precursor

Showing entry for 5-Heptadecenylresorcinol

Identification

PhytoHub ID
PHUB000553
Name
5-Heptadecenylresorcinol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
346.555
Monoisotopic Mass
346.287180464
Chemical Formula
C23H38O2
IUPAC Name
5-[(8Z)-heptadec-8-en-1-yl]benzene-1,3-diol
InChI Key
DQSWQRFGZIJUCI-KTKRTIGZSA-N
InChI Identifier
InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h9-10,18-20,24-25H,2-8,11-17H2,1H3/b10-9-
SMILES
CCCCCCCC\C=C/CCCCCCCC1=CC(O)=CC(O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.64e-04 g/l
LogS (ALOGPS)
-6.33
LogP (ALOGPS)
8.75
Hydrogen Acceptors
2
Hydrogen Donors
2
Rotatable Bond Count
15
Polar Surface Area
40.46
Refractivity
109.79359999999998
Polarizability
44.953229763109974
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

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Phenols
Super-class
Benzenoids
Sub-class
Benzenediols
Direct Parent Name
Resorcinols
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Benzene and substituted derivatives", "Hydrocarbon derivatives", "Organooxygen compounds"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound", "Resorcinol"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0119000000-77638b07c9cb39b01e5c2019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dj-3973000000-f519e8325c4cad81eaaa2019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dl-6791000000-0f016f68cf516cfef14a2019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0009000000-78b0c839cd4238604d262019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0009000000-e7acbce19332d5352aea2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fvi-1489000000-f502c3eefad3a41593662019-02-23View Spectrum

Food Sources

NameGroup
RyeCereals and cereal products 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

Back