5-Stigmastene-3beta,7alpha-diol
PubChem CID: 157009859
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| Compound Synonyms | 5-Stigmastene-3beta,7alpha-diol |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | SXJVFYZNUGGHRG-DABQDANMSA-N |
| Rotatable Bond Count | 6.0 |
| Heavy Atom Count | 31.0 |
| Compound Name | 5-Stigmastene-3beta,7alpha-diol |
| Description | 5-stigmastene-3beta,7alpha-diol belongs to stigmastanes and derivatives class of compounds. Those are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. 5-stigmastene-3beta,7alpha-diol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 5-stigmastene-3beta,7alpha-diol can be found in pineapple, which makes 5-stigmastene-3beta,7alpha-diol a potential biomarker for the consumption of this food product. |
| Exact Mass | 430.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.381 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 668.0 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 430.7 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3S,7S,10R,13R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C29H50O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,22-27,30-31H,7-16H2,1-6H3/t19-,20-,22+,23?,24?,25?,26-,27?,28+,29-/m1/s1 |
| Smiles | CC[C@H](CC[C@@H](C)C1CCC2[C@@]1(CCC3C2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C)C(C)C |
| Xlogp | 8.2 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C29H50O2 |
- 1. Outgoing r'ship
FOUND_INto/from Ananas Comosus (Plant) Rel Props:Source_db:fooddb_chem_all