Structure Database (LMSD)

Common Name
bacteriohopane-32,33, 34-triol-35-carbamate
Systematic Name
Synonyms
LM ID
LMPR04000014
Formula
C36H63NO5
Exact Mass
Calculate m/z
589.470625
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Hopanoids [PR04]

References

Comments
Submitted by Henry Boumann, Netherlands

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Bacteria (#2)
Rapid structural elucidation of composite bacterial hopanoids by atmospheric pressure chemical ionisation liquid chromatography/ion trap mass spectrometry.,
Rapid Commun Mass Spectrom, 2007
Pubmed ID: 17294511

String Representations

InChiKey (Click to copy)
IJJMTQSOTJFUOJ-VEJRBLLVSA-N
InChi (Click to copy)
InChI=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/h22-30,38-40H,8-21H2,1-7H3,(H2,37,41)/t22?,23?,24?,25?,26?,27?,28?,29?,30?,33-,34-,35+,36+/m0/s1
SMILES (Click to copy)
C(CC(O)C(O)C(O)COC(=O)N)C(C)C1C2CC[C@]3(C)C([C@@]2(C)CC1)CCC1[C@@]3(C)CCC2[C@]1(C)CCCC2(C)C

Other Databases

CHEBI ID
136940
PubChem CID
42608321

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 621.87
Topological Polar Surface Area 113.01
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 8.22
Molar Refractivity 168.43

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Created at
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Updated at
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