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CHEBI:44234 - 4-[(1R)-1-hydroxy-2-oxo-3-phosphonooxypropyl]nicotinamide adenine dinucleotide

ChEBI IDCHEBI:44234
ChEBI Name4-[(1R)-1-hydroxy-2-oxo-3-phosphonooxypropyl]nicotinamide adenine dinucleotide
Stars
ASCII Name4-[(1R)-1-hydroxy-2-oxo-3-phosphonooxypropyl]nicotinamide adenine dinucleotide
DefinitionA nicotinamide dinucleotide consisting of NADP zwitterion lacking the 2'-phsopho group and having a (1R)-1-hydroxy-2-oxo-3-phosphonooxypropyl group at position 4 of the nicotinamide fragment.
Last Modified6 February 2018
DownloadsMolfile
FormulaC24H32N7O20P3
Net Charge0
Average Mass831.471
Monoisotopic Mass831.09150
SMILESNC(=O)c1c[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)ccc1[C@@H](O)C(=O)COP(=O)(O)O
InChIInChI=1S/C24H32N7O20P3/c25-20-14-22(28-7-27-20)31(8-29-14)24-19(37)17(35)13(50-24)6-48-54(44,45)51-53(42,43)47-5-12-16(34)18(36)23(49-12)30-2-1-9(10(3-30)21(26)38)15(33)11(32)4-46-52(39,40)41/h1-3,7-8,12-13,15-19,23-24,33-37H,4-6H2,(H7-,25,26,27,28,38,39,40,41,42,43,44,45)/t12-,13-,15-,16-,17-,18-,19-,23-,24-/m1/s1
InChIKeyIVZPTIKSOMOSEU-IATPXFKGSA-N
ChEBI Ontology
Outgoing Relation(s)
4-[(1R)-1-hydroxy-2-oxo-3-phosphonooxypropyl]nicotinamide adenine dinucleotide (CHEBI:44234) has functional parent NADP zwitterion (CHEBI:44409)
4-[(1R)-1-hydroxy-2-oxo-3-phosphonooxypropyl]nicotinamide adenine dinucleotide (CHEBI:44234) is a nicotinamide dinucleotide (CHEBI:37007)
4-[(1R)-1-hydroxy-2-oxo-3-phosphonooxypropyl]nicotinamide adenine dinucleotide (CHEBI:44234) is a secondary α-hydroxy ketone (CHEBI:2468)
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