Structure database (LMSD)

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LM IDLMPR04000011
Common Namebacteriohopane-,32,33,34-triol-35-cyclitol
Systematic Name-
Synonyms-
Exact Mass
707.5336 (neutral)    Calculate m/z:
FormulaC41H73NO8
CategoryPrenol Lipids [PR]
Main ClassHopanoids [PR04]
Sub Class-
PubChem Compound ID (CID)42608318
InChIKeyAGAUYSZNDYQXOM-UYDDSCQBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C41H73NO8/c1-23(9-10-26(44)32(46)27(45)21-50-35-31(42)33(47)34(48)41(35
,49)22-43)24-13-18-37(4)25(24)14-19-39(6)29(37)11-12-30-38(5)17-8-16-36(2,3)28(3
8)15-20-40(30,39)7/h23-35,43-49H,8-22,42H2,1-7H3/t23-,24?,25?,26+,27-,28?,29?,30
?,31?,32?,33+,34?,35?,37-,38-,39+,40+,41-/m0/s1
SMILES-
StatusActive
SpeciesProteobacteria
CommentsSubmitted by Henry Boumann, Netherlands
ReferencesPubMed ID: 17294511
Calculated physicochemical properties (?):
 Heavy Atoms50Rings6Aromatic Rings0Rotatable Bonds10
 van der Waals
Molecular Volume
725.02Topological Polar
Surface Area
176.86Hydrogen
Bond Donors
8Hydrogen
Bond Acceptors
8
 logP7.01Molar
Refractivity
197.70    
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