introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a kaempferol O-glucoside that is kaempferol attached to a beta-D-sophorotriosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite and a metabolite. It is a kaempferol O-glucoside, a trihydroxyflavone and a trisaccharide derivative.
IUPAC name: 3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILES: O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
SELFIES: [O][=C][C][Branch2][Branch1][O][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][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][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][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Branch1][Branch1][Ring1][Branch2]
InChI: InChI=1S/C33H40O21/c34-7-15-19(40)23(44)26(47)31(49-15)53-29-24(45)20(41)17(9-36)51-33(29)54-30-25(46)21(42)16(8-35)50-32(30)52-28-22(43)18-13(39)5-12(38)6-14(18)48-27(28)10-1-3-11(37)4-2-10/h1-6,15-17,19-21,23-26,29-42,44-47H,7-9H2/t15-,16-,17-,19-,20-,21-,23+,24+,25+,26-,29-,30-,31+,32+,33+/m1/s1
Topological polar surface area: 345.0
XLogP: -2.5
The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 4-[(3-chloro-4-methoxybenzyl)amino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid with the amino group of pyrimidin-2-ylmethylamine. Used for treatment of erectile dysfunction. It has a role as an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor and a vasodilator agent. It is a member of pyrimidines, an aromatic amide, an organochlorine compound, a member of prolinols and a monocarboxylic acid amide.
IUPAC name: 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
SMILES: COc1ccc(CN=c2[nH]c(N3CCC[C@H]3CO)ncc2C(O)=NCc2ncccn2)cc1Cl
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][N][=C][NH1][C][Branch1][#Branch2][N][C][C][C][C@H1][Ring1][Branch1][C][O][=N][C][=C][Ring1][=N][C][Branch1][C][O][=N][C][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][#C][Cl]
InChI: InChI=1S/C23H26ClN7O3/c1-34-19-6-5-15(10-18(19)24)11-27-21-17(22(33)28-13-20-25-7-3-8-26-20)12-29-23(30-21)31-9-2-4-16(31)14-32/h3,5-8,10,12,16,32H,2,4,9,11,13-14H2,1H3,(H,28,33)(H,27,29,30)/t16-/m0/s1
Topological polar surface area: 125.0
XLogP: 2.6
The molecule is an ultra-long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-triacontenoic acid. It is a trans-2-enoyl-CoA, a monounsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a trans-2-triacontenoyl-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] (E)-triacont-2-enethioate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(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
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][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]
InChI: InChI=1S/C51H92N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h30-31,38-40,44-46,50,61-62H,4-29,32-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/b31-30+/t40-,44-,45-,46+,50-/m1/s1
Topological polar surface area: 389.0
XLogP: 9.2
The molecule is an organic cation obtained by protonation of the five amino groups of tobramycin. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a tobramycin.
IUPAC name: [(1S,2R,3S,4S,5R)-5-azaniumyl-2-[(2R,3R,5S,6R)-3-azaniumyl-6-(azaniumylmethyl)-5-hydroxyoxan-2-yl]oxy-4-[(2S,3R,4S,5S,6R)-4-azaniumyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]azanium
SMILES: [NH3+]C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H]([NH3+])C[C@@H]1O
SELFIES: [NH3+1][C][C@H1][O][C@H1][Branch2][Ring2][=Branch2][O][C@H1][C@H1][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][NH3+1][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][NH3+1][C][C@@H1][Ring2][Ring1][Ring2][NH3+1][C@H1][Branch1][C][NH3+1][C][C@@H1][Ring2][Ring1][=N][O]
InChI: InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/p+5/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1
Topological polar surface area: 276.0
XLogP: -6.2
The molecule is a triterpenoid saponin that is 25-methoxy-13,30-cyclodammarane-3,7,23,24-tetrol esterified to the coressponding acetate ester at position 3 and attached to a 6-O-acetyl-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. Isolated from Dysoxylum cumingianum, it exhibits antileukemic activity. It has a role as an antineoplastic agent and a plant metabolite. It is an acetate ester, a monosaccharide derivative, a beta-D-glucoside, a pentacyclic triterpenoid, a triterpenoid saponin, an ether and a secondary alcohol.
