Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR01010009
Common Name(2E)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphosphate
Systematic Name(2E)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphosphate
Synonyms(2E)-4-hydroxy-3-methylbut-2-en-1-yl diphosphate;(E)-4-Hydroxy-3-methylbut-2-
enyl diphosphate; 1-Hydroxy-2-methyl-2-butenyl 4-diphosphate
Exact Mass
262.0007 (neutral)    Calculate m/z:
FormulaC5H12O8P2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC5 isoprenoids (hemiterpenes) [PR0101]
PubChem Compound ID (CID)5281976
METABOLOMICS ID-
KEGG IDC11811
HMDB ID-
YMDB ID-
CHEBI ID15664
InChIKeyMDSIZRKJVDMQOQ-GORDUTHDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=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)/b5-2+
SMILESC/C(/CO)=C\COP(O)(=O)OP(O)(O)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms15Rings0Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
202.40Topological Polar
Surface Area
133.52Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
8
 logP1.23Molar
Refractivity
50.32    
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