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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 05:47:31 UTC
Update Date2021-09-23 05:47:31 UTC
HMDB IDHMDB0302024
Secondary Accession NumbersNone
Metabolite Identification
Common NameApo-14'-zeaxanthinal
DescriptionApo-14'-zeaxanthinal is a member of the class of compounds known as diterpenoids. Diterpenoids are terpene compounds formed by four isoprene units. Apo-14'-zeaxanthinal is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Apo-14'-zeaxanthinal can be found in a number of food items such as pepper (c. annuum), yellow bell pepper, italian sweet red pepper, and orange bell pepper, which makes apo-14'-zeaxanthinal a potential biomarker for the consumption of these food products.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC22H30O2
Average Molecular Weight326.4724
Monoisotopic Molecular Weight326.224580204
IUPAC Name(2E,4E,6E,8E,10E)-11-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-5,9-dimethylundeca-2,4,6,8,10-pentaenal
Traditional Name(2E,4E,6E,8E,10E)-11-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-5,9-dimethylundeca-2,4,6,8,10-pentaenal
CAS Registry NumberNot Available
SMILES
O=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C
InChI Identifier
InChI=1S/C22H30O2/c1-17(9-6-7-14-23)10-8-11-18(2)12-13-21-19(3)15-20(24)16-22(21,4)5/h6-14,20,24H,15-16H2,1-5H3/b7-6+,10-8+,13-12+,17-9+,18-11+/t20-/m1/s1
InChI KeyBCNPTKKIVMTZFO-UWYNECTCSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentDiterpenoids
Alternative Parents
Substituents
  • Diterpenoid
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Secondary alcohol
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Alcohol
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP5.86ALOGPS
logP4ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)18.91ChemAxon
pKa (Strongest Basic)-1.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity108.85 m³·mol⁻¹ChemAxon
Polarizability40.33 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+187.65332859911
AllCCS[M+H-H2O]+184.66332859911
AllCCS[M+Na]+191.21932859911
AllCCS[M+NH4]+190.42332859911
AllCCS[M-H]-186.71332859911
AllCCS[M+Na-2H]-187.54532859911
AllCCS[M+HCOO]-188.61532859911
DeepCCS[M+H]+193.29430932474
DeepCCS[M-H]-190.93630932474
DeepCCS[M-2H]-225.12630932474
DeepCCS[M+Na]+200.16430932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Apo-14'-zeaxanthinal 10V, Positive-QTOFsplash10-0a6r-0439000000-c108fafa3e1c70cbaaa22016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Apo-14'-zeaxanthinal 20V, Positive-QTOFsplash10-05fr-1921000000-db000d89305b799b7d112016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Apo-14'-zeaxanthinal 40V, Positive-QTOFsplash10-0zfr-9860000000-f70a3aec2316ede839012016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Apo-14'-zeaxanthinal 10V, Negative-QTOFsplash10-004i-0009000000-69ca990de061149bf2312016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Apo-14'-zeaxanthinal 20V, Negative-QTOFsplash10-056r-0029000000-2b08581b3a0f6e847cf92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Apo-14'-zeaxanthinal 40V, Negative-QTOFsplash10-052f-7694000000-e3864fbe1c0094e9aeae2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Apo-14'-zeaxanthinal 10V, Positive-QTOFsplash10-004i-0394000000-74feee003d0410397f962021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Apo-14'-zeaxanthinal 20V, Positive-QTOFsplash10-053r-0890000000-71844e9297ee1ca3c7152021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Apo-14'-zeaxanthinal 40V, Positive-QTOFsplash10-066u-2900000000-f75dd0fc65f44899d38e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Apo-14'-zeaxanthinal 10V, Negative-QTOFsplash10-004i-0019000000-4e7bcdc20f646ce381f62021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Apo-14'-zeaxanthinal 20V, Negative-QTOFsplash10-056r-2294000000-49c1b05330b7a737b3e92021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Apo-14'-zeaxanthinal 40V, Negative-QTOFsplash10-05o0-2940000000-6aae00d0612f973f3bb52021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB001760
KNApSAcK IDNot Available
Chemspider ID59696244
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101716226
PDB IDQVM
ChEBI ID143060
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available