Structure database (LMSD)

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LM IDLMSP00000025
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-
Exact Mass
657.5002 (neutral)    Calculate m/z:
FormulaC37H71NO6S
CategorySphingolipids [SP]
Main ClassOther Sphingolipids [SP00]
Sub Class-
PubChem CID-
InChIKeyRIMXVCHDYMWUNB-WLRZNKQFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C37H71NO6S/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-37(40)38(3)3
5(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
SMILESC(OS(O)(=O)=O)[C@@]([H])(N(C)C(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)/C=C/CC/C=C/CCCC
CCCCC
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 Atoms45Rings0Aromatic Rings0Rotatable Bonds33
 van der Waals
Molecular Volume
722.99Topological Polar
Surface Area
104.14Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
7
 logP12.40Molar
Refractivity
191.16