beta-Zeacarotene (CHEM029524)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 01:13:20 UTC
Update Date2016-11-09 01:18:54 UTC
Accession NumberCHEM029524
Identification
Common Namebeta-Zeacarotene
ClassSmall Molecule
Descriptionbeta-Zeacarotene is found in cereals and cereal products. beta-Zeacarotene is isolated from sweet corn (Zea mays) grains and Citrus specie
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
b-ZeacaroteneGenerator
Β-zeacaroteneGenerator
7',8'-dihydro-b,Y-caroteneHMDB
7',8'-dihydro-beta,Psi-caroteneHMDB
Carotene XHMDB
Chemical FormulaC40H58
Average Molecular Mass538.889 g/mol
Monoisotopic Mass538.454 g/mol
CAS Registry Number514-90-9
IUPAC Name2-[(1E,3Z,5E,9Z,11E,13E,15E,17Z,19Z)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,9,11,13,15,17,19,23-decaen-1-yl]-1,3,3-trimethylcyclohex-1-ene
Traditional Name2-[(1E,3Z,5E,9Z,11E,13E,15E,17Z,19Z)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,9,11,13,15,17,19,23-decaen-1-yl]-1,3,3-trimethylcyclohex-1-ene
SMILESCC(C\C=C/C=C(\C)/C=C/C=C(\C)/C=C\C=C(\C)CCC=C(C)C)\C=C\C=C(\C)/C=C/C1=C(C)CCCC1(C)C
InChI IdentifierInChI=1S/C40H58/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-19,22-27,29-30,34H,13,17,20-21,28,31H2,1-10H3/b12-11-,22-14+,23-16+,26-15-,30-29+,33-19+,35-24-,36-25+,37-27-
InChI KeyIDTBULZJFGAQSB-PEUOJFINSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as carotenes. These are a type of unsaturated hydrocarbons containing eight consecutive isoprene units. They are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTetraterpenoids
Direct ParentCarotenes
Alternative Parents
Substituents
  • Carotene
  • Branched unsaturated hydrocarbon
  • Cycloalkene
  • Cyclic olefin
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Hydrocarbon
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
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 Solubility0.00029 g/LALOGPS
logP9.83ALOGPS
logP11.93ChemAxon
logS-6.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity193.86 m³·mol⁻¹ChemAxon
Polarizability70.78 ųChemAxon
Number of Rings1ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-5091580000-73f549a411f64be3f046Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0225970000-4da2bc761e7276534438Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f7k-0239600000-829e0d8f0dc3b66a6792Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gc0-2129800000-dd432980289be99b81ecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0000090000-fa6824a3d76fe24e9601Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0000190000-092070e2dcb268a539c8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-0348980000-b08ab5f610c75a1ba55aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-067r-0013920000-aba555f051467d6ba15cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-4014900000-44dfa50c3891e5bc6652Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00nb-4449800000-1db4d8ee63d56c0fdce3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0004490000-1a9af44e015f1b8f0386Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01p9-0139550000-5ed02abc20e25be2e141Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01w0-0219220000-6a751381004b6f7b0b3aSpectrum
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 IDHMDB0035623
FooDB IDFDB014329
Phenol Explorer IDNot Available
KNApSAcK IDC00022807
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkBeta-Zeacarotene
Chemspider ID35013957
ChEBI IDNot Available
PubChem Compound ID131751816
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9.
2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10.
3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20.
4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621.
5. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.
6. The lipid handbook with CD-ROM