Structure database (LMSD)

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LM IDLMSP00000020
Common NameSulfobacin B
Systematic Name(2R,3R)-3-Hydroxy-15-methyl-2-[(13-methyltetradecanoyl)amino]-1-
hexadecanesulfonic acid
SynonymsSulfobacin B
Exact Mass
589.4740 (neutral)    Calculate m/z:
FormulaC33H67NO5S
CategorySphingolipids [SP]
Main ClassOther Sphingolipids [SP00]
Sub Class-
PubChem CID-
InChIKeyXNCYPWLNVMCDKU-AJQTZOPKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C33H67NO5S/c1-29(2)24-20-16-12-8-5-6-10-14-18-22-26-32(35)31(28-40(37,3
8)39)34-33(36)27-23-19-15-11-7-9-13-17-21-25-30(3)4/h29-32,35H,5-28H2,1-4H3,(H,3
4,36)(H,37,38,39)/t31-,32+/m0/s1
SMILESC([C@]([H])(NC(=O)CCCCCCCCCCCC(C)C)[C@]([H])(O)CCCCCCCCCCCCC(C)C)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 Atoms40Rings0Aromatic Rings0Rotatable Bonds29
 van der Waals
Molecular Volume
650.28Topological Polar
Surface Area
103.70Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
6
 logP11.11Molar
Refractivity
171.64