Structure Database (LMSD)

Systematic Name
N-(tetradecanoyl)-deoxysphing-4-enine-1-sulfonate
Synonyms
  • N-acyl capnines
LM ID
LMSP00000001
Formula
C32H63NO5S
Exact Mass
Calculate m/z
573.442696
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Other Sphingolipids [SP00]

References

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

String Representations

InChiKey (Click to copy)
ZDDRTKNXOLODNW-JHRQRACZSA-N
InChi (Click to copy)
InChI=1S/C32H63NO5S/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(34)30(29-39(36,37)38)33-32(35)28-26-24-22-20-17-14-12-10-8-6-4-2/h25,27,30-31,34H,3-24,26,28-29H2,1-2H3,(H,33,35)(H,36,37,38)/b27-25+/t30-,31+/m0/s1
SMILES (Click to copy)
C([C@]([H])(NC(=O)CCCCCCCCCCCCC)[C@]([H])(O)/C=C/CCCCCCCCCCCCC)S(=O)(=O)O

Other Databases

PubChem CID
42608339

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 0
Aromatic Rings 0
Rotatable Bonds 29
Van der Waals Molecular Volume 630.34
Topological Polar Surface Area 103.70
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 10.79
Molar Refractivity 167.07

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Updated at
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