Showing Metabocard for 3-dehydro-4alpha-methylzymosterol (BASm0008709)
| Common Name | 3-dehydro-4alpha-methylzymosterol |
|---|---|
| Description | 4a-Methyl-5a-cholesta-8,24-dien-3-one is an intermediate in the Cholesterol biosynthesis pathway, in a reaction catalyzed by the enzyme 3-keto-steroid reductase [EC 1.1.1.270]. (MetaCyc Pathway: cholesterol biosynthesis). |
| Structure | |
| Molecular Formula | C28H44O |
| Average Mass | 396.64840 |
| Monoisotopic Mass | 396.33922 |
| IUPAC Name | (2S,6S,7S,11R,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-one |
| Traditional Name | (2s,6s,7s,11r,14r,15r)-2,6,15-trimethyl-14-[(2r)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-one |
| CAS Registry Number | 7377-73-3 |
| SMILES | CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3 |
| InChI Identifier | InChI=1S/C28H44O/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/h8,19-20,22-24H,7,9-17H2,1-6H3/t19-,20+,22-,23+,24+,27-,28+/m1/s1 |
| InChI Key | DBPZYKHQDWKORQ-SINUOACOSA-N |
| CHEBI ID | CHEBI:136486 |
| HMDB ID | HMDB0000981 |
| State | Not Available |
| Water Solubility | 5.64e-04 g/l |
| logP | 7.22 |
| logS | -5.85 |
| pKa (Strongest Acidic) | 19.83 |
| pKa (Strongest Basic) | -7.41 |
| Hydrogen Acceptor Count | 1 |
| Hydrogen Donor Count | 0 |
| Polar Surface Area | 17.07 Ų |
| Rotatable Bond Count | 4 |
| Physiological Charge | 0 |
| Formal Charge | 0 |
| Refractivity | 124.75 m³·mol⁻¹ |
| Polarizability | 50.94 |