introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a monounsaturated fatty acid that is (2E)-non-2-enoic acid in which one of the hydrogens at position 9 is replaced by a hydroxy group. It is an omega-hydroxy fatty acid, a medium-chain fatty acid, a straight-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid.
IUPAC name: (E)-9-hydroxynon-2-enoic acid
SMILES: O=C(O)/C=C/CCCCCCO
SELFIES: [O][=C][Branch1][C][O][/C][=C][/C][C][C][C][C][C][O]
InChI: InChI=1S/C9H16O3/c10-8-6-4-2-1-3-5-7-9(11)12/h5,7,10H,1-4,6,8H2,(H,11,12)/b7-5+
Topological polar surface area: 57.5
XLogP: 1.6
The molecule is a trisaccharide that is D-galactopyranose in which the hydroxy group at position 2 has been converted to the corresponding alpha-D-glucopyranoside, while that at position 1 has been converted into the corresponding beta-D-glucopyranoside. It is an oligosaccharide, a trisaccharide, an alpha-D-glucoside and a beta-D-glucoside.
IUPAC name: (2S,3R,4S,5S,6R)-2-[(3R,4S,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1OC(O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
SELFIES: [O][C][C@H1][O][C][Branch1][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][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][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H32O16/c19-1-4-7(22)10(25)12(27)17(31-4)33-14-9(24)6(3-21)30-16(29)15(14)34-18-13(28)11(26)8(23)5(2-20)32-18/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9+,10+,11+,12-,13-,14+,15-,16?,17+,18-/m1/s1
Topological polar surface area: 269.0
XLogP: -5.8
The molecule is a peptide anion obtained from the deprotonation of the two carboxy groups, and protonation of the primary amino group of human beta-casomorphin-6. It is the major species at pH 7.3. It is a conjugate base of a beta-casomorphin-6 (human).
IUPAC name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxylatobutanoyl]pyrrolidine-2-carboxylate
SMILES: CC(C)[C@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc([O-])cc1)C(O)=N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)O
SELFIES: [C][C][Branch1][C][C][C@H1][Branch2][Branch1][C][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C38H50N6O10/c1-22(2)32(35(50)40-27(16-17-31(46)47)37(52)44-19-7-11-30(44)38(53)54)42-33(48)28(21-23-8-4-3-5-9-23)41-34(49)29-10-6-18-43(29)36(51)26(39)20-24-12-14-25(45)15-13-24/h3-5,8-9,12-15,22,26-30,32,45H,6-7,10-11,16-21,39H2,1-2H3,(H,40,50)(H,41,49)(H,42,48)(H,46,47)(H,53,54)/p-1/t26-,27-,28-,29-,30-,32-/m0/s1
Topological polar surface area: 256.0
XLogP: 0.9
The molecule is a linear trisaccharide consisting of three alpha-D-rhamose units joined by an alpha-(1->2)- and an alpha-(1->3)- linkage. It has a role as an epitope.
IUPAC name: (2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-methyl-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxane-2,3,5-triol
SMILES: C[C@H]1O[C@H](O[C@@H]2[C@@H](O[C@H]3[C@H](O)[C@@H](C)O[C@H](O)[C@H]3O)O[C@H](C)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [C][C@H1][O][C@H1][Branch2][Ring2][Branch2][O][C@@H1][C@@H1][Branch2][Ring1][Ring2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring1][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=N][O]
InChI: InChI=1S/C18H32O13/c1-4-7(19)10(22)12(24)17(28-4)31-15-11(23)8(20)5(2)29-18(15)30-14-9(21)6(3)27-16(26)13(14)25/h4-26H,1-3H3/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16+,17-,18-/m1/s1
Topological polar surface area: 208.0
XLogP: -4.3
The molecule is trianion of 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and an imidazolyl carboxylic acid anion. It is a conjugate base of a 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylic acid.
