Identification

PhytoHub ID
PHUB000469
Name
Avenasterol (delta7-)
Synonyms
Not Available
CAS Number
Not Available
Average Mass
412.6908
Monoisotopic Mass
412.370516158
Chemical Formula
C29H48O
IUPAC Name
(2S,5S,7S,15R)-14-[(2R,5Z)-5-isopropylhept-5-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol
InChI Key
MCWVPSBQQXUCTB-PNOHOJSCSA-N
InChI Identifier
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,11,19-20,22-23,25-27,30H,8-10,12-18H2,1-6H3/b21-7-/t20-,22+,23+,25?,26?,27?,28+,29-/m1/s1
SMILES
C\C=C(\CC[C@@H](C)C1CCC2C3=CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)C(C)C
Structure

Calculated Properties

Solubility (ALOGPS)
9.25e-05 g/l
LogS (ALOGPS)
-6.65
LogP (ALOGPS)
7.62
Hydrogen Acceptors
1
Hydrogen Donors
1
Rotatable Bond Count
5
Polar Surface Area
20.23
Refractivity
130.6161
Polarizability
53.41566461683634
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-1.3283583703607977
pKa (strongest acidic)
18.361777845540015
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Taxonomy

Family
Terpenoids
Class
Phytosterols
Sub-class
Not Available

Spectra

Record IDSourceDescriptionView
JP002698MassBankEI-B Spectrum - -, [M]+*View Spectra
JP009475MassBankEI-B Spectrum - -, [M]+*View Spectra
JP009476MassBankEI-B Spectrum - -, [M]+*View Spectra

Food Sources

NameGroup
Peanut butterFats and oils PublicationsShow

Metabolism

No metabolism information available

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