precursor

Showing entry for Fucosterol

Identification

PhytoHub ID
PHUB000477
Name
Fucosterol
Systematic Name
Not Available
Synonyms
  • Fucosterin
CAS Number
Not Available
Average Mass
412.702
Monoisotopic Mass
412.370516166
Chemical Formula
C29H48O
IUPAC Name
(7S,9aR,11aR)-9a,11a-dimethyl-1-[(2R,5Z)-5-(propan-2-yl)hept-5-en-2-yl]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol
InChI Key
OSELKOCHBMDKEJ-APCSMPPYSA-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/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7-/t20-,23+,24?,25?,26?,27?,28+,29-/m1/s1
SMILES
C\C=C(\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)
7.48e-05 g/l
LogS (ALOGPS)
-6.74
LogP (ALOGPS)
7.60
Hydrogen Acceptors
1
Hydrogen Donors
1
Rotatable Bond Count
5
Polar Surface Area
20.23
Refractivity
130.6161
Polarizability
53.360443442792985
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 Online Resources

Record IDSourceDescriptionView
JP002698MassBankEI-B Spectrum - -, [M]+*View Spectra
JP002749MassBankEI-B Spectrum - -, [M]+*View Spectra
JP002860MassBankEI-B Spectrum - -, [M]+*View Spectra
JP004124MassBankEI-B Spectrum - -, [M]+*View Spectra
JP008179MassBankEI-B Spectrum - -, [M]+*View Spectra
JP008291MassBankEI-B Spectrum - -, [M]+*View Spectra

Food Sources

NameGroup
CoconutFruit, Tropical fruits 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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