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Human Metabolome Database Version 2.5

 

Showing metabocard for Phytoene (HMDB02181)

Legend: metabolite field enzyme field

Version 2.5
Creation Date 2006-05-22 15:17:40
Update Date 2009-08-04 11:11:32
Accession Number HMDB02181
Secondary Accession Numbers HMDB11186
Common Name Phytoene
Description 7,7',8,8',11,11',12,12'-octahydro-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, 15003396)
Synonyms
  1. all-trans-7,7',8,8',11,11',12,12'-octahydro-Lycopene
  2. (all-E)-Phytoene
  3. all-trans-Phytoene
  4. trans-Phytoene
Chemical IUPAC Name 7,7,8,8,11,11,12,12-octahydro-psi,psi-carotene
Chemical Formula C40H64
Chemical Structure Structure
Chemical Taxonomy
Kingdom
  • Organic
Super Class
  • Miscellanous
Class
  • Alkanes and Alkenes
Sub Class
  • Long chain alkenes
Family
  • Mammalian Metabolite
Species
  • alkene
Biofunction
—
Application
—
Source
  • Endogenous
Average Molecular Weight 544.936
Monoisotopic Molecular Weight 544.500793
Isomeric SMILES CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC=CC=C(/C)CCC=C(/C)CCC=C(/C)CCC=C(C)C
Canonical SMILES CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC=CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
KEGG Compound ID C05413 Link Image
BioCyc ID Not Available
BiGG ID Not Available
Wikipedia Link Not Available
NuGOwiki Link HMDB02181 Link Image
Metagene Link HMDB02181 Link Image
METLIN ID Not Available
PubChem Compound 5280784 Link Image
PubChem Substance 10352868 Link Image
ChEBI ID 8191 Link Image
CAS Registry Number 540-04-5
InChI Identifier InChI=1/C40H64/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/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+
Synthesis Reference Not Available
Melting Point (Experimental) Not Available
Experimental Water Solubility Not Available Source: PhysProp
Predicted Water Solubility 3.17e-04 mg/mL [Predicted by ALOGPS] Calculated using ALOGPS
Physiological Charge 0
State Solid
Experimental LogP/Hydrophobicity Not Available Source: PhysProp
Predicted LogP/Hydrophobicity 9.60 [Predicted by ALOGPS]; 10.5 [Predicted by PubChem via XLOGP] Calculated using ALOGPS
Material Safety Data Sheet (MSDS) Not Available
MOL File Show Link Image
SDF File Show Link Image
PDB File Show Link Image
2D Structure
3D Structure
Experimental PDB ID Not Available
Experimental 1H NMR Spectrum Not Available
Experimental 13C NMR Spectrum Not Available
Experimental 13C HSQC Spectrum Not Available
Predicted 1H NMR Spectrum Show Image
Show Peaklist
Predicted 13C NMR Spectrum Show Image
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Mass Spectrum Not Available
Simplified TOCSY Spectrum Not Available
BMRB Spectrum Not Available
Cellular Location Not Available
Biofluid Location
  • Blood
  • Urine
Tissue Location Not Available
Concentrations (Normal)
Biofluid Blood
Value 0.13 +/- 0.08 uM
Age Adult:>18 yrs old
Sex Both
Patient information Normal
Comments Not Available
References
  • Porrini M, Riso P, Brusamolino A, Berti C, Guarnieri S, Visioli F: Daily intake of a formulated tomato drink affects carotenoid plasma and lymphocyte concentrations and improves cellular antioxidant protection. Br J Nutr. 2005 Jan;93(1):93-9. [PubMed Link Image]
Concentrations (Abnormal)
Biofluid Urine
Value 0.23 +/- 0.16 uM
Age Adult:>18 yrs old
Sex Both
Comments Not Available
References
  • Porrini M, Riso P, Brusamolino A, Berti C, Guarnieri S, Visioli F: Daily intake of a formulated tomato drink affects carotenoid plasma and lymphocyte concentrations and improves cellular antioxidant protection. Br J Nutr. 2005 Jan;93(1):93-9. [PubMed Link Image]
Associated Disorders Not Available
OMIM ID Not Available
Pathways Not Available
General References Not Available