Structure database (LMSD)

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LM IDLMSP00000024
Common NameSulfobacin A
Systematic Name(2R,3R,4E)-3-Hydroxy-2-(palmitoylamino)-4-octadecene-1-sulfonic acid
SynonymsSulfobacin A
Exact Mass
617.4689 (neutral)    Calculate m/z:
FormulaC34H67NO6S
CategorySphingolipids [SP]
Main ClassOther Sphingolipids [SP00]
Sub Class-
PubChem CID-
InChIKeyREBCWYHJGYBKIS-HOXYDHSRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C34H67NO6S/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-32(36)31(30-42(39,4
0)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
SMILESC([C@]([H])(NC(=O)C(O)CCCCCCCCCCCCCC)[C@]([H])(O)/C=C/CCCCCCCCCCCCC)S(=O)(=O)O
StatusActive
ReferencesSulfonolipids as novel metabolite markers of Alistipes and Odoribacter affected by high-fat diets. Alesia Walker, Barbara Pfitzner, Mourad Harir, Monika Schaubeck, Jelena Calasan, Silke S. Heinzmann, Dmitrij Turaev, Thomas Rattei, David Endesfelder, Wolfgang zu Castell, Dirk Haller, Michael Schmid, Anton Hartmann & Philippe Schmitt-Kopplin. Scientific Reports. Volume 7, Article number: 11047 (2017).
https://www.nature.com/articles/s41598-017-10369-z
Calculated physicochemical properties (?):
 Heavy Atoms42Rings0Aromatic Rings0Rotatable Bonds31
 van der Waals
Molecular Volume
673.73Topological Polar
Surface Area
123.93Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
7
 logP10.82Molar
Refractivity
178.21