Ergosterol
precursor
Showing entry for Ergosterol
Identification
- PhytoHub ID
- PHUB000476
- Name
- Ergosterol
- Systematic Name
- Not Available
- Synonyms
- Ergosterin
- Provitamin D2
- CAS Number
- Not Available
- Average Mass
- 396.659
- Monoisotopic Mass
- 396.339216037
- Chemical Formula
- C28H44O
- IUPAC Name
- (7S,9aR,11aR)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol
- InChI Key
- DNVPQKQSNYMLRS-KQYMERMZSA-N
- InChI Identifier
InChI=1S/C28H44O/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/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24?,25?,26?,27-,28+/m0/s1
- SMILES
CC(C)[C@@H](C)\C=C\[C@@H](C)C1CCC2C3=CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C
- Structure
Structure for Ergosterol
Calculated Properties
- Solubility (ALOGPS)
- 1.56e-04 g/l
- LogS (ALOGPS)
- -6.41
- LogP (ALOGPS)
- 7.39
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 4
- Polar Surface Area
- 20.23
- Refractivity
- 127.13169999999995
- Polarizability
- 49.692727896601845
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -1.3681497086596925
- pKa (strongest acidic)
- 18.270805421445605
- Number of Rings
- 4
- Rule of Five
- No
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
- PubChem
- 21775588
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Phytosterols
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Steroids and steroid derivatives
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Ergostane steroids
- Direct Parent Name
- Ergosterols and derivatives
- Alternative Parent Names
- ["3-beta-hydroxy delta-5-steroids", "3-beta-hydroxysteroids", "3-hydroxy delta-7-steroids", "Cyclic alcohols and derivatives", "Delta-5-steroids", "Delta-7-steroids", "Hydrocarbon derivatives", "Secondary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["3-beta-hydroxy-delta-5-steroid", "3-beta-hydroxysteroid", "3-hydroxy-delta-5-steroid", "3-hydroxy-delta-7-steroid", "3-hydroxysteroid", "Alcohol", "Aliphatic homopolycyclic compound", "Cyclic alcohol", "Delta-5-steroid", "Delta-7-steroid", "Ergosterol-skeleton", "Hydrocarbon derivative", "Hydroxysteroid", "Organic oxygen compound", "Organooxygen compound", "Secondary alcohol"]
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| JP009506 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP011384 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Common mushroom | Mushrooms | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available