Structure Database (LMSD)

Common Name
(2S,3R,4E,8E)-3-Hydroxy-2-[methyl(stearoyl)amino]-4,8-octadecadien-1-yl hydrogen sulfate
Systematic Name
(2S,3R,4E,8E)-3-Hydroxy-2-[methyl(stearoyl)amino]-4,8-octadecadien-1-yl hydrogen sulfate
Synonyms
LM ID
LMSP00000025
Status
Active
Exact Mass
Calculate m/z
657.500211
Formula


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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
RIMXVCHDYMWUNB-WLRZNKQFSA-N
InChi (Click to copy)
InChI=1S/C37H71NO6S/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-37(40)38(3)35(34-44-45(41,42)43)36(39)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h22,24,30,32,35-36,39H,4-21,23,25-29,31,33-34H2,1-3H3,(H,41,42,43)/b24-22+,32-30+/t35-,36-/m1/s1
SMILES (Click to copy)
C(OS(O)(=O)=O)[C@@]([H])(N(C)C(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)/C=C/CC/C=C/CCCCCCCCC

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
unidentified (#32644)
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 45
Rings 0
Aromatic Rings 0
Rotatable Bonds 33
Van der Waals Molecular Volume 722.99
Topological Polar Surface Area 104.14
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 12.40
Molar Refractivity 191.16

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Created at
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Updated at
21st Jul 2021