Chemical Components in the PDB

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LMG : Summary

Code

LMG

One-letter code

X

Molecule name

1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-3-(beta-D-galactopyranosyloxy)propane-1,2-diyl dioctadecanoate
OpenEye OEToolkits 1.5.0 [(2S)-1-octadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-propan-2-yl] octadecanoate

Formula

C45 H86 O10

Formal charge

0

Molecular weight

787.158 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCC)COC1OC(C(O)C(O)C1O)CO)CCCCCCCCCCCCCCCCC
SMILES CACTVS 3.341 CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)OC(=O)CCCCCCCCCCCCCCCCC
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)OC(=O)CCCCCCCCCCCCCCCCC
Canonical SMILES CACTVS 3.341 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCC
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCCCCCCCCCCCCCC

IUPAC InChI

InChI=1S/C45H86O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39,42-46,49-51H,3-37H2,1-2H3/t38-,39-,42+,43+,44-,45-/m1/s1

IUPAC InChI key

DCLTVZLYPPIIID-CVELTQQQSA-N
LMG

wwPDB Information

Atom count

141 (55 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-06-25

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned