Structure Database (LMSD)

Common Name
35-aminobacteriohopane-32,33,34-triol
Systematic Name
Synonyms
LM ID
LMPR04000005
Formula
C35H63NO3
Exact Mass
Calculate m/z
545.480794
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)
DYJIJIUSBPCLMI-CFWIQLKESA-N
InChi (Click to copy)
InChI=1S/C35H63NO3/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/h22-30,37-39H,8-21,36H2,1-7H3/t22?,23?,24?,25-,26+,27?,28?,29?,30-,32+,33+,34-,35-/m1/s1
SMILES (Click to copy)
C1C[C@@]2(C)[C@]3(C)CCC4C(C(CC[C@@H](O)[C@@H](O)[C@@H](O)CN)C)CC[C@]4(C)C3CCC2[C@@]2(C1C(C)(C)CCC2)C

Other Databases

CHEBI ID
143710
PubChem CID
42608312

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 5
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 589.63
Topological Polar Surface Area 86.71
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 3
logP 8.08
Molar Refractivity 161.94

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Created at
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Updated at
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