precursor

Showing entry for 5-Pentadecadienylresorcinol

Identification

PhytoHub ID
PHUB002592
Name
5-Pentadecadienylresorcinol
Systematic Name
5-[(8Z,11Z)-pentadeca-8,11-dien-1-yl]benzene-1,3-diol
Synonyms
  • Cardoldiene
CAS Number
79473-25-9
Average Mass
316.485
Monoisotopic Mass
316.24023027
Chemical Formula
C21H32O2
IUPAC Name
5-[(8Z,11Z)-pentadeca-8,11-dien-1-yl]benzene-1,3-diol
InChI Key
UFMJCOLGRWKUKO-UTOQUPLUSA-N
InChI Identifier
InChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h4-5,7-8,16-18,22-23H,2-3,6,9-15H2,1H3/b5-4-,8-7-
SMILES
CCC\C=C/C\C=C/CCCCCCCC1=CC(O)=CC(O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.83e-04 g/l
LogS (ALOGPS)
-5.73
LogP (ALOGPS)
7.76
Hydrogen Acceptors
2
Hydrogen Donors
2
Rotatable Bond Count
12
Polar Surface Area
40.46
Refractivity
101.70820000000002
Polarizability
39.981156746937884
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-5.665057916048886
pKa (strongest acidic)
9.359032641616453
Number of Rings
1
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Alkylresorcinols
Sub-class
Not Available

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-05fr-0930000000-0557e55aafad9ee1ab772021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0229-0911000000-28fdd5fcde0fad575d632021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-00di-0940000000-ff80995a14ed150774912021-09-20View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1119000000-77a80cddb07c2b15a2b82016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-066u-7983000000-a0d0e74629ceac60029c2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-7930000000-bd955eb630202b3b04412016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0009000000-5fcaa57675be8fb959072016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0019000000-a0387d4a1ad088b0b1ad2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006w-1590000000-2537b9310714ba69c1e72016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0009000000-be6e06313d0abca8e6642021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0009000000-039383c5ba0fe36969122021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00y0-3920000000-18858515d62edaa416952021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1129000000-c01a877298d07c88f2452021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-067m-9522000000-24bdf746786fdb810e2b2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0693-9200000000-d0f1f400f897ea4390012021-09-22View Spectrum

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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