3beta-Ergosta-5,23-dien-3-ol
PubChem CID: 131751535
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| Compound Synonyms | 3beta-Ergosta-5,23-dien-3-ol, CHEBI:175191, (3S,10R,13R,17R)-17-[(E,2R)-5,6-dimethylhept-4-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 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Description | Constituent of Zea mays (sweet corn). 3beta-Ergosta-5,23-dien-3-ol is found in cereals and cereal products, fats and oils, and corn. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 672.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3S,10R,13R,17R)-17-[(E,2R)-5,6-dimethylhept-4-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 | 8.3 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Ergostane steroids |
| Molecular Formula | C28H46O |
| Inchi Key | CRJHBQFJDHZHGO-QTKXVCRCSA-N |
| Rotatable Bond Count | 4.0 |
| Synonyms | 24-MDHC, 24-Methyl-23-dehydrocholesterol, 3b-Ergosta-5,23-dien-3-ol, 3Β-ergosta-5,23-dien-3-ol |
| Compound Name | 3beta-Ergosta-5,23-dien-3-ol |
| Kingdom | Organic compounds |
| Exact Mass | 398.355 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 398.355 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 398.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| 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/h7,9,18,20,22-26,29H,8,10-17H2,1-6H3/b19-7+/t20-,22+,23?,24-,25?,26?,27+,28-/m1/s1 |
| Smiles | C[C@H](C/C=C(\C)/C(C)C)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)O)C)C |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Ergosterols and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all