Structure Database (LMSD)

Common Name
bacteriohopane-32,33-diol-34,35-dicarbamate
Systematic Name
Synonyms
LM ID
LMPR04000013
Formula
C37H64N2O6
Exact Mass
Calculate m/z
632.476439
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)
HPBSFWKYNVENKV-PSLYRYPCSA-N
InChi (Click to copy)
InChI=1S/C37H64N2O6/c1-22(9-10-25(40)30(41)26(45-32(39)43)21-44-31(38)42)23-13-18-34(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?,29?,30?,34-,35-,36+,37+/m0/s1
SMILES (Click to copy)
C(CC(O)C(O)C(OC(=O)N)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
183151
PubChem CID
42608320

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 656.32
Topological Polar Surface Area 145.10
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 8.32
Molar Refractivity 176.88

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Created at
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Updated at
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