Showing metabocard for (9-cis,9'-cis)-7,7',8,8'-Tetrahydro-y,y-Carotene (BMDB0003063)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:02:37 UTC
Update Date2020-04-21 18:40:24 UTC
BMDB IDBMDB0003063
Secondary Accession Numbers
  • BMDB03063
Metabolite Identification
Common Name(9-cis,9'-cis)-7,7',8,8'-Tetrahydro-y,y-Carotene
Description(9-cis,9'-cis)-7,7',8,8'-Tetrahydro-psi,psi-carotene, also known as 9,9'-di-cis-zeta-carotene or carotene, zeta, 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. Thus, (9-cis,9'-cis)-7,7',8,8'-tetrahydro-psi,psi-carotene is considered to be an isoprenoid. Based on a literature review a small amount of articles have been published on (9-cis,9'-cis)-7,7',8,8'-Tetrahydro-psi,psi-carotene.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(6E,10Z,12E,14E,16E,18E,20E,22Z,26E)-2,6,10,14,19,23,27,31-Octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaeneChEBI
9,9'-Di-cis-zeta-caroteneKegg
9,9'-Di-cis-Z-caroteneGenerator
9,9'-Di-cis-ζ-caroteneGenerator
(9-cis,9'-cis)-7,7',8,8'-Tetrahydro-ψ,ψ-caroteneHMDB
Ζ-caroteneHMDB
zeta-CaroteneHMDB
Carotene, zetaHMDB
zeta CaroteneHMDB
(9-cis,9'-cis)-7,7',8,8'-tetrahydro-Psi,psi-caroteneChEBI
Chemical FormulaC40H60
Average Molecular Weight540.9044
Monoisotopic Molecular Weight540.46950192
IUPAC Name(6E,10Z,12E,14E,16E,18E,20E,22Z,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene
Traditional Name9,9'-di-cis-zeta-carotene
CAS Registry Number72746-33-9
SMILES
CC(C)=CCC\C(C)=C\CC\C(C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C)CC\C=C(/C)CCC=C(C)C
InChI Identifier
InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11+,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29-,40-30-
InChI KeyBIWLELKAFXRPDE-ZURBLSRNSA-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
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Acyclic olefin
  • Hydrocarbon
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP9.38ALOGPS
logP12.66ChemAxon
logS-6.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity195.57 m³·mol⁻¹ChemAxon
Polarizability71.9 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00n0-5502940000-bb1e3169b0641a886fa4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0332490000-a09870890e26f533a606View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0k96-2795610000-aedbe8d72f5456cb59f1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4u-3697700000-d9f1d49eaecbe98ae74bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0000090000-1e259378dd66cfb9ed00View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0000090000-e160245fde556512347fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-1876690000-206990aadbb41604018cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000f-2234980000-722f244f35ef9812e005View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00nb-1120900000-e9a6ed7c00be91f8f84eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06a0-1324900000-69637db0c258d5147981View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0000090000-16666469763966a2b756View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0152290000-8dacd9b52a7b3351c672View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0600-1401910000-e413cc1fb56991a91fc0View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0003063
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB112212
KNApSAcK IDC00000934
Chemspider ID4944750
KEGG Compound IDC15857
BioCyc IDCPD-7526
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6440490
PDB IDNot Available
ChEBI ID48716
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available