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CHEBI:62727 - molybdopterin adenine dinucleotide(3−)

Default Structure
ChEBI IDCHEBI:62727
ChEBI Namemolybdopterin adenine dinucleotide(3−)
Stars
ASCII Namemolybdopterin adenine dinucleotide(3-)
DefinitionAn organophosphate oxoanion that is molybdopterin adenine dinucleotide protonated to pH 7.3.
Last Modified5 December 2012
SubmitterGareth Owen
DownloadsMolfile
FormulaC20H23N10O12P2S2
Net Charge-3
Average Mass721.544
Monoisotopic Mass721.04300
SMILES[H][C@@]12Nc3c(nc(N)nc3=O)N[C@]1([H])O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)C([S-])=C2S
InChIInChI=1S/C20H26N10O12P2S2/c21-14-8-16(24-3-23-14)30(4-25-8)19-11(32)10(31)5(41-19)1-38-43(34,35)42-44(36,37)39-2-6-12(45)13(46)7-18(40-6)27-15-9(26-7)17(33)29-20(22)28-15/h3-7,10-11,18-19,26,31-32,45-46H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H4,22,27,28,29,33)/p-3/t5-,6-,7+,10-,11-,18-,19-/m1/s1
InChIKeyXJXFAXLUOKQPAQ-YPRLVJTJSA-K
ChEBI Ontology
Outgoing Relation(s)
molybdopterin adenine dinucleotide(3−) (CHEBI:62727) is a organophosphate oxoanion (CHEBI:58945)
molybdopterin adenine dinucleotide(3−) (CHEBI:62727) is conjugate base of molybdopterin adenine dinucleotide (CHEBI:62728)
Incoming Relation(s)
molybdopterin adenine dinucleotide (CHEBI:62728) is conjugate acid of molybdopterin adenine dinucleotide(3−) (CHEBI:62727)
IUPAC Name 
5'-O-{[({[(5aR,8R,9aR)-2-amino-4-oxo-6-sulfanyl-7-sulfido-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methoxy}phosphinato)oxy]phosphinato}adenosine
Synonyms  Source
adenylated molybdopterin(3−)ChEBI
adenylyl-molybdopterin(3−)ChEBI
MPT-AMP(3−)ChEBI
UniProt Name  Source
adenylyl-molybdopterinUniProt
Manual XrefsDatabases
CPD-8122MetaCyc
Citations