Structure Database (LMSD)

Common Name
bacteriohopane-31,32,33,34-tetrol-35-cyclitol
Systematic Name
Synonyms
LM ID
LMPR04000008
Formula
C41H73NO9
Exact Mass
Calculate m/z
723.528534
Status
Active
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
Komagataeibacter xylinus (#28448)
Alphaproteobacteria (#28211)
Structural characterisation of unsaturated bacterial hopanoids by atmospheric pressure chemical ionisation liquid chromatography/ion trap mass spectrometry.,
Rapid Commun Mass Spectrom, 2007
Pubmed ID: 17443490

String Representations

InChiKey (Click to copy)
XEANNUUZOVZDTG-RWAZHOSFSA-N
InChi (Click to copy)
InChI=1S/C41H73NO9/c1-22(19-25(44)31(46)32(47)26(45)20-51-35-30(42)33(48)34(49)41(35,50)21-43)23-11-16-37(4)24(23)12-17-39(6)28(37)9-10-29-38(5)15-8-14-36(2,3)27(38)13-18-40(29,39)7/h22-35,43-50H,8-21,42H2,1-7H3/t22?,23?,24?,25?,26?,27?,28?,29?,30-,31?,32?,33-,34+,35+,37+,38+,39-,40-,41-/m1/s1
SMILES (Click to copy)
CC(C1C2CC[C@]3(C)C([C@@]2(C)CC1)CCC1[C@@]3(C)CCC2[C@]1(C)CCCC2(C)C)CC(O)C(O)C(O)C(O)CO[C@H]1[C@H](N)[C@@H](O)[C@H](O)[C@@]1(CO)O

Other Databases

PubChem CID
42608315

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 6
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 733.81
Topological Polar Surface Area 197.09
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 9
logP 6.27
Molar Refractivity 199.61

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Updated at
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