Chemical Components in the PDB

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DDR : Summary

Code

DDR

One-letter code

X

Molecule name

(2S)-3-hydroxypropane-1,2-diyl didecanoate

Synonyms

1,2-DIDECANOYL-SN-GLYCEROL

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-3-hydroxypropane-1,2-diyl didecanoate
OpenEye OEToolkits 1.5.0 [(2S)-1-decanoyloxy-3-hydroxy-propan-2-yl] decanoate

Formula

C23 H44 O5

Formal charge

0

Molecular weight

400.592 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OC(COC(=O)CCCCCCCCC)CO)CCCCCCCCC
SMILES CACTVS 3.341 CCCCCCCCCC(=O)OC[CH](CO)OC(=O)CCCCCCCCC
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCC
Canonical SMILES CACTVS 3.341 CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC

IUPAC InChI

InChI=1S/C23H44O5/c1-3-5-7-9-11-13-15-17-22(25)27-20-21(19-24)28-23(26)18-16-14-12-10-8-6-4-2/h21,24H,3-20H2,1-2H3/t21-/m0/s1

IUPAC InChI key

GNSDEDOVXZDMKM-NRFANRHFSA-N
DDR

wwPDB Information

Atom count

72 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-10-04

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned