(3S,10S,13R,14R,17R)-17-[(E,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID: 157009879
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| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | NBGSQCOKVDHDGJ-KSXCUGBTSA-N |
| Rotatable Bond Count | 4.0 |
| Synonyms | Ergosta-8,22-dien-3-ol |
| Heavy Atom Count | 29.0 |
| Compound Name | (3S,10S,13R,14R,17R)-17-[(E,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Description | Alpha-dihydroergosterol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Alpha-dihydroergosterol can be found in tea, which makes alpha-dihydroergosterol a potential biomarker for the consumption of this food product. |
| Exact Mass | 398.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.355 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 672.0 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 398.7 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3S,10S,13R,14R,17R)-17-[(E,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,18-22,24-25,29H,9-17H2,1-6H3/b8-7+/t19-,20?,21?,22-,24+,25-,27-,28+/m0/s1 |
| Smiles | C[C@@H](/C=C/C(C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CCC4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C |
| Xlogp | 7.5 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C28H46O |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all