IUPAC name: 5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]imidazole-4-carboxylate
SMILES: Nc1c(C(=O)[O-])ncn1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O
SELFIES: [N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][=C][N][Ring1][Branch2][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C@H1][Ring1][N][O]
InChI: InChI=1S/C9H14N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-3,5-6,8,13-14H,1,10H2,(H,15,16)(H2,17,18,19)/p-3/t3-,5-,6-,8-/m1/s1
Topological polar surface area: 206.0
XLogP: -2.7
The molecule is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which one of the hydrogens at position 3 is replaced by an indol-2-yl group. It is an alpha,beta-unsaturated monocarboxylic acid and a member of indoles. It derives from an acrylic acid.
IUPAC name: (E)-3-(1H-indol-2-yl)prop-2-enoic acid
SMILES: O=C(O)/C=C/c1cc2ccccc2[nH]1
SELFIES: [O][=C][Branch1][C][O][/C][=C][/C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2]
InChI: InChI=1S/C11H9NO2/c13-11(14)6-5-9-7-8-3-1-2-4-10(8)12-9/h1-7,12H,(H,13,14)/b6-5+
Topological polar surface area: 53.1
XLogP: 2.1
The molecule is a tetrahydropyridine compound, bearing an acetyl group in the 6-position. It has a role as a Maillard reaction product. It is a tautomer of a 6-acetyl-1,2,3,4-tetrahydropyridine.
IUPAC name: 1-(2,3,4,5-tetrahydropyridin-6-yl)ethanone
SMILES: CC(=O)C1=NCCCC1
SELFIES: [C][C][=Branch1][C][=O][C][=N][C][C][C][C][Ring1][=Branch1]
InChI: InChI=1S/C7H11NO/c1-6(9)7-4-2-3-5-8-7/h2-5H2,1H3
Topological polar surface area: 29.4
XLogP: -0.1
The molecule is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of Ponceau S. It is a conjugate base of a Ponceau S (acid form).
IUPAC name: 3-hydroxy-4-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate
SMILES: O=S(=O)([O-])c1ccc(N=Nc2ccc(N=Nc3c([O-])c(S(=O)(=O)O)cc4cc(S(=O)(=O)[O-])ccc34)c(S(=O)(=O)[O-])c2)cc1
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O-1][C][=C][C][=C][Branch2][Branch1][P][N][=N][C][=C][C][=C][Branch2][Ring2][=Branch2][N][=N][C][=C][Branch1][C][O-1][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][=C][Ring2][Ring1][Ring1][Ring1][#Branch2][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring2][Ring1][#C][C][=C][Ring2][Ring2][#Branch1]
InChI: InChI=1S/C22H16N4O13S4/c27-22-20(43(37,38)39)10-12-9-16(41(31,32)33)6-7-17(12)21(22)26-25-18-8-3-14(11-19(18)42(34,35)36)24-23-13-1-4-15(5-2-13)40(28,29)30/h1-11,27H,(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)/p-4
Topological polar surface area: 332.0
XLogP: 1.6
The molecule is a tertiary alcohol and a quaternary ammonium ion. It has a role as an anti-ulcer drug, a muscarinic antagonist and an antispasmodic drug.
IUPAC name: (3-cyclohexyl-3-hydroxy-3-phenylpropyl)-triethylazanium
SMILES: CC[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1
SELFIES: [C][C][N+1][Branch1][Ring1][C][C][Branch1][Ring1][C][C][C][C][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]
InChI: InChI=1S/C21H36NO/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3/q+1
Topological polar surface area: 20.2
XLogP: 4.8
The molecule is an ammonium ion derivative resulting from the protonation of the tertiary amino group of 19-O-acetylhoerhammericine. The major species at pH 7.3. Note the stereoconfiguration of the epoxy group is based on CHEBI:144374, and of the 19-acetoxy group on CHEBI:144372. It is an ammonium ion derivative and an indole alkaloid cation. It is a conjugate acid of a 19-O-acetylhoerhammericine.
