2-demethylmenaquinol-13 (CHEBI:84553)

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CHEBI:84553 - 2-demethylmenaquinol-13

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ChEBI ID	CHEBI:84553
ChEBI Name	2-demethylmenaquinol-13
Stars
Definition	A 2-demethylmenaquinol whose structure comprises a benzohydroquinone nucleus and a side chain of thirteen isoprenoid units.
Last Modified	28 January 2015
Submitter	Anne Morgat
Downloads	Molfile

Formula	C75H112O2
Net Charge	0
Average Mass	1045.719
Monoisotopic Mass	1044.86623
SMILES	CC(C)=CCC/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/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(O)c2ccccc2c1O
InChI	InChI=1S/C75H112O2/c1-58(2)29-17-30-59(3)31-18-32-60(4)33-19-34-61(5)35-20-36-62(6)37-21-38-63(7)39-22-40-64(8)41-23-42-65(9)43-24-44-66(10)45-25-46-67(11)47-26-48-68(12)49-27-50-69(13)51-28-52-70(14)55-56-71-57-74(76)72-53-15-16-54-73(72)75(71)77/h15-16,29,31,33,35,37,39,41,43,45,47,49,51,53-55,57,76-77H,17-28,30,32,34,36,38,40,42,44,46,48,50,52,56H2,1-14H3/b59-31+,60-33+,61-35+,62-37+,63-39+,64-41+,65-43+,66-45+,67-47+,68-49+,69-51+,70-55+
InChIKey	HPJVTYODWHYFMV-ZNWIKROFSA-N

ChEBI Ontology

Outgoing Relation(s)
	2-demethylmenaquinol-13 (CHEBI:84553) is a 2-demethylmenaquinol (CHEBI:55437)

IUPAC Name
2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E)-3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50-tridecaen-1-yl]naphthalene-1,4-diol

Synonyms	Source
DMKH2-13	MetaCyc
demethylmenaquinol-13	MetaCyc

UniProt Name	Source
2-demethylmenaquinol-13	UniProt

Manual Xrefs	Databases
CPD-12122	MetaCyc

Citations