precursor

Showing entry for Avenasterol (delta7-)

Identification

PhytoHub ID
PHUB000469
Name
Avenasterol (delta7-)
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
412.702
Monoisotopic Mass
412.370516166
Chemical Formula
C29H48O
IUPAC Name
(5aS,7S,9aS,11aR)-9a,11a-dimethyl-1-[(2R,5Z)-5-(propan-2-yl)hept-5-en-2-yl]-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-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
[H][C@@]12CC=C3C4CCC([C@H](C)CC\C(=C\C)C(C)C)[C@@]4(C)CCC3[C@@]1(C)CC[C@H](O)C2
Structure
Similar Structures

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
52.856070711346035
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-1.3283583703607977
pKa (strongest acidic)
18.361777845540015
Number of Rings
4
Rule of Five
No
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Phytosterols
Sub-class
Not Available

Spectra from Online Resources

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

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView

Food Sources

NameGroup
Peanut butterFats and oils PublicationsShow

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

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