Structure database (LMSD)

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LM IDLMPR04000013
Common Namebacteriohopane-32,33-diol-34,35-dicarbamate
Systematic Name-
Synonyms-
Exact Mass
632.4764 (neutral)    Calculate m/z:
FormulaC37H64N2O6
CategoryPrenol Lipids [PR]
Main ClassHopanoids [PR04]
Sub Class-
PubChem Compound ID (CID)42608320
METABOLOMICS ID-
KEGG ID-
HMDB ID-
YMDB ID-
CHEBI ID-
InChIKeyHPBSFWKYNVENKV-PSLYRYPCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C37H64N2O6/c1-22(9-10-25(40)30(41)26(45-32(39)43)21-44-31(38)42)23-13-1
8-34(4)24(23)14-19-36(6)28(34)11-12-29-35(5)17-8-16-33(2,3)27(35)15-20-37(29,36)
7/h22-30,40-41H,8-21H2,1-7H3,(H2,38,42)(H2,39,43)/t22?,23?,24?,25?,26?,27?,28?,2
9?,30?,34-,35-,36+,37+/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(CO
C(N)=O)OC(N)=O
StatusActive
SpeciesProteobacteria
CommentsSubmitted by Henry Boumann, Netherlands
ReferencesPubMed ID: 17294511
Calculated physicochemical properties (?):
 Heavy Atoms45Rings5Aromatic Rings0Rotatable Bonds11
 van der Waals
Molecular Volume
656.32Topological Polar
Surface Area
145.10Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
6
 logP8.32Molar
Refractivity
176.88    
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