Delta-8'-Merulinic acid A
PubChem CID: 21591019
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Delta-8'-Merulinic acid A, Merulinic acid A, CHEMBL476715, CHEBI:217771, DTXSID301228000, 2-(8Z)-8-Heptadecen-1-yl-4,6-dihydroxybenzoic acid, 2-[(Z)-heptadec-8-enyl]-4,6-dihydroxybenzoic acid |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 421.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(Z)-heptadec-8-enyl]-4,6-dihydroxybenzoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 9.3 |
| Molecular Formula | C24H38O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IXDZSQUQSCLSSD-KTKRTIGZSA-N |
| Fcsp3 | 0.625 |
| Logs | -2.487 |
| Rotatable Bond Count | 16.0 |
| Logd | 4.433 |
| Compound Name | Delta-8'-Merulinic acid A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.277 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 390.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.210468228571427 |
| Inchi | InChI=1S/C24H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-21(25)19-22(26)23(20)24(27)28/h9-10,18-19,25-26H,2-8,11-17H2,1H3,(H,27,28)/b10-9- |
| Smiles | CCCCCCCC/C=C\CCCCCCCC1=C(C(=CC(=C1)O)O)C(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chimonanthus Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all