R-(+)-Marmin-6'-Palmitate
PubChem CID: 71584689
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| Compound Synonyms | R-(+)-Marmin-6'-palmitate, ((E,3R)-2-hydroxy-2,6-dimethyl-8-(2-oxochromen-7-yl)oxyoct-6-en-3-yl) hexadecanoate, [(E,3R)-2-hydroxy-2,6-dimethyl-8-(2-oxochromen-7-yl)oxyoct-6-en-3-yl] hexadecanoate, CHEMBL2346916, R-(+)-Marmin-6''''-palmitate, BDBM50490810, R-(+)-MARMIN-6''-PALMITATE |
|---|---|
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 800.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | Q9Y6M9 |
| Iupac Name | [(E,3R)-2-hydroxy-2,6-dimethyl-8-(2-oxochromen-7-yl)oxyoct-6-en-3-yl] hexadecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 10.8 |
| Molecular Formula | C35H54O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XXIJAXDMARSSBX-KEDDETGJSA-N |
| Fcsp3 | 0.6571428571428571 |
| Logs | -5.753 |
| Rotatable Bond Count | 23.0 |
| Logd | 5.267 |
| Compound Name | R-(+)-Marmin-6'-Palmitate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 570.392 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 570.392 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 570.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.812316004878051 |
| Inchi | InChI=1S/C35H54O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-33(36)41-32(35(3,4)38)23-19-28(2)25-26-39-30-22-20-29-21-24-34(37)40-31(29)27-30/h20-22,24-25,27,32,38H,5-19,23,26H2,1-4H3/b28-25+/t32-/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)O[C@H](CC/C(=C/COC1=CC2=C(C=C1)C=CC(=O)O2)/C)C(C)(C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aegle Folia (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Aegle Marmelos (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Crataeva Marmelos (Plant) Rel Props:Reference: