Structure Database (LMSD)

Common Name
N-(13-methyl-tetradecanoyl)-capnine
Systematic Name
2-[N-(13-methyl-tetradecanoyl)-3R-hydroxy-15-methylhexadecane]-1-sulfonic acid
Synonyms
LM ID
LMSP01080067
Formula
C32H65NO5S
Exact Mass
Calculate m/z
575.458346
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Sphingoid bases [SP01]
Sphingoid base analogs [SP0108]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Flavobacterium johnsoniae (#986)
Flavobacteriia (#117743)
Amino acid-containing membrane lipids in bacteria.,
Prog Lipid Res, 2010
Pubmed ID: 19703488

String Representations

InChiKey (Click to copy)
JICKJYGLSKDGIC-IOWSJCHKSA-N
InChi (Click to copy)
InChI=1S/C32H65NO5S/c1-28(2)23-19-15-11-7-5-9-13-17-21-25-31(34)30(27-39(36,37)38)33-32(35)26-22-18-14-10-6-8-12-16-20-24-29(3)4/h28-31,34H,5-27H2,1-4H3,(H,33,35)(H,36,37,38)/t30-,31+/m0/s1
SMILES (Click to copy)
[C@H](NC(CCCCCCCCCCCC(C)C)=O)(CS(=O)(=O)O)[C@H](O)CCCCCCCCCCCC(C)C

Other Databases

CHEBI ID
187382
PubChem CID
10008322

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 0
Aromatic Rings 0
Rotatable Bonds 28
Van der Waals Molecular Volume 632.98
Topological Polar Surface Area 103.70
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 10.72
Molar Refractivity 167.02

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Updated at
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