Identification

PhytoHub ID
PHUB000480
Name
Spinasterol-alpha
Systematic Name
Not Available
Synonyms
  • Bessisterol
  • Chondrillasterol
  • Spinasterin-alpha
CAS Number
Not Available
Average Mass
412.702
Monoisotopic Mass
412.370516166
Chemical Formula
C29H48O
IUPAC Name
(5aS,7S,9aS,11aR)-1-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-ol
InChI Key
JZVFJDZBLUFKCA-UAIKSZAVNA-N
InChI Identifier
InChI=1/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/h8-9,11,19-23,25-27,30H,7,10,12-18H2,1-6H3/b9-8+/t20-,21-,22+,23+,25?,26?,27?,28+,29-/s2
SMILES
[H][[email protected]@]12CC=C3C4CCC([[email protected]](C)\C=C\[[email protected]@H](CC)C(C)C)[[email protected]@]4(C)CCC3[[email protected]@]1(C)CC[[email protected]](O)C2
Structure

Calculated Properties

Solubility (ALOGPS)
3.40e-05 g/l
LogS (ALOGPS)
-7.08
LogP (ALOGPS)
7.46
Hydrogen Acceptors
1
Hydrogen Donors
1
Rotatable Bond Count
5
Polar Surface Area
20.23
Refractivity
130.88269999999997
Polarizability
52.626008311621916
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 Precursor

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
AlfalfaHerbs and Spices PublicationsShow
Peanut butterFats and oils PublicationsShow
SpinachVegetables, Leaf vegetables PublicationsShow

Food Sources of its Precursor(s)

No food source information available of its precursor(s)

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No inter-individual variations available

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