Structure Database (LMSD)

Common Name
bacteriohopane-31,32,33,34,35-pentol
Systematic Name
Synonyms
LM ID
LMPR04000006
Formula
C35H62O5
Exact Mass
Calculate m/z
562.459726
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)
ZOALVRIRNMRRSN-PAKWGGQBSA-N
InChi (Click to copy)
InChI=1S/C35H62O5/c1-21(19-24(37)29(39)30(40)25(38)20-36)22-11-16-32(4)23(22)12-17-34(6)27(32)9-10-28-33(5)15-8-14-31(2,3)26(33)13-18-35(28,34)7/h21-30,36-40H,8-20H2,1-7H3/t21?,22?,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(C)C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)CC5)CC[C@@]4(C)[C@]3(C)CCC2C(C)(C)C1

Other Databases

PubChem CID
42608313

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 5
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 596.21
Topological Polar Surface Area 101.15
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 5
logP 7.37
Molar Refractivity 161.88

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Updated at
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