Avenasterol (delta7-)
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
Structure for Avenasterol (delta7-)
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
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Phytosterols
- Sub-class
- Not Available
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Peanut butter | Fats and oils | 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