Structure Database (LMSD)

Common Name
N-ornithinyl-35-aminobacteriohopane-32,33,34-triol
Systematic Name
Synonyms
LM ID
LMPR04000015
Formula
C40H73N3O4
Exact Mass
Calculate m/z
659.560107
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)
OGGRAXQKORUETR-WCDIYWTISA-N
InChi (Click to copy)
InChI=1S/C40H73N3O4/c1-25(11-12-29(44)34(46)30(45)24-43-35(47)28(42)10-8-23-41)26-15-20-37(4)27(26)16-21-39(6)32(37)13-14-33-38(5)19-9-18-36(2,3)31(38)17-22-40(33,39)7/h25-34,44-46H,8-24,41-42H2,1-7H3,(H,43,47)/t25?,26?,27?,28-,29+,30-,31?,32?,33?,34+,37-,38-,39+,40+/m0/s1
SMILES (Click to copy)
C(C[C@@H](O)[C@@H](O)[C@@H](O)CNC(=O)[C@@H](N)CCCN)C(C1C2CC[C@]3(C)C([C@@]2(C)CC1)CCC1[C@@]3(C)CCC2[C@]1(C)CCCC2(C)C)C

Other Databases

CHEBI ID
183183
PubChem CID
42608322

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 5
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 704.28
Topological Polar Surface Area 141.83
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 4
logP 7.87
Molar Refractivity 193.17

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Updated at
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