2-(2-((4-(beta-D-Glucopyranosyloxy)benzyl)oxy)-2-oxoethyl)-2-hydroxysuccinic acid
PubChem CID: 91973797
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| Compound Synonyms | PARISHIN E, 952068-57-4, ParishinE, 2-hydroxy-2-[2-oxo-2-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]ethyl]butanedioic acid, 2-(2-((4-(beta-D-Glucopyranosyloxy)benzyl)oxy)-2-oxoethyl)-2-hydroxysuccinic acid, 2-(2-{[4-(beta-D-Glucopyranosyloxy)benzyl]oxy}-2-oxoethyl)-2-hydroxysuccinic acid, Parishin E (Standard), HY-N2126R, HY-N2126, AKOS030530170, AC-34038, DA-76601, MS-28433, CS-0018677, 111-906-1, 2-hydroxy-2-{2-oxo-2-[(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]ethyl}butanedioic acid |
|---|---|
| Topological Polar Surface Area | 221.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 662.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-hydroxy-2-[2-oxo-2-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]ethyl]butanedioic acid |
| Prediction Hob | 0.0 |
| Xlogp | -2.0 |
| Molecular Formula | C19H24O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XAIUTKHLNZBMEG-HUNOYVTQSA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -1.186 |
| Rotatable Bond Count | 11.0 |
| Logd | -0.949 |
| Compound Name | 2-(2-((4-(beta-D-Glucopyranosyloxy)benzyl)oxy)-2-oxoethyl)-2-hydroxysuccinic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.122 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.122 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 460.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.4439556000000007 |
| Inchi | InChI=1S/C19H24O13/c20-7-11-14(24)15(25)16(26)17(32-11)31-10-3-1-9(2-4-10)8-30-13(23)6-19(29,18(27)28)5-12(21)22/h1-4,11,14-17,20,24-26,29H,5-8H2,(H,21,22)(H,27,28)/t11-,14-,15+,16-,17-,19?/m1/s1 |
| Smiles | C1=CC(=CC=C1COC(=O)CC(CC(=O)O)(C(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gastrodia Elata (Plant) Rel Props:Source_db:cmaup_ingredients