Structure Database (LMSD)

Common Name
Capnine
Systematic Name
(2R,3R)-2-amino-3-hydroxy-15-methylhexadecane-1-sulfonic acid
Synonyms
LM ID
LMSP01080041
Status
Active
Exact Mass
Calculate m/z
351.244331
Formula
C17H37NO4S
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

String Representations

InChiKey (Click to copy)
XMTQSVIYISYLNK-DLBZAZTESA-N
InChi (Click to copy)
InChI=1S/C17H37NO4S/c1-15(2)12-10-8-6-4-3-5-7-9-11-13-17(19)16(18)14-23(20,21)22/h15-17,19H,3-14,18H2,1-2H3,(H,20,21,22)/t16-,17+/m0/s1
SMILES (Click to copy)
[C@H](N)(CS(=O)(=O)O)[C@H](O)CCCCCCCCCCCC(C)C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Flavobacterium johnsoniae (#986)
Flavobacteriia (#117743)
Biosynthesis of a sulfonolipid in gliding bacteria.,
Biochem Biophys Res Commun, 1985
Pubmed ID: 2992489

Other Databases

PubChem CID
11405452

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 367.33
Topological Polar Surface Area 100.62
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 5.62
Molar Refractivity 97.44

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Updated at
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