IUPAC name: [(2R,3S,4S,5R,6R)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-acetyloxy-15-[(2S,4R,5S)-4,5-dihydroxy-6-methoxy-6-methylheptan-2-yl]-2,6,6,10-tetramethyl-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILES: COC(C)(C)[C@@H](O)[C@H](O)C[C@H](C)[C@@H]1CC[C@]23C[C@]12CC[C@@H]1[C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]2C[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@]13C
SELFIES: [C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C@H1][Branch1][C][C][C@@H1][C][C][C@][C][C@][Ring1][=Branch1][Ring1][Ring1][C][C][C@@H1][C@@][Branch1][C][C][C][C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][=N][C][C@@H1][Branch2][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][Branch2][C][O][C][Branch1][C][C][=O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=N][O][C@][Ring2][Ring1][S][Ring2][Ring2][Branch1][C]
InChI: InChI=1S/C41H68O12/c1-21(17-25(44)34(48)37(6,7)49-10)24-11-16-41-20-40(24,41)15-12-27-38(8)14-13-29(51-23(3)43)36(4,5)28(38)18-30(39(27,41)9)53-35-33(47)32(46)31(45)26(52-35)19-50-22(2)42/h21,24-35,44-48H,11-20H2,1-10H3/t21-,24-,25+,26+,27+,28-,29+,30+,31+,32-,33+,34-,35-,38+,39-,40+,41+/m0/s1
Topological polar surface area: 181.0
XLogP: 4.5
The molecule is a member of the class of leukotrienes that is leukotriene B4 in which the terminal methyl group has undergone formal oxidation to the corresponding carboxylic acid. It has a role as a human blood serum metabolite and a human urinary metabolite. It is a leukotriene, an alpha,omega-dicarboxylic acid and a hydroxy carboxylic acid. It derives from a leukotriene B4. It is a conjugate acid of a 20-hydroxy-20-oxoleukotriene B4(2-).
IUPAC name: (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenedioic acid
SMILES: O=C(O)CCCC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][/C][=C][\C][C@@H1][Branch1][C][O][/C][=C][/C][=C][/C][=C][\C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H30O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-8,12-13,17-18,21-22H,1,3,9-11,14-16H2,(H,23,24)(H,25,26)/b5-4+,6-2-,12-7+,13-8-/t17-,18-/m1/s1
Topological polar surface area: 115.0
XLogP: 2.4
The molecule is an N-acyl-L-phenylalanine that is L-phenylalanine in which one of the hydrogens of the amino group has been replaced by a formyl group. It is a conjugate acid of a N-formyl-L-phenylalaninate.
IUPAC name: (2S)-2-formamido-3-phenylpropanoic acid
SMILES: O=C(O)[C@H](Cc1ccccc1)N=CO
SELFIES: [O][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][O]
InChI: InChI=1S/C10H11NO3/c12-7-11-9(10(13)14)6-8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,11,12)(H,13,14)/t9-/m0/s1
Topological polar surface area: 66.4
XLogP: 1.1
The molecule is a monoterpenoid indole alkaloid with formula C21H22N2O2, originally isolated from the seeds of Strychnos nux-vomica. It has a role as a plant metabolite and an antineoplastic agent. It is a monoterpenoid indole alkaloid, an organic heterohexacyclic compound, a delta-lactam, a tertiary amino compound, an olefinic compound and a primary alcohol.
IUPAC name: (1R,13S,14E,19S,21S)-14-(2-hydroxyethylidene)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-9-one
SMILES: O=C1CC=C2[C@H]3C[C@@H]4N(CC[C@@]45c4ccccc4N1[C@@H]25)C/C3=C/CO
SELFIES: [O][=C][C][C][=C][C@H1][C][C@@H1][N][Branch2][Ring1][#Branch1][C][C][C@@][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C][C@@H1][Ring1][S][Ring1][=Branch2][C][/C][Ring1][P][=C][/C][O]
InChI: InChI=1S/C21H22N2O2/c24-10-7-13-12-22-9-8-21-16-3-1-2-4-17(16)23-19(25)6-5-14(20(21)23)15(13)11-18(21)22/h1-5,7,15,18,20,24H,6,8-12H2/b13-7-/t15-,18-,20-,21+/m0/s1
Topological polar surface area: 43.8
XLogP: 0.4
The molecule is an organoammonium salt resulting from the mixing of equimolar amounts of formic acid and ethylamine. It contains a formate and an ethylaminium.
IUPAC name: ethylazanium;formate
SMILES: CCN.O=CO
SELFIES: [C][C][N].[O][=C][O]
InChI: InChI=1S/C2H7N.CH2O2/c1-2-3;2-1-3/h2-3H2,1H3;1H,(H,2,3)
Topological polar surface area: 67.8
The molecule is a dicarboxylic acid monoanion that is the conjugate base of 2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid. It has a role as a human metabolite. It is a conjugate base of a 2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid.
