Structure database (LMSD)

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LM IDLMFA13010008
Common Name1-O-[(6'-O-tetradecanoyl)-a-D-glucopyranosyl]-(2-tetradecanoyloxy)-eicosan-1-ol
Systematic Name1-O-[(6'-O-tetradecanoyl)-a-D-glucopyranosyl]-(2-tetradecanoyloxy)-eicosan-1-ol
Synonyms-
Exact Mass
896.7680 (neutral)    Calculate m/z:
FormulaC54H104O9
CategoryFatty Acyls [FA]
Main ClassFatty acyl glycosides [FA13]
Sub ClassFatty acyl glycosides of mono- and disaccharides [FA1301]
PubChem CID42607342
InChIKeyNRUHQLRIRJUBOH-ZPSGEVILSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C54H104O9/c1-4-7-10-13-16-19-22-23-24-25-26-29-30-33-36-39-42-47(62-50(
56)44-41-38-35-32-28-21-18-15-12-9-6-3)45-61-54-53(59)52(58)51(57)48(63-54)46-60
-49(55)43-40-37-34-31-27-20-17-14-11-8-5-2/h47-48,51-54,57-59H,4-46H2,1-3H3/t47?
,48?,51-,52?,53+,54+/m1/s1
SMILESO(C(CCCCCCCCCCCCCCCCCC)CO[C@@H]1[C@H](C(O)[C@H](O)C(COC(=O)CCCCCCCCCCCCC)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 Atoms63Rings1Aromatic Rings0Rotatable Bonds49
 van der Waals
Molecular Volume
1004.23Topological Polar
Surface Area
133.82Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
9
 logP16.61Molar
Refractivity
263.84