Structure Database (LMSD)

Common Name
Sulfobacin A
Systematic Name
(2R,3R,4E)-3-Hydroxy-2-(palmitoylamino)-4-octadecene-1-sulfonic acid
Synonyms
  • Sulfobacin A
LM ID
LMSP00000024
Formula
C34H67NO6S
Exact Mass
Calculate m/z
617.468911
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Chryseobacterium sp. (#1871047)
Flavobacteriia (#117743)
Sulfonolipids as novel metabolite markers of Alistipes and Odoribacter affected by high-fat diets.,
Sci Rep, 2017
Pubmed ID: 28887494

String Representations

InChiKey (Click to copy)
REBCWYHJGYBKIS-HOXYDHSRSA-N
InChi (Click to copy)
InChI=1S/C34H67NO6S/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-32(36)31(30-42(39,40)41)35-34(38)33(37)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h26,28,31-33,36-37H,3-25,27,29-30H2,1-2H3,(H,35,38)(H,39,40,41)/b28-26+/t31-,32+,33?/m0/s1
SMILES (Click to copy)
C([C@]([H])(NC(=O)C(O)CCCCCCCCCCCCCC)[C@]([H])(O)/C=C/CCCCCCCCCCCCC)S(=O)(=O)O

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 0
Aromatic Rings 0
Rotatable Bonds 31
Van der Waals Molecular Volume 673.73
Topological Polar Surface Area 123.93
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 10.82
Molar Refractivity 178.21

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Created at
-
Updated at
21st Jul 2021