Structure Database (LMSD)

Common Name
35-aminobacteriohopane-31,32,33,34-tetrol
Systematic Name
Synonyms
LM ID
LMPR04000007
Formula
C35H63NO4
Exact Mass
Calculate m/z
561.475709
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)
DHHKTEPKISBNFR-SUSYFHNSSA-N
InChi (Click to copy)
InChI=1S/C35H63NO4/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/h21-30,37-40H,8-20,36H2,1-7H3/t21?,22?,23?,24-,25+,26?,27?,28?,29-,30+,32+,33+,34-,35-/m1/s1
SMILES (Click to copy)
C([C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CN)C(C1C2CC[C@]3(C)C([C@@]2(C)CC1)CCC1[C@@]3(C)CCC2[C@]1(C)CCCC2(C)C)C

Other Databases

PubChem CID
42608314

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 5
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 598.42
Topological Polar Surface Area 106.94
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 4
logP 7.34
Molar Refractivity 163.85

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Updated at
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