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Cardanolmonoene (FDB002351)

Record Information
Version1.0
Creation date2010-04-08 22:05:20 UTC
Update date2020-02-24 19:10:29 UTC
Primary IDFDB002351
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCardanolmonoene
DescriptionCardanolmonoene belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position. Cardanolmonoene is found, on average, in the highest concentration within a few different foods, such as pacific cods (Gadus macrocephalus), gadiformes (Gadiformes), and pink salmons (Oncorhynchus gorbuscha) and in a lower concentration in yellowfin tunas (Thunnus albacares), swordfishes (Xiphias gladius), and pacific ocean perches (Sebastes alutus). Cardanolmonoene has also been detected, but not quantified in, several different foods, such as cheese, cauliflowers (Brassica oleracea var. botrytis), quinoas (Chenopodium quinoa), french plantains (Musa X paradisiaca), and turmerics (Curcuma longa). This could make cardanolmonoene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cardanolmonoene.
CAS Number501-26-8
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
Not AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility3.4e-05 g/LALOGPS
logP8.76ALOGPS
logP8.05ChemAxon
logS-7ALOGPS
pKa (Strongest Acidic)10.11ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity98.61 m³·mol⁻¹ChemAxon
Polarizability40.25 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC21H34O
IUPAC name3-[(8E)-pentadec-8-en-1-yl]phenol
InChI IdentifierInChI=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+
InChI KeyYLKVIMNNMLKUGJ-BQYQJAHWSA-N
Isomeric SMILESCCCCCC\C=C\CCCCCCCC1=CC(O)=CC=C1
Average Molecular Weight302.4941
Monoisotopic Molecular Weight302.26096571
Classification
Description Belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub Class1-hydroxy-4-unsubstituted benzenoids
Direct Parent1-hydroxy-4-unsubstituted benzenoids
Alternative Parents
Substituents
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointBp4 221-223°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSCardanolmonoene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0adi-4920000000-21cc31e8dd72fa3132bbSpectrum
Predicted GC-MSCardanolmonoene, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0adi-6925000000-69832e6d5b4985aee96aSpectrum
Predicted GC-MSCardanolmonoene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0009000000-0d35362553aa46ba8b222016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0019000000-3c27a1c3658d3f613fce2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pbi-4591000000-9197497c9b22c5c35cf22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0009000000-a473527cba56f1b6d74a2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0009000000-91fab2ed47644a53ca942021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-2910000000-7a2c32c780f1d0e3f5c32021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0119000000-0e9570cefa21ef6c3eba2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udj-6953000000-0acecc39e8a5d9e80c662016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9840000000-517b60b15958b2ce409e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-1119000000-085f0cfe9273ca6c17802021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udl-9534000000-123768fb8d4cb09ee3d72021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05ox-9200000000-0a8bd64db86853155b8c2021-09-24View Spectrum
NMRNot Available
ChemSpider ID4474945
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5315696
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB30482
CRC / DFC (Dictionary of Food Compounds) IDHCX19-H:CKN06-E
EAFUS IDNot Available
Dr. Duke IDANACARDOL
BIGG IDNot Available
KNApSAcK IDC00002643
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
antitumor35610 A substance that inhibits or prevents the proliferation of neoplasms.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— U.S. Department of Agriculture, Agricultural Research Service. 2008. USDA National Nutrient Database for Standard Reference, Release 21. Nutrient Data Laboratory Home Page.
— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).