IUPAC name: 3-(3-carboxy-4-methyl-5-propylfuran-2-yl)propanoate
SMILES: CCCc1oc(CCC(=O)[O-])c(C(=O)O)c1C
SELFIES: [C][C][C][C][O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Ring1][=N][C]
InChI: InChI=1S/C12H16O5/c1-3-4-8-7(2)11(12(15)16)9(17-8)5-6-10(13)14/h3-6H2,1-2H3,(H,13,14)(H,15,16)/p-1
Topological polar surface area: 90.6
XLogP: 2.5
The molecule is an organic cation that is isochromene with a protonated oxygen. It is a mancude organic heterobicyclic parent and an organic cation. It derives from a hydride of a 3H-isochromene and a 1H-isochromene.
IUPAC name: isochromenylium
SMILES: c1ccc2c[o+]ccc2c1
SELFIES: [C][=C][C][=C][C][=O+1][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
InChI: InChI=1S/C9H7O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H/q+1
Topological polar surface area: 1.0
The molecule is a monocarboxylic acid anion that is the conjugate base of pyrazine-2-carboxylic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a pyrazine-2-carboxylic acid.
IUPAC name: pyrazine-2-carboxylate
SMILES: O=C([O-])c1cnccn1
SELFIES: [O][=C][Branch1][C][O-1][C][=C][N][=C][C][=N][Ring1][=Branch1]
InChI: InChI=1S/C5H4N2O2/c8-5(9)4-3-6-1-2-7-4/h1-3H,(H,8,9)/p-1
Topological polar surface area: 65.9
XLogP: 0.7
The molecule is an organic heterotricyclic compound and sesquiterpenoid that is 11-oxatricyclo[5.3.1.0(2,6)]undecane-1,8-diol which is substituted by methyl groups at positions 5 and 8, and by an isopropyl group at position 5. The absolute stereochemistry is not known; it is either 1R,2S,5R,6R,7R,8R (as shown), or the enantiomer. It has a role as a plant metabolite. It is a sesquiterpenoid, a lactol, a tertiary alcohol and an organic heterotricyclic compound.
IUPAC name: (1R,2S,5R,6R,7R,8R)-2,8-dimethyl-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane-1,8-diol
SMILES: CC(C)[C@H]1CC[C@@]2(C)[C@@H]1[C@H]1O[C@]2(O)CC[C@@]1(C)O
SELFIES: [C][C][Branch1][C][C][C@H1][C][C][C@@][Branch1][C][C][C@@H1][Ring1][=Branch1][C@H1][O][C@][Ring1][=Branch1][Branch1][C][O][C][C][C@@][Ring1][#Branch1][Branch1][C][C][O]
InChI: InChI=1S/C15H26O3/c1-9(2)10-5-6-13(3)11(10)12-14(4,16)7-8-15(13,17)18-12/h9-12,16-17H,5-8H2,1-4H3/t10-,11+,12-,13+,14-,15-/m1/s1
Topological polar surface area: 49.7
XLogP: 2.4
The molecule is a phenothiazine derivative having a methylsulfanyl subsitituent at the 2-position and a (1-methylpiperidin-2-yl)ethyl] group at the N-10 position. It has a role as a serotonergic antagonist, a H1-receptor antagonist, an alpha-adrenergic antagonist, a dopaminergic antagonist, a first generation antipsychotic, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor and an EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor. It is a member of phenothiazines and a member of piperidines. It contains a methylsulfanyl group.
IUPAC name: 10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine
SMILES: CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2
SELFIES: [C][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][N][C][C][C][C][C][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring2]
InChI: InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
Topological polar surface area: 57.1
XLogP: 5.9
The molecule is a hopanoid that is isolated from Burkholderia cenocepacia and Methylobacterium organophilum. It has a role as a bacterial metabolite. It is a hopanoid and an amino cyclitol. It derives from a bacteriohopane-32,33,34,35-tetrol.
