Structure Database (LMSD)

Common Name
bacteriohopane-,32,33,34-triol-35-cyclitol
Systematic Name
Synonyms
LM ID
LMPR04000011
Formula
C41H73NO8
Exact Mass
Calculate m/z
707.533619
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)
AGAUYSZNDYQXOM-WGZGYOGDSA-N
InChi (Click to copy)
InChI=1S/C41H73NO8/c1-23(9-10-26(44)32(46)27(45)21-50-35-31(42)33(47)34(48)41(35,49)22-43)24-13-18-37(4)25(24)14-19-39(6)29(37)11-12-30-38(5)17-8-16-36(2,3)28(38)15-20-40(30,39)7/h23-35,43-49H,8-22,42H2,1-7H3/t23-,24?,25?,26+,27-,28?,29?,30?,31+,32+,33+,34-,35?,37-,38-,39+,40+,41-/m0/s1
SMILES (Click to copy)
C(OC1[C@H](N)[C@@H](O)[C@H](O)[C@@]1(O)CO)[C@@H]([C@H](O)[C@H](O)CC[C@@H](C1C2CC[C@]3(C)C([C@@]2(C)CC1)CCC1[C@@]3(C)CCC2[C@]1(C)CCCC2(C)C)C)O

Other Databases

PubChem CID
42608318

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 6
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 725.02
Topological Polar Surface Area 176.86
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 9
logP 7.01
Molar Refractivity 197.70

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Created at
-
Updated at
9th May 2022