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
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Taxonomy

Family
Terpenoids
Class
Phytosterols
Sub-class
Not Available

Spectra

Record IDSourceDescriptionView
JP009506MassBankEI-B Spectrum - -, [M]+*View Spectra
JP011384MassBankEI-B Spectrum - -, [M]+*View Spectra

Food Sources

Metabolism

No metabolism information available

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