Showing metabocard for cis-5,6-Dihydro-5,6-dihydroxy-carotene (BMDB0002746)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:01:31 UTC
Update Date2020-04-22 15:11:21 UTC
BMDB IDBMDB0002746
Secondary Accession Numbers
  • BMDB02746
Metabolite Identification
Common Namecis-5,6-Dihydro-5,6-dihydroxy-carotene
Descriptioncis-5,6-Dihydro-5,6-dihydroxy-carotene belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes 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. Xanthophylls arise by oxygenation of the carotene backbone. Based on a literature review a significant number of articles have been published on cis-5,6-Dihydro-5,6-dihydroxy-carotene.
Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC40H58O2
Average Molecular Weight570.8873
Monoisotopic Molecular Weight570.4436811
IUPAC Name(8E,10E,12E,14E,16Z,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,8,10,12,14,16,18,20,22,24,26,30-dodecaene-6,7-diol
Traditional Name(8E,10E,12E,14E,16Z,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,8,10,12,14,16,18,20,22,24,26,30-dodecaene-6,7-diol
CAS Registry Number143167-26-4
SMILES
CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(O)C(C)(O)CCC=C(C)C
InChI Identifier
InChI=1S/C40H58O2/c1-32(2)18-13-22-36(7)25-15-27-37(8)26-14-23-34(5)20-11-12-21-35(6)24-16-28-38(9)29-30-39(41)40(10,42)31-17-19-33(3)4/h11-12,14-16,18-21,23-30,39,41-42H,13,17,22,31H2,1-10H3/b12-11-,23-14+,24-16+,27-15+,30-29+,34-20+,35-21+,36-25+,37-26+,38-28+
InChI KeyBMVRDJXDSMPZGO-POVXXGCKSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes 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. Xanthophylls arise by oxygenation of the carotene backbone.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTetraterpenoids
Direct ParentXanthophylls
Alternative Parents
Substituents
  • Xanthophyll
  • Fatty alcohol
  • Fatty acyl
  • Tertiary alcohol
  • Secondary alcohol
  • 1,2-diol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
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
logP8.16ALOGPS
logP10.03ChemAxon
logS-6ALOGPS
pKa (Strongest Acidic)13.47ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity199.92 m³·mol⁻¹ChemAxon
Polarizability74.06 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, Positivesplash10-054o-4400960000-7804cec230faeff84347View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00or-6200094000-63666c77eb49c2a265a3View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("cis-5,6-Dihydro-5,6-dihydroxy-carotene,1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fmi-0211190000-501682dbf4cf6ac9a220View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f7n-2967770000-3431ab39962a7287e527View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-4934640000-f6be4d89248f6a138a53View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0100190000-3528297f5dcb8483b718View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-02t9-0400690000-5f6becf90fc94e929150View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fmi-9703830000-f95fe6c5a69a314c714eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0g6s-0313490000-4b1d003a4ddf9f51171cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9201520000-bd148a55c8ec610acb0bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00lr-9404410000-c74d1a1f173425af67c6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0000090000-b6eba3cab78c97352d7fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014r-0714790000-8fb14cb8499d613f792bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udr-0402960000-0236b46fd2edb63d6567View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0002746
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023059
KNApSAcK IDNot Available
Chemspider ID35013046
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53477757
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available