precursor

Showing entry for delta-5,24-Stigmastadienol

Identification

PhytoHub ID
PHUB001459
Name
delta-5,24-Stigmastadienol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
412.702
Monoisotopic Mass
412.370516166
Chemical Formula
C29H48O
IUPAC Name
(7S,9aR,11aR)-1-[(2R)-5-ethyl-6-methylhept-5-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
YYLFLRIUDMIWTD-JUTJDYIZSA-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/h10,20,23-27,30H,7-9,11-18H2,1-6H3/t20-,23+,24?,25?,26?,27?,28+,29-/m1/s1
SMILES
CCC(CC[C@@H](C)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)=C(C)C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.65e-04 g/l
LogS (ALOGPS)
-6.19
LogP (ALOGPS)
6.86
Hydrogen Acceptors
1
Hydrogen Donors
1
Rotatable Bond Count
5
Polar Surface Area
20.23
Refractivity
130.34949999999998
Polarizability
52.84501822776542
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
No

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Phytosterols
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
ApricotFruit, Drupes 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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