Structure Database (LMSD)
Common Name
bacteriohopane-32,33, 34-triol-35-carbamate
Systematic Name
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of bacteriohopane-32,33, 34-triol-35-carbamate
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
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
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
Rapid Commun Mass Spectrom, 2007
Pubmed ID:
17294511
Other Databases
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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