Chemical Components in the PDB

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HI5 : Summary

Code

HI5

One-letter code

X

Molecule name

2-(BUTYRYLOXY)-1-{[(TETRAHYDROXYPHOSPHORANYL)OXY]METHYL}ETHYL BUTYRATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R)-3-[(tetrahydroxy-lambda~5~-phosphanyl)oxy]propane-1,2-diyl dibutanoate
OpenEye OEToolkits 1.5.0 [(2R)-2-butanoyloxy-3-tetrahydroxyphosphoranyloxy-propyl] butanoate

Formula

C11 H23 O9 P

Formal charge

0

Molecular weight

330.269 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OCC(OC(=O)CCC)COP(O)(O)(O)O)CCC
SMILES CACTVS 3.341 CCCC(=O)OC[CH](CO[P](O)(O)(O)O)OC(=O)CCC
SMILES OpenEye OEToolkits 1.5.0 CCCC(=O)OCC(COP(O)(O)(O)O)OC(=O)CCC
Canonical SMILES CACTVS 3.341 CCCC(=O)OC[C@H](CO[P](O)(O)(O)O)OC(=O)CCC
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCC(=O)OC[C@H](COP(O)(O)(O)O)OC(=O)CCC

IUPAC InChI

InChI=1S/C11H23O9P/c1-3-5-10(12)18-7-9(20-11(13)6-4-2)8-19-21(14,15,16)17/h9,14-17H,3-8H2,1-2H3/t9-/m1/s1

IUPAC InChI key

YBSWGBVCGAZBHG-SECBINFHSA-N
HI5

wwPDB Information

Atom count

44 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-04-02

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned