CHEBI:166697 - Sulfated Dihydromenaquinone-9

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Sulfated Dihydromenaquinone-9
ChEBI ID CHEBI:166697
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C56H82O6S
Net Charge 0
Average Mass 883.330
Monoisotopic Mass 882.58321
InChI InChI=1S/C56H82O6S/c1-42(22-14-24-44(3)26-16-28-46(5)30-18-32-48(7)34-20-36-50(9)41-62-63(59,60)61)21-13-23-43(2)25-15-27-45(4)29-17-31-47(6)33-19-35-49(8)39-40-52-51(10)55(57)53-37-11-12-38-54(53)56(52)58/h11-12,21,24-25,28-29,32,36-39,47H,13-20,22-23,26-27,30-31,33-35,40-41H2,1-10H3,(H,59,60,61)/b42-21+,43-25+,44-24+,45-29+,46-28+,48-32+,49-39+,50-36+
InChIKey YLFBUPJPGZEDIM-HSHHTCJHSA-N
SMILES S(OC\C(=C\CC\C(=C\CC/C(=C/CC/C(=C/CC\C(=C\CC\C(=C\CC\C(=C\CCC(CCC/C(=C/CC1=C(C(=O)C=2C(C1=O)=CC=CC2)C)/C)C)\C)\C)\C)/C)/C)\C)\C)(O)(=O)=O
ChEBI Ontology
Outgoing Sulfated Dihydromenaquinone-9 (CHEBI:166697) is a 1,4-naphthoquinones (CHEBI:132142)
Sulfated Dihydromenaquinone-9 (CHEBI:166697) is a menaquinones (CHEBI:25185)
Sulfated Dihydromenaquinone-9 (CHEBI:166697) is a organosulfonic acid (CHEBI:33551)
Sulfated Dihydromenaquinone-9 (CHEBI:166697) is conjugate base of ω-sulfo-β-dihydromenaquinone-9 (CHEBI:142861)
Incoming ω-sulfo-β-dihydromenaquinone-9 (CHEBI:142861) is conjugate acid of Sulfated Dihydromenaquinone-9 (CHEBI:166697)
IUPAC Name
[(2E,6E,10E,14E,18E,22E,26E,34E)-2,6,10,14,18,22,26,30,34-nonamethyl-36-(3-methyl-1,4-dioxonaphthalen-2-yl)hexatriaconta-2,6,10,14,18,22,26,34-octaenyl] hydrogen sulate
Synonym Source
MK S881 ChEBI
Manual Xref Database
LMPR02010038 LIPID MAPS
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Last Modified
27 February 2024