(-)-Phaselic acid
PubChem CID: 4484594
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| Compound Synonyms | (-)-Phaselic acid, C13H12O5, SCHEMBL3633011, YRA17079, (-)-Phaselic acid, 2-O-Caffeoylmalic acid, Caffeoylmalate, Coumaroyl malic acid |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 430.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]butanedioic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C13H12O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PMKQSEYPLQIEAY-UHFFFAOYSA-N |
| Fcsp3 | 0.1538461538461538 |
| Logs | -1.214 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.579 |
| Compound Name | (-)-Phaselic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 296.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.053 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 296.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.816660771428571 |
| Inchi | InChI=1S/C13H12O8/c14-8-3-1-7(5-9(8)15)2-4-12(18)21-10(13(19)20)6-11(16)17/h1-5,10,14-15H,6H2,(H,16,17)(H,19,20) |
| Smiles | C1=CC(=C(C=C1C=CC(=O)OC(CC(=O)O)C(=O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Rubescens (Plant) Rel Props:Source_db:cmaup_ingredients