Structure Database (LMSD)

Common Name
N-hexadecanoyl-35-aminobacteriohopane-32,33,34-triol
Systematic Name
Synonyms
LM ID
LMPR04000017
Formula
C49H91NO4
Exact Mass
Calculate m/z
757.694809
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)
JZQLSYGRIQJMFE-HXYZMXDHSA-N
InChi (Click to copy)
InChI=1S/C49H91NO4/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(53)50-34-41(52)45(54)40(51)25-24-36(4)37-28-31-47(7)39(37)30-33-49(9)43(47)27-26-42-46(5,6)38(35(2)3)29-32-48(42,49)8/h35-43,45,51-52,54H,10-34H2,1-9H3,(H,50,53)/t36?,37?,38?,39?,40-,41+,42?,43?,45-,47+,48-,49-/m1/s1
SMILES (Click to copy)
C(C[C@@H](O)[C@@H](O)[C@@H](O)CNC(=O)CCCCCCCCCCCCCCC)C(C)C1C2CC[C@]3(C)C([C@@]2(C)CC1)CCC1[C@@]3(C)CCC(C1(C)C)C(C)C

Other Databases

PubChem CID
42608324

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 4
Aromatic Rings 0
Rotatable Bonds 23
Van der Waals Molecular Volume 850.34
Topological Polar Surface Area 89.79
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 4
logP 13.18
Molar Refractivity 229.09

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Updated at
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