precursor

Showing entry for Sitostanol-beta

Identification

PhytoHub ID
PHUB000478
Name
Sitostanol-beta
Systematic Name
Not Available
Synonyms
  • Dihydrositosterol
  • Fucostanol
  • Stigmastanol
CAS Number
Not Available
Average Mass
416.734
Monoisotopic Mass
416.401816294
Chemical Formula
C29H52O
IUPAC Name
(7S,9aS,11aR)-1-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-ol
InChI Key
LGJMUZUPVCAVPU-REUBFNFGSA-N
InChI Identifier
InChI=1S/C29H52O/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/h19-27,30H,7-18H2,1-6H3/t20-,21-,22?,23+,24?,25?,26?,27?,28+,29-/m1/s1
SMILES
CC[C@H](CC[C@@H](C)C1CCC2C3CCC4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)C(C)C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.14e-05 g/l
LogS (ALOGPS)
-7.56
LogP (ALOGPS)
7.23
Hydrogen Acceptors
1
Hydrogen Donors
1
Rotatable Bond Count
6
Polar Surface Area
20.23
Refractivity
128.91609999999997
Polarizability
54.728449282991974
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-1.3569562491413656
pKa (strongest acidic)
18.296396321121705
Number of Rings
4
Rule of Five
No
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
Yes

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Phytosterols
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

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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