Structure Database (LMSD)

Systematic Name
N-(hexadecanoyl)-deoxysphing-4-enine-1-sulfonate
Synonyms
  • N-acyl capnines
LM ID
LMSP00000002
Formula
C34H67NO5S
Exact Mass
Calculate m/z
601.473996
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)
SJXHOVSBAHNRQL-TURZORIXSA-N
InChi (Click to copy)
InChI=1S/C34H67NO5S/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/h27,29,32-33,36H,3-26,28,30-31H2,1-2H3,(H,35,37)(H,38,39,40)/b29-27+/t32-,33+/m0/s1
SMILES (Click to copy)
C([C@]([H])(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)/C=C/CCCCCCCCCCCCC)S(=O)(=O)O

Other Databases

CHEBI ID
169184
PubChem CID
42608340

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 0
Aromatic Rings 0
Rotatable Bonds 31
Van der Waals Molecular Volume 664.94
Topological Polar Surface Area 103.70
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 11.57
Molar Refractivity 176.30

Admin

Created at
-
Updated at
-