Structure Database (LMSD)

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
LM ID
LMPR01010009
Status
Active
Exact Mass
Calculate m/z
262.000746
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
MDSIZRKJVDMQOQ-GORDUTHDSA-N
InChi (Click to copy)
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)/b5-2+
SMILES (Click to copy)
C(O)/C(/C)=C/COP(OP(O)(O)=O)(O)=O

References

Other Databases

KEGG ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 15
Rings 0
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 202.40
Topological Polar Surface Area 133.52
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 1.23
Molar Refractivity 50.32

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Created at
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Updated at
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