IUPAC name: (1R,2S,3R,4R,5S)-5-[(2S,3R,4R,7R)-7-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-2,3,4-trihydroxyoctoxy]-4-amino-1-(hydroxymethyl)cyclopentane-1,2,3-triol
SMILES: C[C@H](CC[C@@H](O)[C@@H](O)[C@@H](O)CO[C@H]1[C@H](N)[C@@H](O)[C@H](O)[C@]1(O)CO)[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@H]12
SELFIES: [C][C@H1][Branch2][Ring2][=Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O][C@H1][C@H1][Branch1][C][N][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@][Ring1][Branch2][Branch1][C][O][C][O][C@H1][C][C][C@][Branch1][C][C][C@H1][C][C][C@@H1][C@@][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][=Branch2][C][C][C@@][Ring1][=N][Branch1][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][O][Ring2][Ring1][Branch2]
InChI: InChI=1S/C41H73NO8/c1-23(9-10-26(44)32(46)27(45)21-50-35-31(42)33(47)34(48)41(35,49)22-43)24-13-18-37(4)25(24)14-19-39(6)29(37)11-12-30-38(5)17-8-16-36(2,3)28(38)15-20-40(30,39)7/h23-35,43-49H,8-22,42H2,1-7H3/t23-,24-,25+,26-,27+,28+,29-,30-,31-,32-,33-,34+,35+,37+,38+,39-,40-,41-/m1/s1
Topological polar surface area: 177.0
XLogP: 6.4
The molecule is a pyridine alkaloid that is 2-phenylpyridine substituted by a methoxy group at position 4 and a (E)-(hydroxyimino)methyl group at position 6. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a bacterial metabolite and a marine metabolite. It is an aldoxime, an aromatic ether and a pyridine alkaloid.
IUPAC name: (NE)-N-[(4-methoxy-6-phenylpyridin-2-yl)methylidene]hydroxylamine
SMILES: COc1cc(/C=N/O)nc(-c2ccccc2)c1
SELFIES: [C][O][C][=C][C][Branch1][Ring2][/C][=N][/O][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C]
InChI: InChI=1S/C13H12N2O2/c1-17-12-7-11(9-14-16)15-13(8-12)10-5-3-2-4-6-10/h2-9,16H,1H3/b14-9+
Topological polar surface area: 54.7
XLogP: 2.5
The molecule is a 3beta-hydroxy steroid that is sitosterol substituted by an additional alpha-hydroxy group at position 7. It has been isolated from the roots of Breynia fruticosa. It has a role as a metabolite and a plant metabolite. It is a 7alpha-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a sitosterol. It derives from a hydride of a stigmastane.
IUPAC name: (3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
SMILES: CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
SELFIES: [C][C][C@H1][Branch2][Ring2][O][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][=C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C][C][Branch1][C][C][C]
InChI: InChI=1S/C29H50O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,22-27,30-31H,7-16H2,1-6H3/t19-,20-,22+,23-,24+,25+,26-,27+,28+,29-/m1/s1
Topological polar surface area: 40.5
XLogP: 8.2
The molecule is an O-acylcarnitine having 15-carboxypentadecanoyl as the acyl substituent. It has a role as a metabolite. It derives from a hexadecanedioic acid.
IUPAC name: 3-(15-carboxypentadecanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILES: C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCCCCCCCCCCCCC(=O)O
SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C23H43NO6/c1-24(2,3)19-20(18-22(27)28)30-23(29)17-15-13-11-9-7-5-4-6-8-10-12-14-16-21(25)26/h20H,4-19H2,1-3H3,(H-,25,26,27,28)
Topological polar surface area: 104.0
XLogP: 5.9
The molecule is a ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a N-tetracosanoylsphinganine. It is a conjugate acid of an Ins-1-P-Cer(d18:0/24:0)(1-).
IUPAC name: [(2S,3R)-3-hydroxy-2-(tetracosanoylamino)octadecyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C48H96NO11P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(51)49-40(41(50)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)39-59-61(57,58)60-48-46(55)44(53)43(52)45(54)47(48)56/h40-41,43-48,50,52-56H,3-39H2,1-2H3,(H,49,51)(H,57,58)/t40-,41+,43?,44-,45+,46+,47+,48?/m0/s1
Topological polar surface area: 206.0
XLogP: 13.9
The molecule is dianion of N-acetyl-D-hexosamine 1-phosphate arising from deprotonation of both phosphate OH groups. It is a conjugate base of a N-acetyl-D-hexosamine 1-phosphate.
IUPAC name: [(6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
SMILES: CC([O-])=NC1C(OP(=O)([O-])O)O[C@H](CO)C(O)C1O
SELFIES: [C][C][Branch1][C][O-1][=N][C][C][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O][O][C@H1][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][=C][O]
InChI: InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/p-2/t4-,5?,6?,7?,8?/m1/s1
Topological polar surface area: 171.0
XLogP: -3.8
The molecule is an aminobenzenesulfonic acid carrying an amino group at position 2. It is a conjugate acid of a 2-aminobenzenesulfonate.
