Structure database (LMSD)

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LM IDLMFA13010004
Common Name1-O-α-D-glucopyranosyl-(2-hexadecanoyloxy)-eicosan-1-ol
Systematic Name1-O-α-D-glucopyranosyl-(2-hexadecanoyloxy)-eicosan-1-ol
Synonyms-
Exact Mass
714.6010 (neutral)    Calculate m/z:
FormulaC42H82O8
CategoryFatty Acyls [FA]
Main ClassFatty acyl glycosides [FA13]
Sub ClassFatty acyl glycosides of mono- and disaccharides [FA1301]
PubChem CID42607338
InChIKeyUYWVHVKHISMCFK-NKXYKAQSSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C42H82O8/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-32-36(35-48-42-
41(47)40(46)39(45)37(34-43)50-42)49-38(44)33-31-29-27-25-23-20-16-14-12-10-8-6-4
-2/h36-37,39-43,45-47H,3-35H2,1-2H3/t36?,37?,39-,40?,41+,42+/m1/s1
SMILESO(C(CCCCCCCCCCCCCCCCCC)CO[C@@H]1[C@H](C(O)[C@H](O)C(CO)O1)O)C(=O)CCCCCCCCCCCCCCC
StatusActive
SpeciesRoseiflexus castenholzii (a thermophilic bacterium)
CommentsSubmitted by Henry Boumann, Netherlands
Referencesvan der Meer, M et al, Arch Microbiol (2002) 178 :229-237 (DOI 10.1007/s00203-002-0449-8)
Calculated physicochemical properties (?):
 Heavy Atoms50Rings1Aromatic Rings0Rotatable Bonds37
 van der Waals
Molecular Volume
790.48Topological Polar
Surface Area
127.75Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
8
 logP12.14Molar
Refractivity
208.13