Ergosterol
precursor
Showing entry for Ergosterol
Identification
- PhytoHub ID
- PHUB000476
- Name
- Ergosterol
- Synonyms
- Ergosterin
- Provitamin D2
- CAS Number
- Not Available
- Average Mass
- 396.6484
- Monoisotopic Mass
- 396.33921603
- Chemical Formula
- C28H44O
- IUPAC Name
- (2R,5S,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-7,9-dien-5-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
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
- 49.94491095494317
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -1.3681497086596925
- pKa (strongest acidic)
- 18.270805421445605
External Links
- PubChem
- 21775588
Taxonomy
- Family
- Terpenoids
- Class
- Phytosterols
- Sub-class
- Not Available
Spectra
| 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 |
Metabolism
No metabolism information available
Ergosterol