CHEBI:60095 - S881

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ChEBI Name S881 ChEBI ID CHEBI:60095 Definition Anionic form of a sulfated menaquinone-type compound arising from deprotonation of the sulfate OH; a metabolite from Mycobacterium tuberculosis lipid extracts. Stars This entity has been manually annotated by the ChEBI Team. Submitter R. Stephan Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C55H79O6S Net Charge -1 Average Mass 868.27700 Monoisotopic Mass 867.56029 InChI InChI=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 InChIKey XRERNRFGEDFLDC-ZPVGBEQKSA-M SMILES C[C@@H](CCC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O)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 ChEBI Ontology Outgoing 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 Citation Type Source 18928249 PubMed citation SUBMITTER Last Modified 24 August 2010