Structure Database (LMSD)

Common Name
2-methylbacteriohopane-32,33,34,35-tetrol
Systematic Name
Synonyms
LM ID
LMPR04000010
Formula
C36H64O4
Exact Mass
Calculate m/z
560.48046
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)
PUIJQPKZJCMHTP-VNTKYKRPSA-N
InChi (Click to copy)
InChI=1S/C36H64O4/c1-22-19-32(3,4)28-15-18-36(8)30(34(28,6)20-22)12-11-29-33(5)16-13-24(25(33)14-17-35(29,36)7)23(2)9-10-26(38)31(40)27(39)21-37/h22-31,37-40H,9-21H2,1-8H3/t22-,23?,24?,25?,26-,27+,28?,29?,30?,31-,33+,34+,35-,36-/m1/s1
SMILES (Click to copy)
C(C[C@@H](O)[C@@H](O)[C@@H](O)CO)C(C1C2CC[C@]3(C)C([C@@]2(C)CC1)CCC1[C@@]3(C)CCC2[C@]1(C)C[C@H](C)CC2(C)C)C

Other Databases

PubChem CID
42608317

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 5
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 604.72
Topological Polar Surface Area 80.92
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 4
logP 8.36
Molar Refractivity 164.52

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Updated at
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