Structure database (LMSD)

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LM IDLMPR04000014
Common Namebacteriohopane-32,33, 34-triol-35-carbamate
Systematic Name-
Synonyms-
Exact Mass
589.4706 (neutral)    Calculate m/z:
FormulaC36H63NO5
CategoryPrenol Lipids [PR]
Main ClassHopanoids [PR04]
Sub Class-
PubChem Compound ID (CID)42608321
InChIKeyIJJMTQSOTJFUOJ-VEJRBLLVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C36H63NO5/c1-22(9-10-25(38)30(40)26(39)21-42-31(37)41)23-13-18-33(4)24(
23)14-19-35(6)28(33)11-12-29-34(5)17-8-16-32(2,3)27(34)15-20-36(29,35)7/h22-30,3
8-40H,8-21H2,1-7H3,(H2,37,41)/t22?,23?,24?,25?,26?,27?,28?,29?,30?,33-,34-,35+,3
6+/m0/s1
SMILESCC1(C)CCC[C@@]2(C)C1CC[C@]1(C)C2CCC2[C@@]1(C)CCC1C(CC[C@@]12C)C(C)CCC(O)C(O)C(O)
COC(N)=O
StatusActive
SpeciesProteobacteria
CommentsSubmitted by Henry Boumann, Netherlands
ReferencesPubMed ID: 17294511
Calculated physicochemical properties (?):
 Heavy Atoms42Rings5Aromatic Rings0Rotatable Bonds9
 van der Waals
Molecular Volume
621.87Topological Polar
Surface Area
113.01Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
5
 logP8.22Molar
Refractivity
168.43    
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