precursor

Showing entry for Cardanol [(15:1)-]

Identification

PhytoHub ID
PHUB000582
Name
Cardanol [(15:1)-]
Systematic Name
Not Available
Synonyms
  • Anacardol
  • Ginkgol
CAS Number
Not Available
Average Mass
302.502
Monoisotopic Mass
302.260965715
Chemical Formula
C21H34O
IUPAC Name
3-[(8Z)-pentadec-8-en-1-yl]phenol
InChI Key
YLKVIMNNMLKUGJ-FPLPWBNLSA-N
InChI Identifier
InChI=1S/C21H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h7-8,15,17-19,22H,2-6,9-14,16H2,1H3/b8-7-
SMILES
CCCCCC\C=C/CCCCCCCC1=CC(O)=CC=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.38e-05 g/l
LogS (ALOGPS)
-6.95
LogP (ALOGPS)
8.76
Hydrogen Acceptors
1
Hydrogen Donors
1
Rotatable Bond Count
13
Polar Surface Area
20.23
Refractivity
98.61070000000001
Polarizability
39.791120437521315
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-5.478421324745947
pKa (strongest acidic)
10.105147601678176
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
Miscellaneous phytochemicals
Class
Miscellaneous phytochemicals
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Phenols
Super-class
Benzenoids
Sub-class
1-hydroxy-4-unsubstituted benzenoids
Direct Parent Name
1-hydroxy-4-unsubstituted benzenoids
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "Benzene and substituted derivatives", "Hydrocarbon derivatives", "Organooxygen compounds"]
External Descriptor Annotations
["phenols"]
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"]

Spectra from Online Resources

Record IDSourceDescriptionView
JP004845MassBankEI-B Spectrum - -, [M]+*View Spectra

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0adi-3920000000-4cc405985d4ff0bee0b22017-07-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0119000000-0e9570cefa21ef6c3eba2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udj-6953000000-0acecc39e8a5d9e80c662017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9840000000-517b60b15958b2ce409e2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0009000000-0d35362553aa46ba8b222017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0019000000-3c27a1c3658d3f613fce2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pbi-4591000000-9197497c9b22c5c35cf22017-06-28View 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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