Clerosterol
precursor
Showing entry for Clerosterol
Identification
- PhytoHub ID
- PHUB000473
- Name
- Clerosterol
- Systematic Name
- Not Available
- Synonyms
- Stigmastadienol
- CAS Number
- Not Available
- Average Mass
- 412.702
- Monoisotopic Mass
- 412.370516166
- Chemical Formula
- C29H48O
- IUPAC Name
- (9aR,11aR)-1-[(2R,5S)-5-ethyl-6-methylhept-6-en-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol
- InChI Key
- GHGKPLPBPGYSOO-VFEVHFPZSA-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/h10,20-21,23-27,30H,2,7-9,11-18H2,1,3-6H3/t20-,21+,23?,24?,25?,26?,27?,28+,29-/m1/s1
- SMILES
CC[C@@H](CC[C@@H](C)C1CCC2C3CC=C4CC(O)CC[C@]4(C)C3CC[C@]12C)C(C)=C
- Structure
Structure for Clerosterol
Calculated Properties
- Solubility (ALOGPS)
- 1.35e-04 g/l
- LogS (ALOGPS)
- -6.49
- LogP (ALOGPS)
- 7.56
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 6
- Polar Surface Area
- 20.23
- Refractivity
- 129.54359999999997
- Polarizability
- 52.984463106879595
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -1.397243770292629
- pKa (strongest acidic)
- 18.20428950550382
- Number of Rings
- 4
- Rule of Five
- No
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- Yes
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Phytosterols
- Sub-class
- Not Available
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| JP002698 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP002749 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP002860 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP004124 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP008179 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP008291 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Olive oil | Fats and oils | Publications | Show | |
| Peanut | Nuts | 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