Structure database (LMSD)

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LM IDLMSP00000022
Common NameFlavocristamide A
Systematic Name(2R,3R,4E)-3-Hydroxy-2-([(3R)-3-hydroxy-15-methylhexadecanoyl]amino))-15-
methyl-4-hexadecene-1-sulfonic acid
SynonymsFlavocristamide A
Exact Mass
617.4689 (neutral)    Calculate m/z:
FormulaC34H67NO6S
CategorySphingolipids [SP]
Main ClassOther Sphingolipids [SP00]
Sub Class-
PubChem CID-
InChIKeyYPDRPLLLEHXCJA-JDSDXVMKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C34H67NO6S/c1-29(2)23-19-15-11-7-5-9-13-17-21-25-31(36)27-34(38)35-32(2
8-42(39,40)41)33(37)26-22-18-14-10-6-8-12-16-20-24-30(3)4/h22,26,29-33,36-37H,5-
21,23-25,27-28H2,1-4H3,(H,35,38)(H,39,40,41)/b26-22+/t31-,32-,33+/m0/s1
SMILESC([C@]([H])(NC(=O)C[C@@H](O)CCCCCCCCCCCC(C)C)[C@]([H])(O)/C=C/CCCCCCCCCC(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 Atoms42Rings0Aromatic Rings0Rotatable Bonds29
 van der Waals
Molecular Volume
673.73Topological Polar
Surface Area
123.93Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
7
 logP10.54Molar
Refractivity
178.07