Structure Database (LMSD)

Common Name
32,35-anhydrobacteriohopaneterol
Systematic Name
Synonyms
LM ID
LMPR04000022
Formula
C35H60O3
Exact Mass
Calculate m/z
528.454245
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
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)
AHIYJXIRRHDLAB-PAJINBBCSA-N
InChi (Click to copy)
InChI=1S/C35H60O3/c1-22(9-10-26-30(37)25(36)21-38-26)23-13-18-32(4)24(23)14-19-34(6)28(32)11-12-29-33(5)17-8-16-31(2,3)27(33)15-20-35(29,34)7/h22-30,36-37H,8-21H2,1-7H3/t22-,23?,24?,25-,26?,27?,28?,29?,30-,32-,33-,34+,35+/m0/s1
SMILES (Click to copy)
C1C[C@]2(C)C3CCC4[C@]5(C)C(C([C@H](CCC6[C@@H](O)[C@@H](O)CO6)C)CC5)CC[C@@]4(C)[C@]3(C)CCC2C(C)(C)C1

Other Databases

CHEBI ID
183133
PubChem CID
42608329

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 6
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 566.27
Topological Polar Surface Area 51.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 9.16
Molar Refractivity 156.62

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Updated at
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