Structure Database (LMSD)

Common Name
bacteriohopane-31,32,33,34-tetrol-35-cyclitol
Systematic Name
Synonyms
LM ID
LMPR04000008
Status
Active
Exact Mass
Calculate m/z
723.528534
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class

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

References

Reference
PubMed ID: 17443490
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

Other Databases

PubChem CID

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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