precursor

Showing entry for Falcarindiol-3-acetate

Identification

PhytoHub ID
PHUB001898
Name
Falcarindiol-3-acetate
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
111264-34-7
Average Mass
278.392
Monoisotopic Mass
278.188194697
Chemical Formula
C17H26O3
IUPAC Name
(3R,8S,9Z)-8-hydroxypentadeca-1,4,6,9-tetraen-3-yl acetate
InChI Key
OTALOBDRHDYQFQ-LJSRDHQOSA-N
InChI Identifier
InChI=1S/C17H26O3/c1-4-6-7-8-9-12-16(19)13-10-11-14-17(5-2)20-15(3)18/h5,9-14,16-17,19H,2,4,6-8H2,1,3H3/b12-9-,13-10?,14-11?/t16-,17+/m0/s1
SMILES
CCCCC\C=C/[C@H](O)C=CC=C[C@H](OC(C)=O)C=C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.97e-03 g/l
LogS (ALOGPS)
-4.75
LogP (ALOGPS)
4.42
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
11
Polar Surface Area
46.53
Refractivity
86.0856
Polarizability
32.727962607222715
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-1.9186794396946156
pKa (strongest acidic)
17.012156271556083
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

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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