IUPAC name: methyl (1R,12S,13R,15S,20R)-12-[(1R)-1-acetyloxyethyl]-14-oxa-8-aza-17-azoniahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate
SMILES: COC(=O)C1=C2[NH2+]c3ccccc3[C@@]23CCN2C[C@@H]4O[C@@H]4[C@@]([C@@H](C)OC(C)=O)(C1)[C@H]23
SELFIES: [C][O][C][=Branch1][C][=O][C][=C][NH2+1][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@][Ring1][=Branch2][C][C][N][C][C@@H1][O][C@@H1][Ring1][Ring1][C@@][Branch1][O][C@@H1][Branch1][C][C][O][C][Branch1][C][C][=O][Branch1][Branch1][C][Ring2][Ring1][=Branch2][C@H1][Ring1][=C][Ring1][P]
InChI: InChI=1S/C23H26N2O5/c1-12(29-13(2)26)23-10-14(20(27)28-3)18-22(15-6-4-5-7-16(15)24-18)8-9-25(21(22)23)11-17-19(23)30-17/h4-7,12,17,19,21,24H,8-11H2,1-3H3/p+1/t12-,17+,19+,21-,22+,23+/m1/s1
Topological polar surface area: 81.6
XLogP: 2.0
The molecule is the (1R,2R)-stereoisomer of isocitric acid. It is a conjugate acid of a L-erythro-isocitrate(3-). It is an enantiomer of a D-erythro-isocitric acid.
IUPAC name: (1R,2R)-1-hydroxypropane-1,2,3-tricarboxylic acid
SMILES: O=C(O)C[C@@H](C(=O)O)[C@@H](O)C(=O)O
SELFIES: [O][=C][Branch1][C][O][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4-/m1/s1
Topological polar surface area: 132.0
XLogP: -1.8
The molecule is a lactam that is 4-hydroxyazacyclotetradecan-2-one substituted by an ethyl group at position 11, methyl group at positions 3 and 7 and a 3,6-dideoxy-3-(methylamino)-alpha-L-talopyranosyl moiety at position 4 via a glycosyl linkage (the 3R,4S,7R,11S stereoisomer). It is isolated from the fermentation broth of Nonomuraea turkmeniaca MA7364 and exhibits anthelminthic activity. It has a role as a metabolite and an anthelminthic drug. It is an aminoglycoside, a lactam and a macrocycle. It derives from a fluvirucin A1.
IUPAC name: (3R,4S,7R,11S)-4-[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-11-ethyl-3,7-dimethyl-azacyclotetradecan-2-one
SMILES: CC[C@@H]1CCCN=C(O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](NC)[C@H]2O)CC[C@H](C)CCC1
SELFIES: [C][C][C@@H1][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][N][C][C@H1][Ring1][#Branch2][O][C][C][C@H1][Branch1][C][C][C][C][C][Ring2][Ring1][=N]
InChI: InChI=1S/C24H46N2O5/c1-6-18-10-7-9-15(2)12-13-19(16(3)23(29)26-14-8-11-18)31-24-22(28)20(25-5)21(27)17(4)30-24/h15-22,24-25,27-28H,6-14H2,1-5H3,(H,26,29)/t15-,16-,17+,18+,19+,20-,21-,22-,24+/m1/s1
Topological polar surface area: 100.0
XLogP: 3.5
The molecule is a 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxy-3-(4-hydroxyphenyl)propionic acid. It is a conjugate acid of a 3-hydroxy-3-(4-hydroxyphenyl)propionyl-CoA(4-).
IUPAC name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-hydroxy-3-(4-hydroxyphenyl)propanethioate
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(O)c1ccc(O)cc1
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][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][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][Branch1][C][O][=N][C][C][S][C][=Branch1][C][=O][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C30H44N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)11-18(39)16-3-5-17(38)6-4-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,14-15,18-19,23-25,29,38-39,42-43H,7-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/t18?,19-,23-,24-,25+,29-/m1/s1
Topological polar surface area: 429.0
XLogP: -5.2
The molecule is a dTDP-sugar having beta-L-mycarose as the sugar component. It has a role as a metabolite. It is a conjugate acid of a dTDP-beta-L-mycarose(2-).
IUPAC name: [(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)O2)c(=O)nc1O
SELFIES: [C][C][=C][N][Branch2][Branch1][Branch1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring2][#Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][C][C@@][Branch1][C][C][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][#Branch2][O][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][N][=C][Ring2][Ring1][P][O]
InChI: InChI=1S/C17H28N2O14P2/c1-8-6-19(16(23)18-15(8)22)12-4-10(20)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,24)14(21)9(2)30-13/h6,9-14,20-21,24H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,18,22,23)/t9-,10-,11+,12+,13+,14-,17+/m0/s1
Topological polar surface area: 231.0
XLogP: -3.6
The molecule is an organic chloride salt having N-[9-(2-carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene]-N-ethylethanaminium as the counterion. An amphoteric dye commonly used as a fluorochrome. It has a role as a fluorochrome, a fluorescent probe and a histological dye. It is an organic chloride salt and a xanthene dye. It contains a rhodamine B(1+).
