Np mrd loader

Record Information
Version2.0
Created at2024-09-11 22:59:03 UTC
Updated at2024-09-11 22:59:03 UTC
NP-MRD IDNP0339672
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-hydroxy-2-methyl-2-(E)-butenyl 4-diphosphate
Description1-Hydroxy-2-methyl-2-(E)-butenyl 4-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. 1-Hydroxy-2-methyl-2-(E)-butenyl 4-diphosphate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
1-Hydroxy-2-methyl-2-(e)-butenyl 4-diphosphoric acidGenerator
Chemical FormulaC5H9O8P2
Average Mass259.0680 Da
Monoisotopic Mass258.97891 Da
IUPAC Name[(4-hydroxy-3-methylbut-2-en-1-yl phosphonato)oxy]phosphonate
Traditional Name(4-hydroxy-3-methylbut-2-en-1-yl phosphonato)oxyphosphonate
CAS Registry NumberNot Available
SMILES
CC(CO)=CCOP([O-])(=O)OP([O-])([O-])=O
InChI Identifier
InChI=1S/C5H12O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h2,6H,3-4H2,1H3,(H,10,11)(H2,7,8,9)/p-3
InChI KeyMDSIZRKJVDMQOQ-UHFFFAOYSA-K
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
  • Organic pyrophosphate
  • Isoprenoid phosphate
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Organic anion
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.03ALOGPS
logP-0.98ChemAxon
logS-0.92ALOGPS
pKa (Strongest Acidic)1.77ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area142.01 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity47.53 m³·mol⁻¹ChemAxon
Polarizability19.5 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB030247
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25244663
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available