Structure Database (LMSD)

Common Name
Sulfobacin SL3
Systematic Name
(2R,3R)-3-Hydroxy-15-methyl-2-[(2-oxo-13-methyltetradecanoyl)amino]-1-hexadecanesulfonic acid
Synonyms
  • Sulfobacin SL3
LM ID
LMSP00000021
Status
Active
Exact Mass
Calculate m/z
603.453261
Formula


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MDLMOL SDF CSV TSV
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Main

Classification

String Representations

InChiKey (Click to copy)
SIBVETDUXFZAJV-IOWSJCHKSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
C([C@]([H])(NC(=O)C(=O)CCCCCCCCCCC(C)C)[C@]([H])(O)CCCCCCCCCCCCC(C)C)S(=O)(=O)O

References

Reference
Sulfonolipids 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

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Odoribacter splanchnicus DSM 20712 (#709991)
Bacteroidia (#200643)
Sulfonolipids as novel metabolite markers of Alistipes and Odoribacter affected by high-fat diets.,
Sci Rep, 2017
Pubmed ID: 28887494

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 0
Aromatic Rings 0
Rotatable Bonds 29
Van der Waals Molecular Volume 656.43
Topological Polar Surface Area 120.77
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 10.29
Molar Refractivity 172.03

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Created at
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Updated at
21st Jul 2021