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Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA13010024
Common Name1-(O-α-D-galactopyranosyl)-3-keto-(1,27R,29R)-triacontanetriol
Systematic Name1-(O-α-D-galactopyranosyl)-3-keto-(1,27R,29R)-triacontanetriol
Synonyms-
Exact Mass
646.5020 (neutral)    Calculate m/z:
FormulaC36H70O9
CategoryFatty Acyls [FA]
Main ClassFatty acyl glycosides [FA13]
Sub ClassFatty acyl glycosides of mono- and disaccharides [FA1301]
PubChem CID42607358
InChIKeyBXSJJRMGKHORST-VAVDKNJYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C36H70O9/c1-29(38)27-31(40)24-22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-23-30(39)25-26-44-36-35(43)34(42)33(41)32(28-37)45-36/h29,31-38,40-43H,2-28H2,1H3/t29-,31+,32?,33+,34?,35+,36+/m1/s1
Click to highlight InChI
SMILES
O1C(CO)[C@H](O)C([C@H](O)[C@H]1OCCC(=O)CCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C[C@@H](C)O)O
Click to highlight SMILES
StatusActive
SpeciesCyanobacteria
CommentsSubmitted by Henry Boumann, Netherlands
ReferencesGambacorta et al. Phytochemistry, 1998, 48(5), 801-805
Calculated physicochemical properties (?):
 Heavy Atoms45Rings1Aromatic Rings0Rotatable Bonds31
 van der Waals
Molecular Volume
695.47Topological Polar
Surface Area
158.98Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
9
 logP8.44Molar
Refractivity
182.40