GSL

(2S,3R)-3-HYDROXY-2-(TETRADECANOYLAMINO)OCTADECYL ALPHA-D-GALACTOPYRANOSIDURONIC ACID

Created: 2005-12-30
Last modified:  2021-03-13

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Chemical Details

Formal Charge0
Atom Count121
Chiral Atom Count7
Bond Count121
Aromatic Bond Count0
2D diagram of GSL
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Chemical Component Summary

Name(2S,3R)-3-HYDROXY-2-(TETRADECANOYLAMINO)OCTADECYL ALPHA-D-GALACTOPYRANOSIDURONIC ACID
Synonyms(2S,3R)-N-MYRISTOYL-1-O-(ALPHA-D-GALACTURONOSYL)-2-N-OCTADECANE-3-OL
Systematic Name (OpenEye OEToolkits)(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3R)-3-hydroxy-2-(tetradecanoylamino)octadecoxy]oxane-2-carboxylic acid
FormulaC38 H73 N O9
Molecular Weight687.988
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(O)C1OC(OCC(NC(=O)CCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCC)C(O)C(O)C1O
SMILESCACTVS3.341CCCCCCCCCCCCCCC[CH](O)[CH](CO[CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(O)=O)NC(=O)CCCCCCCCCCCCC
SMILESOpenEye OEToolkits1.5.0CCCCCCCCCCCCCCCC(C(COC1C(C(C(C(O1)C(=O)O)O)O)O)NC(=O)CCCCCCCCCCCCC)O
Canonical SMILESCACTVS3.341 CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O)NC(=O)CCCCCCCCCCCCC
Canonical SMILESOpenEye OEToolkits1.5.0 CCCCCCCCCCCCCCC[C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)C(=O)O)O)O)O)NC(=O)CCCCCCCCCCCCC)O
InChIInChI1.03 InChI=1S/C38H73NO9/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(40)30(29-47-38-35(44)33(42)34(43)36(48-38)37(45)46)39-32(41)28-26-24-22-20-17-14-12-10-8-6-4-2/h30-31,33-36,38,40,42-44H,3-29H2,1-2H3,(H,39,41)(H,45,46)/t30-,31+,33-,34+,35+,36-,38-/m0/s1
InChIKeyInChI1.03 IRPOZWRRAFKYMQ-LMIAXWKISA-N

Related Resource References

Resource NameReference
PubChem 6420173
ChEMBL CHEMBL406974
ChEBI CHEBI:528825