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Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA13010021
Common Name1-(O-α-D-mannopyranosyl)-3-keto-(1,27R)-octacosanediol
Systematic Name1-(O-α-D-mannopyranosyl)-3-keto-(1,27R)-octacosanediol
Synonyms-
Exact Mass
602.4758 (neutral)    Calculate m/z:
FormulaC34H66O8
CategoryFatty Acyls [FA]
Main ClassFatty acyl glycosides [FA13]
Sub ClassFatty acyl glycosides of mono- and disaccharides [FA1301]
PubChem CID42607355
InChIKeyHOQFSYQZOYFFAM-IRGWLEBRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C34H66O8/c1-28(36)23-21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22-24-29(37)25-26-41-34-33(40)32(39)31(38)30(27-35)42-34/h28,30-36,38-40H,2-27H2,1H3/t28-,30?,31-,32?,33-,34+/m1/s1
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SMILES
O1C(CO)[C@@H](O)C([C@@H](O)[C@H]1OCCC(=O)CCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C)O
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StatusActive
SpeciesCyanobacteria
CommentsSubmitted by Henry Boumann, Netherlands
ReferencesGambacorta et al. Phytochemistry, 1998, 48(5), 801-805
Calculated physicochemical properties (?):
 Heavy Atoms42Rings1Aromatic Rings0Rotatable Bonds29
 van der Waals
Molecular Volume
652.08Topological Polar
Surface Area
138.75Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
8
 logP8.40Molar
Refractivity
171.27