Structure Database (LMSD)

Common Name
32,35-anhydrobacteriohopaneterol
Systematic Name
Synonyms
LM ID
LMPR04000022
Status
Active
Exact Mass
Calculate m/z
528.454245
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)
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

References

Reference
PubMed ID: 17294511
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

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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