Chemical Components in the PDB

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H6P : Summary

Code

H6P

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphosphate
OpenEye OEToolkits 1.7.2 [(E)-3-methyl-4-oxidanyl-but-2-enyl] phosphono hydrogen phosphate

Formula

C5 H12 O8 P2

Formal charge

0

Molecular weight

262.092 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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+

IUPAC InChI key

MDSIZRKJVDMQOQ-GORDUTHDSA-N
H6P

wwPDB Information

Atom count

27 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-07-22

Last modified at

2011-11-25

Status

Released

Obsoleted

Not Assigned