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Showing Compound Prephytoene diphosphate (FDB023095)

Record Information
Version1.0
Creation date2011-09-21 00:24:36 UTC
Update date2019-11-26 03:21:07 UTC
Primary IDFDB023095
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePrephytoene diphosphate
DescriptionPhytoene is a precursor to carotenoids. Prephytoene comes from geranyl geranyl diphosphate (GGPP). Carotenoids are essential for life. Prephytoene diphosphate is involved in the following two reactions: 1) Prephytoene diphosphate + H+ + NADPH <=> Pyrophosphate + cis-Phytoene + NADP+ and 2) Geranylgeranyl diphosphate <=> Pyrophosphate + Prephytoene diphosphate + H+ [HMDB]. Prephytoene diphosphate is found in many foods, some of which are brassicas, wasabi, cocoa bean, and black elderberry.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Prephytoene diphosphoric acidGenerator
Prelycopersene pyrophosphateMeSH, HMDB
Prephytoene pyrophosphateMeSH, HMDB
Prephytoene diateChEBI
Prephytoene diic acidGenerator
Prephytoene diphosphatehmdb
Predicted Properties
PropertyValueSource
Water Solubility0.0005 g/LALOGPS
logP7.02ALOGPS
logP11.32ChemAxon
logS-6.2ALOGPS
pKa (Strongest Acidic)1.78ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area113.29 ŲChemAxon
Rotatable Bond Count24ChemAxon
Refractivity212.94 m³·mol⁻¹ChemAxon
Polarizability84.57 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC40H68O7P2
IUPAC name{[hydroxy({[(1R,2R,3R)-2-methyl-3-[(1E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraen-1-yl]-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclopropyl]methoxy})phosphoryl]oxy}phosphonic acid
InChI IdentifierInChI=1S/C40H68O7P2/c1-31(2)17-11-19-33(5)21-13-23-35(7)25-15-26-37(9)29-38-39(30-46-49(44,45)47-48(41,42)43)40(38,10)28-16-27-36(8)24-14-22-34(6)20-12-18-32(3)4/h17-18,21-22,25,27,29,38-39H,11-16,19-20,23-24,26,28,30H2,1-10H3,(H,44,45)(H2,41,42,43)/b33-21+,34-22+,35-25+,36-27+,37-29+/t38-,39-,40-/m1/s1
InChI KeyRVCNKTPCHZNAAO-UZDKSQMHSA-N
Isomeric SMILESCC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\[C@@H]1[C@@H](COP(=O)(O)OP(O)(O)=O)[C@]1(C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C
Average Molecular Weight722.9112
Monoisotopic Molecular Weight722.444027554
Classification
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • Organic pyrophosphate
  • Monoalkyl phosphate
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSPrephytoene diphosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0pbi-3310095300-57d54a56347e62d17d24Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0095-1110098500-2c32df8783f51fa23d492017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-2121290000-cc1961830b6d15c325132017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052e-2222492000-c5a5555cf9eeb4e186a62017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00fr-0500000900-452dd811e6d127aa1c462017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01t9-9200010000-61664436d6a72f8754282017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-82412cff79d2ea55320d2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-023a-3020859600-8b4618e11e8d9550bd542021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0gx9-2200059000-6fa5c0f2652df16dae502021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05nr-3312493000-38ff2bcb3b9a44b6c0ac2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0000000900-93a30b275a9dd5f87f832021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-1400011900-eae8906b61c363457dab2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-5900000000-912bad49cc42f7aa92742021-09-24View Spectrum
NMRNot Available
ChemSpider ID21864822
ChEMBL IDNot Available
KEGG Compound IDC03427
Pubchem Compound ID24883415
Pubchem Substance IDNot Available
ChEBI ID14885
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB03023
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference