Structure database (LMSD)

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LM IDLMFA13010007
Common Name1-O-[(6'-O-hexadecanoyl)-a-D-glucopyranosyl]-(2-hexadecanoyloxy)-eicosan-1-ol
Systematic Name1-O-[(6'-O-hexadecanoyl)-a-D-glucopyranosyl]-(2-hexadecanoyloxy)-eicosan-1-ol
Synonyms-
Exact Mass
952.8306 (neutral)    Calculate m/z:
FormulaC58H112O9
CategoryFatty Acyls [FA]
Main ClassFatty acyl glycosides [FA13]
Sub ClassFatty acyl glycosides of mono- and disaccharides [FA1301]
PubChem CID42607341
InChIKeyFAAQCNJTGRKOCQ-XTGPADBPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C58H112O9/c1-4-7-10-13-16-19-22-25-26-27-30-31-34-37-40-43-46-51(66-54(
60)48-45-42-39-36-33-29-24-21-18-15-12-9-6-3)49-65-58-57(63)56(62)55(61)52(67-58
)50-64-53(59)47-44-41-38-35-32-28-23-20-17-14-11-8-5-2/h51-52,55-58,61-63H,4-50H
2,1-3H3/t51?,52?,55-,56?,57+,58+/m1/s1
SMILESO(C(CCCCCCCCCCCCCCCCCC)CO[C@@H]1[C@H](C(O)[C@H](O)C(COC(=O)CCCCCCCCCCCCCCC)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 Atoms67Rings1Aromatic Rings0Rotatable Bonds53
 van der Waals
Molecular Volume
1073.43Topological Polar
Surface Area
133.82Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
9
 logP18.17Molar
Refractivity
282.31