Hmdb loader
Survey
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2007-05-22 21:38:47 UTC
Update Date2020-02-26 21:26:19 UTC
HMDB IDHMDB0006288
Secondary Accession Numbers
  • HMDB06288
Metabolite Identification
Common NameAll trans decaprenyl diphosphate
DescriptionAll trans decaprenyl diphosphate belongs to the class of organic compounds known as isoprenoid phosphates. These are prenol lipids containing a phosphate group linked to an isoprene (2-methylbuta-1,3-diene) unit. Based on a literature review very few articles have been published on All trans decaprenyl diphosphate.
Structure
Data?1582752379
Synonyms
ValueSource
all trans Decaprenyl diphosphoric acidGenerator
Bis(3-methylbut-2-en-1-yl) ({bis[(3-methylbut-2-en-1-yl)oxy]phosphoryl}oxy)hexakis(3-methylbut-2-en-1-yl)phosphonic acidGenerator, HMDB
all-trans-Decaprenyl diphosphoric acidGenerator
Chemical FormulaC50H90O7P2
Average Molecular Weight865.1929
Monoisotopic Molecular Weight864.616178258
IUPAC Namebis(3-methylbut-2-en-1-yl) {[hexakis(3-methylbut-2-en-1-yl)bis[(3-methylbut-2-en-1-yl)oxy]phosphoroso]oxy}phosphonate
Traditional Namebis(3-methylbut-2-en-1-yl) [hexakis(3-methylbut-2-en-1-yl)bis(3-methylbut-2-en-1-yl)oxyphosphoroso]oxyphosphonate
CAS Registry NumberNot Available
SMILES
[P](OCC=C(C)C)(OCC=C(C)C)(=O)(OP(OCC=C(C)C)(OCC=C(C)C)=O)(CC=C(C)C)(CC=C(C)C)(CC=C(C)C)(CC=C(C)C)(CC=C(C)C)CC=C(C)C
InChI Identifier
InChI=1S/C50H90O7P2/c1-41(2)21-31-53-58(51,54-32-22-42(3)4)57-59(52,35-25-45(9)10,36-26-46(11)12,37-27-47(13)14,38-28-48(15)16,39-29-49(17)18,40-30-50(19)20,55-33-23-43(5)6)56-34-24-44(7)8/h21-30H,31-40H2,1-20H3
InChI KeyUAYWNGPBKZFVAV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isoprenoid phosphates. These are prenol lipids containing a phosphate group linked to an isoprene (2-methylbuta-1,3-diene) unit.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassIsoprenoid phosphates
Direct ParentIsoprenoid phosphates
Alternative Parents
Substituents
  • Isoprenoid phosphate
  • Dialkyl phosphate
  • Alkyl phosphate
  • Phosphonic acid ester
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Organophosphonic acid derivative
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organophosphorus compound
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area80.29 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity267.02 m³·mol⁻¹ChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+310.53330932474
DeepCCS[M-H]-308.55530932474
DeepCCS[M-2H]-341.95330932474
DeepCCS[M+Na]+316.32730932474
AllCCS[M+H]+283.532859911
AllCCS[M+H-H2O]+284.032859911
AllCCS[M+NH4]+283.032859911
AllCCS[M+Na]+282.932859911
AllCCS[M-H]-327.832859911
AllCCS[M+Na-2H]-333.732859911
AllCCS[M+HCOO]-340.232859911

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Mitochondria
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023878
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG ID1787600
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available