IUPAC name: [9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;chloride
SMILES: CCN(CC)c1ccc2c(-c3ccccc3C(=O)[O-])c3ccc(N(CC)CC)cc3[o+]c2c1.Cl
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][C][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=C][C][Branch1][Branch2][N][Branch1][Ring1][C][C][C][C][=C][C][Ring1][O][=O+1][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][N].[Cl]
InChI: InChI=1S/C28H30N2O3.ClH/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;/h9-18H,5-8H2,1-4H3;1H
Topological polar surface area: 52.8
The molecule is an organic thiophosphate resulting from the N-deacylation of the proinsecticide acephate. It has a role as an acaricide, an agrochemical and an avicide. It is an organic thiophosphate, a phosphoramide and an organothiophosphate insecticide.
IUPAC name: [amino(methylsulfanyl)phosphoryl]oxymethane
SMILES: COP(N)(=O)SC
SELFIES: [C][O][P][Branch1][C][N][=Branch1][C][=O][S][C]
InChI: InChI=1S/C2H8NO2PS/c1-5-6(3,4)7-2/h1-2H3,(H2,3,4)
Topological polar surface area: 77.6
XLogP: -0.9
The molecule is an oxooctadecadienoic acid that consists of 9Z,11E-octadecadienoic acid bearing an additional 13-keto substituent. In addtion it has been found as a natural product found in Carthamus oxyacantha. It has a role as a metabolite and a mouse metabolite. It derives from a 13-HODE. It is a conjugate acid of a 13-oxo-9Z,11E-ODE(1-).
IUPAC name: (9Z,11E)-13-oxooctadeca-9,11-dienoic acid
SMILES: CCCCCC(=O)/C=C/C=C\CCCCCCCC(=O)O
SELFIES: [C][C][C][C][C][C][=Branch1][C][=O][/C][=C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+
Topological polar surface area: 54.4
XLogP: 5.2
The molecule is a tetrasaccharide derivative consisting of a dideoxy-4-{[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl C7 cyclitol moiety [called valienol (or valienamine)] linked via nitrogen to isomaltotriose. It has a role as an EC 3.2.1.20 (alpha-glucosidase) inhibitor, an EC 3.2.1.1 (alpha-amylase) inhibitor and a hypoglycemic agent. It is a conjugate base of an acarbose(1+).
IUPAC name: (3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
SMILES: C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@H1][O][C@H1][Branch2][Ring2][#Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][O][C@@H1][Ring2][Ring1][Ring2][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][N][C@H1][C][=C][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23?,24-,25-/m1/s1
Topological polar surface area: 321.0
XLogP: -8.5
The molecule is the conjugate acid of benzoylagmatine arising from protonation of the guanidino group; major species at pH 7.3. It is a conjugate acid of a benzoylagmatine.
IUPAC name: 4-benzamidobutyl(diaminomethylidene)azanium
SMILES: NC(=[NH2+])NCCCCN=C(O)c1ccccc1
SELFIES: [N][C][=Branch1][C][=NH2+1][N][C][C][C][C][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C12H18N4O/c13-12(14)16-9-5-4-8-15-11(17)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,15,17)(H4,13,14,16)/p+1
Topological polar surface area: 95.1
XLogP: 0.0
The molecule is a pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 2, 3, 19 and 23 respectively. It has been isolated from the leaves of Rosa laevigata. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a tetrol. It derives from a hydride of an oleanane.
