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MGE : Summary

Code

MGE

One-letter code

X

Molecule name

(1S)-2-(ALPHA-L-ALLOPYRANOSYLOXY)-1-[(TRIDECANOYLOXY)METHYL]ETHYL PALMITATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (1S)-2-(alpha-L-allopyranosyloxy)-1-[(tridecanoyloxy)methyl]ethyl hexadecanoate
OpenEye OEToolkits 1.5.0 [(2S)-1-tridecanoyloxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-propan-2-yl] hexadecanoate

Formula

C38 H72 O10

Formal charge

0

Molecular weight

688.972 Da

SMILES

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

IUPAC InChI

InChI=1S/C38H72O10/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-34(41)47-31(30-46-38-37(44)36(43)35(42)32(28-39)48-38)29-45-33(40)26-24-22-20-18-14-12-10-8-6-4-2/h31-32,35-39,42-44H,3-30H2,1-2H3/t31-,32+,35+,36+,37+,38-/m1/s1

IUPAC InChI key

FIJGNIAJTZSERN-DQQGJSMTSA-N
MGE

wwPDB Information

Atom count

120 (48 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-10-03

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned