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Human Metabolome Database Version 3.5

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Showing metabocard for 7,7',8,8',11,11',12,12'-Hexahydro-y,y-Carotene (HMDB02272)

Record Information
Version 3.5
Creation Date 2006-05-22 08:17:45 -0600
Update Date 2013-02-08 11:22:13 -0700
HMDB ID HMDB02272
Secondary Accession Numbers None
Metabolite Identification
Common Name 7,7',8,8',11,11',12,12'-Hexahydro-y,y-Carotene
Description 7,7',8,8',11,12-Hexahydro-Carotene is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048 Link_out, 15003396 Link_out).
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
  1. 7,7',8,8',11,12-Hexahydro-psi,psi-carotene
  2. 7,8,11,12,7',8'-Hexahydro-psi,psi-carotene
  3. All-trans-phytofluene
Chemical Formula C40H62
Average Molecular Weight 542.9203
Monoisotopic Molecular Weight 542.485151984
IUPAC Name (6E,10E,12E,14E,16E,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene
Traditional IUPAC Name phytofluene
CAS Registry Number 540-05-6
SMILES CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\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/C40H62/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/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11+,25-15+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+
InChI Key OVSVTCFNLSGAMM-OUOOUFEBSA-N
Chemical Taxonomy
Kingdom Organic Compounds
Super Class Lipids
Class Prenol Lipids
Sub Class Tetraterpenes
Other Descriptors
  • Aliphatic Acyclic Compounds
  • Carotenes
Substituents
  • Acyclic Alkene
  • Farnesane Skeleton
  • Isoprene
Direct Parent Carotenes
Ontology
Status Expected and Not Quantified
Origin
  • Endogenous
  • Food
Biofunction
  • Cell signaling
  • Fuel and energy storage
  • Fuel or energy source
  • Membrane integrity/stability
Application
  • Nutrients
  • Stabilizers
  • Surfactants and Emulsifiers
Cellular locations
  • Extracellular
  • Membrane
Physical Properties
State Solid
Experimental Properties
Property Value Reference
Melting Point Not Available Not Available
Boiling Point 162.5 °C Not Available
Water Solubility Not Available Not Available
LogP Not Available Not Available
Predicted Properties
Property Value Source
LogP 9.56 ALOGPS
LogP 13.02 ChemAxon
LogS -6.19 ALOGPS
Hydrogen Acceptor Count 0 ChemAxon
Hydrogen Donor Count 0 ChemAxon
Polar Surface Area 0 A2 ChemAxon
Rotatable Bond Count 19 ChemAxon
Refractivity 194.46 ChemAxon
Polarizability 74.63 ChemAxon
Formal Charge 0 ChemAxon
Physiological Charge 0 ChemAxon
Spectra
Not Available
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biofluid Locations Not Available
Tissue Location Not Available
Pathways Not Available
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease References None
Associated OMIM IDs None
DrugBank ID Not Available
Phenol Explorer Compound ID Not Available
Phenol Explorer Metabolite ID Not Available
FoodDB ID FDB022937
KNApSAcK ID Not Available
Chemspider ID 4941340 Link_out
KEGG Compound ID C05414 Link_out
BioCyc ID CPD-449 Link_out
BiGG ID Not Available
Wikipedia Link Not Available
NuGOwiki Link HMDB02272 Link_out
Metagene Link HMDB02272 Link_out
METLIN ID Not Available
PubChem Compound 6436722 Link_out
PDB ID Not Available
ChEBI ID 28129 Link_out
References
Synthesis Reference Not Available
Material Safety Data Sheet (MSDS) Not Available
General References Not Available