class of quinazolines that is quinazoline which is substituted at positions 2 and 4 by pyridin-4-yl and (3-fluorophenyl)nitrilo groups, respectively. It is a member of quinazolines, a secondary amino compound, an aromatic amine, a member of pyridines, a member of monofluorobenzenes and a substituted aniline.
IUPAC name: N-(3-fluorophenyl)-2-pyridin-4-ylquinazolin-4-amine
SMILES: Fc1cccc(N=c2nc(-c3ccncc3)[nH]c3ccccc23)c1
SELFIES: [F][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][=C][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C19H13FN4/c20-14-4-3-5-15(12-14)22-19-16-6-1-2-7-17(16)23-18(24-19)13-8-10-21-11-9-13/h1-12H,(H,22,23,24)
Topological polar surface area: 50.7
XLogP: 4.1