IUPAC name: 2-aminobenzenesulfonic acid
SMILES: Nc1ccccc1S(=O)(=O)O
SELFIES: [N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)
Topological polar surface area: 88.8
XLogP: 0.4
The molecule is an alpha-amino acid ester obtained by formal condensation of the alpha-carboxy group of glutamic acid with methanol. It is an alpha-amino acid ester and a glutamic acid derivative.
IUPAC name: 4-amino-5-methoxy-5-oxopentanoic acid
SMILES: COC(=O)C(N)CCC(=O)O
SELFIES: [C][O][C][=Branch1][C][=O][C][Branch1][C][N][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H11NO4/c1-11-6(10)4(7)2-3-5(8)9/h4H,2-3,7H2,1H3,(H,8,9)
Topological polar surface area: 89.6
XLogP: -3.4
The molecule is a trehalose in which both glucose residues have beta-configuration at the anomeric carbon. It is a trehalose and a beta-D-glucoside.
IUPAC name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][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][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11+,12+/m1/s1
Topological polar surface area: 190.0
XLogP: -4.2
The molecule is a member of the class of tetrahydropyridines that is 2,3-dihydroxy-4-methoxy-1-methyl-6-oxo-1,2,3,6-tetrahydropyridine-3-carbonitrile having a beta-D-glucosyl residue attached at position 3 via a glycosidic bond. It has a role as a plant metabolite. It is a beta-D-glucoside, a tetrahydropyridine, an enol ether, a delta-lactam and an aliphatic nitrile.
IUPAC name: (2S,3R)-2-hydroxy-4-methoxy-1-methyl-6-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-pyridine-3-carbonitrile
SMILES: COC1=CC(=O)N(C)[C@@H](O)[C@]1(C#N)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][O][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][O][C@][Ring1][=Branch2][Branch1][Ring1][C][#N][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]
InChI: InChI=1S/C14H20N2O9/c1-16-8(18)3-7(23-2)14(5-15,13(16)22)25-12-11(21)10(20)9(19)6(4-17)24-12/h3,6,9-13,17,19-22H,4H2,1-2H3/t6-,9-,10+,11-,12+,13+,14-/m1/s1
Topological polar surface area: 173.0
XLogP: -2.9
The molecule is an oligosaccharide derivative consisting of two 2-acetamido-4-amino-2,4-dideoxy-alpha-D-fucosyloxy ((2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-galactosyl) monosaccharide units linked via a dithiodihexyl divalent group. One of a panel of synthetic oligosaccharide derivatives designed to reveal a critical role of the rare aminosugar 2-acetamido-4-amino-2,4-dideoxy-D-fucose (2-acetamido-4-amino-2,4,6-trideoxy-D-galactose; D-AAT) for serotype 1 immune recognition (PMID:29632881). It is an oligosaccharide derivative and an organic disulfide.
IUPAC name: N-[(2S,3R,4S,5R,6R)-2-[6-[6-[(2S,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxyhexyldisulfanyl]hexoxy]-5-amino-4-hydroxy-6-methyloxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@@H](OCCCCCCSSCCCCCCO[C@H]2O[C@H](C)[C@H](N)[C@H](O)[C@H]2N=C(C)O)O[C@H](C)[C@H](N)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch2][Ring2][Branch2][O][C][C][C][C][C][C][S][S][C][C][C][C][C][C][O][C@H1][O][C@H1][Branch1][C][C][C@H1][Branch1][C][N][C@H1][Branch1][C][O][C@H1][Ring1][=Branch2][N][=C][Branch1][C][C][O][O][C@H1][Branch1][C][C][C@H1][Branch1][C][N][C@@H1][Ring2][Ring2][Branch1][O]
InChI: InChI=1S/C28H54N4O8S2/c1-17-21(29)25(35)23(31-19(3)33)27(39-17)37-13-9-5-7-11-15-41-42-16-12-8-6-10-14-38-28-24(32-20(4)34)26(36)22(30)18(2)40-28/h17-18,21-28,35-36H,5-16,29-30H2,1-4H3,(H,31,33)(H,32,34)/t17-,18-,21+,22+,23-,24-,25+,26+,27+,28+/m1/s1
Topological polar surface area: 238.0
XLogP: -0.3