H6P

(2E)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphosphate

Created:	2011-07-22
Last modified:	2011-07-22

Find Related PDB Entry
14 entries where H6P is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	27
Chiral Atom Count	0
Bond Count	26
Aromatic Bond Count	0

2D diagram of H6P

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(2E)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphosphate
Systematic Name (OpenEye OEToolkits)	[(E)-3-methyl-4-oxidanyl-but-2-enyl] phosphono hydrogen phosphate
Formula	C₅ H₁₂ O₈ P₂
Molecular Weight	262.092
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=P(O)(O)OP(=O)(OC\C=C(/C)CO)O
SMILES	CACTVS	3.370	CC(CO)=CCO[P](O)(=O)O[P](O)(O)=O
SMILES	OpenEye OEToolkits	1.7.2	CC(=CCOP(=O)(O)OP(=O)(O)O)CO
Canonical SMILES	CACTVS	3.370	C\C(CO)=C/CO[P](O)(=O)O[P](O)(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.2	C/C(=C\CO[P@@](=O)(O)OP(=O)(O)O)/CO
InChI	InChI	1.03	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+
InChIKey	InChI	1.03	MDSIZRKJVDMQOQ-GORDUTHDSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL145233
PubChem	5281976
ChEMBL	CHEMBL145233
ChEBI	CHEBI:15664

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.