R-(+)-Marmin-6'-Cis-Vaccenoate
PubChem CID: 71584691
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| Compound Synonyms | R-(+)-Marmin-6'-cis-vaccenoate, ((E,3R)-2-hydroxy-2,6-dimethyl-8-(2-oxochromen-7-yl)oxyoct-6-en-3-yl) (Z)-octadec-11-enoate, [(E,3R)-2-hydroxy-2,6-dimethyl-8-(2-oxochromen-7-yl)oxyoct-6-en-3-yl] (Z)-octadec-11-enoate, CHEMBL2346918, BDBM50490809, R-(+)-Marmin-6''''-cis-vaccenoate, R-(+)-MARMIN-6''-CIS-VACCENOATE |
|---|---|
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 872.0 |
| 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] (Z)-octadec-11-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 11.0 |
| Molecular Formula | C37H56O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RGIBFXLLLNMYOY-YZLPGLLOSA-N |
| Fcsp3 | 0.6216216216216216 |
| Logs | -3.351 |
| Rotatable Bond Count | 24.0 |
| Logd | 5.297 |
| Compound Name | R-(+)-Marmin-6'-Cis-Vaccenoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 596.408 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 596.408 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 596.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.9938568232558165 |
| Inchi | InChI=1S/C37H56O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-35(38)43-34(37(3,4)40)25-21-30(2)27-28-41-32-24-22-31-23-26-36(39)42-33(31)29-32/h10-11,22-24,26-27,29,34,40H,5-9,12-21,25,28H2,1-4H3/b11-10-,30-27+/t34-/m1/s1 |
| Smiles | CCCCCC/C=C\CCCCCCCCCC(=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 | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aegle Marmelos (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all