Structure Database (LMSD)

Common Name
bacteriohopane-32,33,34,35-tetrol
Systematic Name
Synonyms
LM ID
LMPR04000004
Formula
C35H62O4
Exact Mass
Calculate m/z
546.46481
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)
JMKBTQYGOKJMBJ-CFWIQLKESA-N
InChi (Click to copy)
InChI=1S/C35H62O4/c1-22(9-10-25(37)30(39)26(38)21-36)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/h22-30,36-39H,8-21H2,1-7H3/t22?,23?,24?,25-,26+,27?,28?,29?,30-,32+,33+,34-,35-/m1/s1
SMILES (Click to copy)
C(O)[C@H](O)[C@H](O)[C@H](O)CCC(C)C1C2CC[C@]3(C)C([C@@]2(C)CC1)CCC1[C@@]3(C)CCC2[C@]1(C)CCCC2(C)C

Other Databases

PubChem CID
90657957

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 5
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 587.42
Topological Polar Surface Area 80.92
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 4
logP 8.11
Molar Refractivity 159.98

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Created at
-
Updated at
7th Apr 2022