Ergosterol 5alpha,8alpha-epidioxide
PubChem CID: 5379713
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| Compound Synonyms | NSC 31324, Ergosterol 5.alpha.,8.alpha.-epidioxide, 5a,8a-Peroxyergosterol, 5alpha,8alpha-epidioxyergosta-6,22-dien-3beta-ol, 5.alpha.,8.alpha.-Ergosta-6,22-dien-3.beta.-ol, 5,8-epidioxy-, Ergosta-6,22-dien-3-ol, 5,8-epidioxy-, (3.beta.,5.alpha.,8.alpha.,22E)-, VXOZCESVZIRHCJ-BQYQJAHWSA-N, Ergosterol 5alpha ,8alpha -epidioxide, BS-1255, (-)-5alpha,8alpha-Epidioxyergosta-6,22-dien-3beta-ol, 5,8-Epidioxy-5-.alpha.,8-.alpha.-ergosta-6,22-dien-3-.beta.-ol, 5,8-Epidioxy-2H-cyclopenta[a]phenanthrene, ergosta-6,22-dien-3-ol deriv. |
|---|---|
| Topological Polar Surface Area | 38.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Description | obtained from leaves of Ananas comosus (pineapple). Ergosterol peroxide is found in pineapple and fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 772.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[(E)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol |
| Nih Violation | True |
| Class | Steroids and steroid derivatives |
| Xlogp | 6.7 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Ergostane steroids |
| Molecular Formula | C28H44O3 |
| Inchi Key | VXOZCESVZIRHCJ-BQYQJAHWSA-N |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Synonyms | (-)-5alpha,8alpha-Epidioxyergosta-6,22-dien-3beta-ol, 5a,8a-Peroxyergosterol, 5alpha,8alpha-Epidioxyergosta-6,22-dien-3beta-ol, Ergosterol 5&alpha, ,8&alpha, -epidioxide, Ergosterol endoperoxide, Ergosterol peroxide, ERGOSTEROL-5,8-PEROXIDE, O-(trifluoromethyl)cinnamic acid, Peroxyergosterol, Ergosterol 5alpha ,8alpha -epidioxide, ERGOSTEROL-5,8-peroxide, O-(Trifluoromethyl)cinnamic acid, 3-Hydroxy-5,7-epidioxyergosta-6,22-diene, 5,8-Epidioxyergosta-6,22-dien-3-ol |
| Compound Name | Ergosterol 5alpha,8alpha-epidioxide |
| Kingdom | Organic compounds |
| Exact Mass | 428.329 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 428.329 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 428.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Inchi | InChI=1S/C28H44O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,15-16,18-24,29H,9-14,17H2,1-6H3/b8-7+ |
| Smiles | CC(C)C(C)/C=C/C(C)C1CCC2C1(CCC3C24C=CC5(C3(CCC(C5)O)C)OO4)C |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Ergostane steroids |
- 1. Outgoing r'ship
FOUND_INto/from Ananas Comosus (Plant) Rel Props:Source_db:fooddb_chem_all