Maesaquinone
PubChem CID: 6383665
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| Compound Synonyms | Maesaquinone, 19833-20-6, 2,5-Dihydroxy-3-methyl-6-((E)-nonadec-14-enyl)-[1,4]benzoquinone, 2,5-dihydroxy-3-methyl-6-[(E)-nonadec-14-enyl]cyclohexa-2,5-diene-1,4-dione, 2-(14-Nonadecenyl)-3,6-dihydroxy-5-methyl-1,4-benzoquinone, 2,5-Cyclohexadiene-1,4-dione, 2,5-dihydroxy-3-methyl-6-(14-nonadecenyl)- (VAN), 2,5-dihydroxy-3-methyl-6-((E)-nonadec-14-enyl)cyclohexa-2,5-diene-1,4-dione, AKOS040740280, FM59671, AM-573/20891002, 2,5-dihydroxy-3-methyl-6-(14-nonadecenyl)-1,4-benzoquinone, (E)-2,5-dihydroxy-3-methyl-6-(nonadec-14-enyl)cyclohexa-2,5-diene-1,4-dione, 2,5-Cyclohexadiene-1,4-dione, 2,5-dihydroxy-3-methyl-6-(14-nonadecenyl)-, 2,5-Cyclohexadiene-1,4-dione, 2,5-dihydroxy-3-methyl-6-(14-nonadecenyl)-(VAN) |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 625.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,5-dihydroxy-3-methyl-6-[(E)-nonadec-14-enyl]cyclohexa-2,5-diene-1,4-dione |
| Prediction Hob | 0.0 |
| Xlogp | 9.2 |
| Molecular Formula | C26H42O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UEFNZITZGVWLFK-VOTSOKGWSA-N |
| Fcsp3 | 0.6923076923076923 |
| Logs | -3.721 |
| Rotatable Bond Count | 17.0 |
| Logd | 4.286 |
| Compound Name | Maesaquinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 418.308 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.308 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 418.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.096882000000001 |
| Inchi | InChI=1S/C26H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(29)23(27)21(2)24(28)26(22)30/h6-7,27,30H,3-5,8-20H2,1-2H3/b7-6+ |
| Smiles | CCCC/C=C/CCCCCCCCCCCCCC1=C(C(=O)C(=C(C1=O)O)C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Maesa Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Maesa Japonica (Plant) Rel Props:Source_db:cmaup_ingredients