(2R,3R)-2-[4-[(E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-hydroxyphenoxy]-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid
PubChem CID: 10482829
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| Compound Synonyms | 203733-40-8, Salvianolic acid K, (2R,3R)-2-[4-[(E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-hydroxyphenoxy]-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid, (2R,3R)-2-(4-((E)-3-((R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy)-3-oxoprop-1-en-1-yl)-2-hydroxyphenoxy)-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid |
|---|---|
| Topological Polar Surface Area | 232.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 894.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,3R)-2-[4-[(E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-hydroxyphenoxy]-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C27H24O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AZOCLKLJIKZOLF-ZPOOTWMUSA-N |
| Fcsp3 | 0.1481481481481481 |
| Logs | -4.252 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.213 |
| Compound Name | (2R,3R)-2-[4-[(E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-hydroxyphenoxy]-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 556.122 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 556.122 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 556.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.374651200000002 |
| Inchi | InChI=1S/C27H24O13/c28-16-5-1-14(10-18(16)30)11-22(26(35)36)39-23(33)8-3-13-2-7-21(20(32)9-13)40-25(27(37)38)24(34)15-4-6-17(29)19(31)12-15/h1-10,12,22,24-25,28-32,34H,11H2,(H,35,36)(H,37,38)/b8-3+/t22-,24-,25-/m1/s1 |
| Smiles | C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O[C@H]([C@@H](C3=CC(=C(C=C3)O)O)O)C(=O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients