Structure database (LMSD)

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LM IDLMPR04000005
Common Name35-aminobacteriohopane-32,33,34-triol
Systematic Name-
Synonyms-
Exact Mass
545.4808 (neutral)    Calculate m/z:
FormulaC35H63NO3
CategoryPrenol Lipids [PR]
Main ClassHopanoids [PR04]
Sub Class-
PubChem Compound ID (CID)42608312
METABOLOMICS ID-
KEGG ID-
HMDB ID-
YMDB ID-
CHEBI ID-
InChIKeyDYJIJIUSBPCLMI-CFWIQLKESA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C35H63NO3/c1-22(9-10-25(37)30(39)26(38)21-36)23-13-18-32(4)24(23)14-19-
34(6)28(32)11-12-29-33(5)17-8-16-31(2,3)27(33)15-20-35(29,34)7/h22-30,37-39H,8-2
1,36H2,1-7H3/t22?,23?,24?,25-,26+,27?,28?,29?,30-,32+,33+,34-,35-/m1/s1
SMILESCC1(C)CCC[C@@]2(C)C1CC[C@]1(C)C2CCC2[C@@]1(C)CCC1C(CC[C@@]12C)C(C)CC[C@@H](O)[C@
@H](O)[C@@H](O)CN
StatusActive
SpeciesProteobacteria
CommentsSubmitted by Henry Boumann, Netherlands
ReferencesPubMed ID: 17294511
Calculated physicochemical properties (?):
 Heavy Atoms39Rings5Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
589.63Topological Polar
Surface Area
86.71Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
3
 logP8.08Molar
Refractivity
161.94    
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