Structure database (LMSD)

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LM IDLMSP00000021
Common NameSulfobacin SL3
Systematic Name(2R,3R)-3-Hydroxy-15-methyl-2-[(2-oxo-13-methyltetradecanoyl)amino]-1-
hexadecanesulfonic acid
SynonymsSulfobacin SL3
Exact Mass
603.4533 (neutral)    Calculate m/z:
FormulaC33H65NO6S
CategorySphingolipids [SP]
Main ClassOther Sphingolipids [SP00]
Sub Class-
PubChem CID-
InChIKeySIBVETDUXFZAJV-IOWSJCHKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C33H65NO6S/c1-28(2)23-19-15-11-7-5-6-8-13-17-21-25-31(35)30(27-41(38,39)40)34-33(37)32(36)26-22-18-14-10-9-12-16-20-24-29(3)4/h28-31,35H,5-27H2,1-4H3,(H,34,37)(H,38,39,40)/t30-,31+/m0/s1
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SMILES
C([C@]([H])(NC(=O)C(=O)CCCCCCCCCCC(C)C)[C@]([H])(O)CCCCCCCCCCCCC(C)C)S(=O)(=O)O
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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 Atoms41Rings0Aromatic Rings0Rotatable Bonds29
 van der Waals
Molecular Volume
656.43Topological Polar
Surface Area
120.77Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
7
 logP10.29Molar
Refractivity
172.03