Structure database (LMSD)

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LM IDLMPR04000020
Common Namebacteriohopane-,32,33,34-triol-35-(N-(9-cyclohexyl-nonanoyl))-glucosamine
Systematic Name-
Synonyms-
Exact Mass
929.7320 (neutral)    Calculate m/z:
FormulaC56H99NO9
CategoryPrenol Lipids [PR]
Main ClassHopanoids [PR04]
Sub Class-
PubChem Compound ID (CID)42608327
InChIKeyCUHLLNXUAKMTSY-VESYUJKXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C56H99NO9/c1-36(38-26-31-53(4)39(38)27-32-55(6)44(53)24-25-45-54(5)30-1
7-29-52(2,3)43(54)28-33-56(45,55)7)22-23-40(59)48(62)41(60)35-65-51-47(50(64)49(
63)42(34-58)66-51)57-46(61)21-16-11-9-8-10-13-18-37-19-14-12-15-20-37/h36-45,47-
51,58-60,62-64H,8-35H2,1-7H3,(H,57,61)/t36-,38?,39?,40+,41-,42+,43?,44?,45?,47+,
48+,49+,50+,51+,53-,54-,55+,56+/m0/s1
SMILESCC1(C)CCC[C@@]2(C)C1CC[C@]1(C)C2CCC2[C@@]1(C)CCC1C(CC[C@@]12C)[C@@H](C)CC[C@@H](
O)[C@@H](O)[C@@H](O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)CCCCCCCCC1CC
CCC1
StatusActive
SpeciesProteobacteria
CommentsSubmitted by Henry Boumann, Netherlands
ReferencesPubMed ID: 17294511
Calculated physicochemical properties (?):
 Heavy Atoms66Rings7Aromatic Rings0Rotatable Bonds20
 van der Waals
Molecular Volume
978.31Topological Polar
Surface Area
171.01Hydrogen
Bond Donors
7Hydrogen
Bond Acceptors
9
 logP12.48Molar
Refractivity
265.09    
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