Structure Database (LMSD)

Systematic Name
N-(3E-hexadecenoyl)-deoxysphing-4-enine-1-sulfonate
Synonyms
  • N-acyl capnines
LM ID
LMSP00000003
Status
Active
Exact Mass
Calculate m/z
599.458346
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
FPTGOQRFJXQGQS-SAWZVONUSA-N
InChi (Click to copy)
InChI=1S/C34H65NO5S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(36)32(31-41(38,39)40)35-34(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h26-29,32-33,36H,3-25,30-31H2,1-2H3,(H,35,37)(H,38,39,40)/b28-26+,29-27+/t32-,33+/m0/s1
SMILES (Click to copy)
C([C@]([H])(NC(=O)C/C=C/CCCCCCCCCCCC)[C@]([H])(O)/C=C/CCCCCCCCCCCCC)S(=O)(=O)O

References

Reference
PubMed ID:620045
Comments
Submitted by Henry Boumann, Netherlands

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Nitzschia alba (#2858)
Bacillariophyceae (#33849)
Identification of the sulfolipids in the non-photosynthetic diatom Nitzschia alba.,
Biochim Biophys Acta, 1978
Pubmed ID: 620045

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 0
Aromatic Rings 0
Rotatable Bonds 30
Van der Waals Molecular Volume 662.30
Topological Polar Surface Area 103.70
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 11.34
Molar Refractivity 176.21

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Updated at
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