Chemical Components in the PDB

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44E : Summary

Code

44E

One-letter code

X

Molecule name

(2R)-3-(phosphonooxy)propane-1,2-diyl dihexanoate

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-3-(phosphonooxy)propane-1,2-diyl dihexanoate
OpenEye OEToolkits 1.9.2 [(2R)-2-hexanoyloxy-3-phosphonooxy-propyl] hexanoate

Formula

C15 H29 O8 P

Formal charge

0

Molecular weight

368.36 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OC(COP(=O)(O)O)COC(=O)CCCCC)CCCCC
SMILES CACTVS 3.385 CCCCCC(=O)OC[CH](CO[P](O)(O)=O)OC(=O)CCCCC
SMILES OpenEye OEToolkits 1.9.2 CCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCC
Canonical SMILES CACTVS 3.385 CCCCCC(=O)OC[C@H](CO[P](O)(O)=O)OC(=O)CCCCC
Canonical SMILES OpenEye OEToolkits 1.9.2 CCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCC

IUPAC InChI

InChI=1S/C15H29O8P/c1-3-5-7-9-14(16)21-11-13(12-22-24(18,19)20)23-15(17)10-8-6-4-2/h13H,3-12H2,1-2H3,(H2,18,19,20)/t13-/m1/s1

IUPAC InChI key

SFZZRGHNPILUOD-CYBMUJFWSA-N
44E

wwPDB Information

Atom count

53 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-02-03

Last modified at

2016-01-29

Status

Released

Obsoleted

Not Assigned