Structure database (LMSD)

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LM IDLMPR04000017
Common NameN-hexadecanoyl-35-aminobacteriohopane-32,33,34-triol
Systematic Name-
Synonyms-
Exact Mass
757.6948 (neutral)    Calculate m/z:
FormulaC49H91NO4
CategoryPrenol Lipids [PR]
Main ClassHopanoids [PR04]
Sub Class-
PubChem Compound ID (CID)42608324
METABOLOMICS ID-
KEGG ID-
HMDB ID-
YMDB ID-
CHEBI ID-
InChIKeyJZQLSYGRIQJMFE-HXYZMXDHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C49H91NO4/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(53)50-34-41(5
2)45(54)40(51)25-24-36(4)37-28-31-47(7)39(37)30-33-49(9)43(47)27-26-42-46(5,6)38
(35(2)3)29-32-48(42,49)8/h35-43,45,51-52,54H,10-34H2,1-9H3,(H,50,53)/t36?,37?,38
?,39?,40-,41+,42?,43?,45-,47+,48-,49-/m1/s1
SMILESCC1(C)C2CCC3[C@@](C)(CCC4C(CC[C@]34C)C(C)CC[C@@H](O)[C@@H](O)[C@@H](O)CNC(=O)CCC
CCCCCCCCCCCC)[C@]2(C)CCC1C(C)C
StatusActive
SpeciesProteobacteria
CommentsSubmitted by Henry Boumann, Netherlands
ReferencesPubMed ID: 17294511
Calculated physicochemical properties (?):
 Heavy Atoms54Rings4Aromatic Rings0Rotatable Bonds23
 van der Waals
Molecular Volume
850.34Topological Polar
Surface Area
89.79Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
4
 logP13.18Molar
Refractivity
229.09    
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