(R)-rosmarinate
PubChem CID: 25245604
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | (R)-rosmarinate, (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoate, (2R)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoate, rosmary acid, CHEBI:71493, (2R)-O-caffeoyl-3-(3,4-dihydroxyphenyl)lactate, Q27139658 |
|---|---|
| Topological Polar Surface Area | 147.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 514.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C18H15O8- |
| Prediction Swissadme | 0.0 |
| Inchi Key | DOUMFZQKYFQNTF-WUTVXBCWSA-M |
| Fcsp3 | 0.1111111111111111 |
| Logs | -2.432 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.65 |
| Compound Name | (R)-rosmarinate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 359.077 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 359.077 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 359.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.434060461538462 |
| Inchi | InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/p-1/b6-3+/t16-/m1/s1 |
| Smiles | C1=CC(=C(C=C1C[C@H](C(=O)[O-])OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arnebia Euchroma (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Coccifera (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rhizomnium Magnifolium (Plant) Rel Props:Source_db:cmaup_ingredients