precursor

Showing entry for Citrostadienol

Identification

PhytoHub ID
PHUB000482
Name
Citrostadienol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
426.729
Monoisotopic Mass
426.38616623
Chemical Formula
C30H50O
IUPAC Name
(5aS,6S,7S,9aS,11aR)-6,9a,11a-trimethyl-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
LPZCCMIISIBREI-VMZJTLAQSA-N
InChI Identifier
InChI=1S/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h8,11,19-21,24-28,31H,9-10,12-18H2,1-7H3/b22-8-/t20-,21+,24?,25+,26?,27?,28+,29-,30+/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)[C@H]2C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
7.56e-05 g/l
LogS (ALOGPS)
-6.75
LogP (ALOGPS)
7.85
Hydrogen Acceptors
1
Hydrogen Donors
1
Rotatable Bond Count
5
Polar Surface Area
20.23
Refractivity
135.0877
Polarizability
54.56957747159784
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-1.0677290518229814
pKa (strongest acidic)
18.957638198850066
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 Online Resources

Record IDSourceDescriptionView
JP002696MassBankEI-B Spectrum - -, [M]+*View Spectra
JP008181MassBankEI-B Spectrum - -, [M]+*View Spectra

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView

Food Sources

No food source information available

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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