precursor

Showing entry for Falcarindiol 3-acetate

Identification

PhytoHub ID
PHUB001865
Name
Falcarindiol 3-acetate
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
302.414
Monoisotopic Mass
302.188194697
Chemical Formula
C19H26O3
IUPAC Name
(9E)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-yl acetate
InChI Key
UZDRBZORBWOTCF-SDNWHVSQSA-N
InChI Identifier
InChI=1S/C19H26O3/c1-4-6-7-8-9-10-11-14-18(21)15-12-13-16-19(5-2)22-17(3)20/h5,11,14,18-19,21H,2,4,6-10H2,1,3H3/b14-11+
SMILES
CCCCCCC\C=C\C(O)C#CC#CC(OC(C)=O)C=C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.99e-03 g/l
LogS (ALOGPS)
-4.88
LogP (ALOGPS)
5.01
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
13
Polar Surface Area
46.53
Refractivity
91.77720000000001
Polarizability
37.01146100809266
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.454204583830753
pKa (strongest acidic)
13.501589886075097
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Miscellaneous phytochemicals
Class
Not Available
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
CarrotVegetables, Root vegetables PublicationsShow
CeleriacVegetables, Root vegetablesShow
ParsnipVegetables, Root vegetablesShow

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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