Structure database (LMSD)

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LM IDLMFA13010003
Common Name1-O-α-D-glucopyranosyl-(2-tetradecanoyloxy)-eicosan-1-ol
Systematic Name1-O-α-D-glucopyranosyl-(2-tetradecanoyloxy)-eicosan-1-ol
Synonyms-
Exact Mass
686.5697 (neutral)    Calculate m/z:
FormulaC40H78O8
CategoryFatty Acyls [FA]
Main ClassFatty acyl glycosides [FA13]
Sub ClassFatty acyl glycosides of mono- and disaccharides [FA1301]
PubChem CID42607337
InChIKeyPMKXORXRGNPVFB-DCXRTHIBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C40H78O8/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-30-34(33-46-40-
39(45)38(44)37(43)35(32-41)48-40)47-36(42)31-29-27-25-23-20-14-12-10-8-6-4-2/h34
-35,37-41,43-45H,3-33H2,1-2H3/t34?,35?,37-,38?,39+,40+/m1/s1
SMILESO(C(CCCCCCCCCCCCCCCCCC)CO[C@@H]1[C@H](C(O)[C@H](O)C(CO)O1)O)C(=O)CCCCCCCCCCCCC
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 Atoms48Rings1Aromatic Rings0Rotatable Bonds35
 van der Waals
Molecular Volume
755.88Topological Polar
Surface Area
127.75Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
8
 logP11.36Molar
Refractivity
198.89