Structure Database (LMSD)

O O OH OH
Common Name
(5-D-ribonyl)hopane
Systematic Name
Synonyms
LM ID
LMPR04000021
Formula
C35H58O4
Exact Mass
Calculate m/z
542.43351
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Hopanoids [PR04]

String Representations

InChiKey (Click to copy)
PLERURUWQNDFGU-KTYDMQJHSA-N
InChi (Click to copy)
InChI=1S/C35H58O4/c1-21(9-10-24-28(36)29(37)30(38)39-24)22-13-18-32(4)23(22)14-19-34(6)26(32)11-12-27-33(5)17-8-16-31(2,3)25(33)15-20-35(27,34)7/h21-29,36-37H,8-20H2,1-7H3/t21-,22?,23?,24+,25?,26?,27?,28+,29+,32-,33-,34+,35+/m0/s1
SMILES (Click to copy)
C1C[C@]2(C)C3CCC4[C@]5(C)C(C([C@H](CC[C@@H]6[C@@H](O)[C@@H](O)C(=O)O6)C)CC5)CC[C@@]4(C)[C@]3(C)CCC2C(C)(C)C1

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

Other Databases

PubChem CID
42608328

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 6
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 572.42
Topological Polar Surface Area 68.83
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 8.40
Molar Refractivity 156.27

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Updated at
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