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
3D model of (2E)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphosphate
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
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
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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