24-Ethyl-trans-22-dehydrocholesterol
PubChem CID: 6857781
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| Compound Synonyms | Spectrum5_000579, BSPBio_003523, SPECTRUM1504051, CCG-38753, 24-Ethyl-trans-22-dehydrocholesterol, SDCCGMLS-0066806.P001, NCGC00178011-01, NCGC00178011-02, SR-05000002652, SR-05000002652-1 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Description | 24-ethyl-trans-22-dehydrocholesterol 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. 24-ethyl-trans-22-dehydrocholesterol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 24-ethyl-trans-22-dehydrocholesterol can be found in sunflower, which makes 24-ethyl-trans-22-dehydrocholesterol a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 674.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3S,10R,13R,17R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Nih Violation | False |
| Class | Steroids and steroid derivatives |
| Xlogp | 8.6 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Stigmastanes and derivatives |
| Molecular Formula | C29H48O |
| Inchi Key | HCXVJBMSMIARIN-ZIPLBMGGSA-N |
| Rotatable Bond Count | 5.0 |
| Compound Name | 24-Ethyl-trans-22-dehydrocholesterol |
| Kingdom | Organic compounds |
| Exact Mass | 412.371 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 412.371 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 412.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Inchi | InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21?,23+,24?,25-,26?,27?,28+,29-/m1/s1 |
| Smiles | CCC(/C=C/[C@@H](C)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Stigmastanes and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Helianthus Annuus (Plant) Rel Props:Source_db:fooddb_chem_all