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CHEBI:60095 - S881

ChEBI IDCHEBI:60095
ChEBI NameS881
Stars
DefinitionAnionic form of a sulfated menaquinone-type compound arising from deprotonation of the sulfate OH; a metabolite from Mycobacterium tuberculosis lipid extracts.
Last Modified24 August 2010
SubmitterR. Stephan
DownloadsMolfile
FormulaC55H79O6S
Net Charge-1
Average Mass868.298
Monoisotopic Mass867.56028
SMILESCC1=C(C/C=C(\C)CCC[C@H](C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)OS(=O)(=O)[O-])C(=O)c2ccccc2C1=O
InChIInChI=1S/C55H80O6S/c1-41(23-14-24-43(3)27-16-28-45(5)31-18-32-47(7)35-20-36-49(9)61-62(58,59)60)21-13-22-42(2)25-15-26-44(4)29-17-30-46(6)33-19-34-48(8)39-40-51-50(10)54(56)52-37-11-12-38-53(52)55(51)57/h11-12,21,24-25,28-29,32,36-39,46H,13-20,22-23,26-27,30-31,33-35,40H2,1-10H3,(H,58,59,60)/p-1/b41-21+,42-25+,43-24+,44-29+,45-28+,47-32+,48-39+,49-36+/t46-/m1/s1
InChIKeyXRERNRFGEDFLDC-ZPVGBEQKSA-M
ChEBI Ontology
Outgoing Relation(s)
S881 (CHEBI:60095) is a organosulfate oxoanion (CHEBI:58958)
IUPAC Name 
(2E,6E,10E,14E,18E,22E,26E,30S,34E)-6,10,14,18,22,26,30,34-octamethyl-36-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)hexatriaconta-2,6,10,14,18,22,26,34-octaen-2-yl sulfate
Citations