BETA-APO-8'-CAROTENAL (CHEM004766)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:54:38 UTC
Update Date2016-11-09 01:09:25 UTC
Accession NumberCHEM004766
Identification
Common NameBETA-APO-8'-CAROTENAL
ClassSmall Molecule
DescriptionAn apo carotenoid triterpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 8'-position.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
8'-Apo-beta-caroten-8'-alChEBI
8'-Apo-beta-carotenalChEBI
8'Apo-beta,psi-carotenalChEBI
all-trans-8'-Apo-beta-carotenalChEBI
all-trans-beta-Apo-8'-carotenalChEBI
ApocarotenalChEBI
beta-Apo-8'-carotenal (C30)ChEBI
beta-Apo-carotenalChEBI
beta-ApocarotenalChEBI
C Orange 16ChEBI
C.I. FOOD orange 6ChEBI
FOOD Orange 6ChEBI
8'-Apo-b-caroten-8'-alGenerator
8'-Apo-β-caroten-8'-alGenerator
8'-Apo-b-carotenalGenerator
8'-Apo-β-carotenalGenerator
8'Apo-b,psi-carotenalGenerator
8'Apo-β,psi-carotenalGenerator
all-trans-8'-Apo-b-carotenalGenerator
all-trans-8'-Apo-β-carotenalGenerator
all-trans-b-Apo-8'-carotenalGenerator
all-trans-Β-apo-8'-carotenalGenerator
b-Apo-8'-carotenal (C30)Generator
Β-apo-8'-carotenal (C30)Generator
b-Apo-carotenalGenerator
Β-apo-carotenalGenerator
b-ApocarotenalGenerator
Β-apocarotenalGenerator
8'-Apo-b,psi-caroten-8'-alGenerator
8'-Apo-β,psi-caroten-8'-alGenerator
FOOD Dye e160EMeSH
beta-Apo-8'-carotenalMeSH
Chemical FormulaC30H40O
Average Molecular Mass416.649 g/mol
Monoisotopic Mass416.308 g/mol
CAS Registry Number1107-26-2
IUPAC Name(2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohex-1-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenal
Traditional Nameapocarotenal
SMILESC\C(C=O)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C
InChI IdentifierInChI=1S/C30H40O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,23H,12,19,22H2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17+,27-18+
InChI KeyDFMMVLFMMAQXHZ-DOKBYWHISA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00083 g/LALOGPS
logP7.97ALOGPS
logP7.6ChemAxon
logS-5.7ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity146.78 m³·mol⁻¹ChemAxon
Polarizability54.06 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-2575900000-7373b937baa16328dc0aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0041-0695000000-b45f64847ea989fa0fbfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ge9-7986100000-cbca4005bc20b2a2a3c8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0000900000-c08c0d3a31ca8b359871Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0003900000-b75206a6f501f02e2c38Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05nk-3239000000-6e2a08b3553c9cd61b8fSpectrum
MSMass Spectrum (Electron Ionization)Not AvailableSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDC00045115
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID53154
PubChem Compound ID5478003
Kegg Compound IDC19728
YMDB IDNot Available
ECMDB IDM2MDB005218
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=10917914
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=15686550