IUPAC name: (1S,4aR,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1O
SELFIES: [C][C][Branch1][C][C][C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Branch1][C][C][C][=Branch2][Ring2][Branch1][=C][C][C@@H1][C@@][Branch1][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@][Branch1][C][C][Branch1][Ring1][C][O][C@@H1][Ring1][N][C][C][C@][Ring1][S][Ring2][Ring1][Branch1][C][C@@H1][Ring2][Ring1][=N][C@@H1][Ring2][Ring2][C][O]
InChI: InChI=1S/C30H48O6/c1-25(2)11-13-30(24(35)36)14-12-28(5)17(21(30)23(25)34)7-8-20-26(3)15-18(32)22(33)27(4,16-31)19(26)9-10-29(20,28)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19-,20-,21-,22-,23+,26+,27+,28-,29-,30+/m1/s1
Topological polar surface area: 118.0
XLogP: 4.5
The molecule is a quassinoid isolated from Quassia amara and Quassia africana. It has been shown to exhibit antimalarial, cytotoxic and antiviral activities. It has a role as a metabolite, an antineoplastic agent, an antiviral agent and an antimalarial. It is a quassinoid, an organic heteropentacyclic compound, a delta-lactone, a cyclic ether, an enone, a secondary alcohol, a triol and a secondary alpha-hydroxy ketone.
IUPAC name: [(1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17R)-12,15,16-trihydroxy-9,13,17-trimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-3-yl] (2R)-2-methylbutanoate
SMILES: CC[C@@H](C)C(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@H]3[C@@H](O)[C@H](O)[C@]4(C)OC[C@]32[C@@H]14
SELFIES: [C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][C][=Branch1][C][=O][O][C@@H1][C][C@H1][C][Branch1][C][C][=C][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@][Ring1][=Branch2][Branch1][C][C][C@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@][Branch1][C][C][O][C][C@][Ring1][#Branch2][Ring2][Ring1][=Branch1][C@@H1][Ring2][Ring1][O][Ring1][=Branch1]
InChI: InChI=1S/C25H34O9/c1-6-10(2)21(30)34-16-18-24(5)20(29)15(27)17-23(4)12(11(3)7-13(26)19(23)28)8-14(33-22(16)31)25(17,18)9-32-24/h7,10,12,14-20,27-29H,6,8-9H2,1-5H3/t10-,12+,14-,15-,16-,17-,18+,19-,20+,23+,24-,25-/m1/s1
Topological polar surface area: 140.0
XLogP: 0.6
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of glycine betaine. It has a role as a bacterial metabolite. It is an acyl-CoA and a quaternary ammonium ion. It derives from a glycine betaine. It is a conjugate acid of a N,N,N-trimethylglycyl-CoA(3-).
IUPAC name: [2-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-oxoethyl]-trimethylazanium
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)C[N+](C)(C)C
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][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][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][Branch1][C][O][=N][C][C][S][C][=Branch1][C][=O][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C26H45N8O17P3S/c1-26(2,21(38)24(39)29-7-6-16(35)28-8-9-55-17(36)10-34(3,4)5)12-48-54(45,46)51-53(43,44)47-11-15-20(50-52(40,41)42)19(37)25(49-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,37-38H,6-12H2,1-5H3,(H7-,27,28,29,30,31,35,39,40,41,42,43,44,45,46)/p+1/t15-,19-,20-,21+,25-/m1/s1
Topological polar surface area: 389.0
XLogP: -5.5
The molecule is a hydroxyalkyl phosphate that is valienone carrying a single monophosphate substituent at position 7. It is a member of cyclohexenones, an enone, a triol and a hydroxyalkyl phosphate. It derives from a valienone.
IUPAC name: [(4R,5S,6R)-4,5,6-trihydroxy-3-oxocyclohexen-1-yl]methyl dihydrogen phosphate
SMILES: O=C1C=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [O][=C][C][=C][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=C][O]
InChI: InChI=1S/C7H11O8P/c8-4-1-3(2-15-16(12,13)14)5(9)7(11)6(4)10/h1,5-7,9-11H,2H2,(H2,12,13,14)/t5-,6+,7+/m1/s1
Topological polar surface area: 145.0
XLogP: -4.2
The molecule is a D-glucosamine whose structure comprises D-glucopyranose having an amino substituent at position 2. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a D-glucopyranose. It is a conjugate base of a 2-ammonio-2-deoxy-D-glucopyranose.
IUPAC name: (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
SMILES: N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [N][C@H1][C][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1
Topological polar surface area: 116.0
XLogP: -2.8