4-Methylzymosterol
PubChem CID: 56927972
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| Compound Synonyms | 4-methylzymosterol, 31-nor-Lanost-8-en-3beta-ol, CHEBI:63841, 4-methyl-5alpha-cholesta-8,24-dien-3beta-ol, 4-methyl-5alpha-cholesta-8(9),24-dien-3beta-ol, Q27132845 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Description | 31-nor-lanost-8-en-3beta-ol, also known as 4-methyl-5alpha-cholesta-8(9),24-dien-3beta-ol, belongs to cholesterols and derivatives class of compounds. Those are compounds containing a 3-hydroxylated cholestane core. 31-nor-lanost-8-en-3beta-ol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 31-nor-lanost-8-en-3beta-ol can be found in a number of food items such as orange bell pepper, red bell pepper, pepper (c. annuum), and green bell pepper, which makes 31-nor-lanost-8-en-3beta-ol a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 682.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Nih Violation | False |
| Class | Steroids and steroid derivatives |
| Xlogp | 8.0 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Cholestane steroids |
| Molecular Formula | C28H46O |
| Inchi Key | FOUJWBXBKVVHCJ-UTTOWGKWSA-N |
| Rotatable Bond Count | 4.0 |
| Synonyms | 4-Methyl-5alpha-cholesta-8(9),24-dien-3beta-ol, 4-Methyl-5a-cholesta-8(9),24-dien-3b-ol, 4-Methyl-5α-cholesta-8(9),24-dien-3β-ol, 31-Nor-lanost-8-en-3b-ol, 31-Nor-lanost-8-en-3β-ol |
| Compound Name | 4-Methylzymosterol |
| 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 | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Inchi | InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24,26,29H,7,9-17H2,1-6H3/t19-,20?,22-,23+,24+,26+,27-,28+/m1/s1 |
| Smiles | CC1[C@@H]2CCC3=C([C@]2(CC[C@@H]1O)C)CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC=C(C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Cholesterols and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lycopersicon Esculentum (Plant) Rel Props:Source_db:fooddb_chem_all