Nicotinic acid adenine dinucleotide

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Systematic / IUPAC Name: 1-[5-[[[[5-(6-Aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]pyridin-1-ium-3-carboxylic acid

ID: Reference914

Other Names: [1-[5-[[[[5-[(6-Amino-9H-purin-9-yl)]-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphinoyl]oxy-hydroxy-phosphinoyl]oxymethyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]-1H-pyrid-5-yl]-oxido-meth;
Deamidonicotinamide adenine dinucleoetide;
Codehydrogenase I, carboxy deamido analog;
Desamido nad

Formula: C21H27N6O15P2 +

Class: Endogenous Metabolites

Spectral Data

Nicotinic acid adenine dinucleotide mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Elite
No. of Spectral Trees 1
No. of Spectra 171
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods ESI
Analyzers FT
Last Modification 3/27/2015 10:24:24 AM
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Identificators

InChI InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1
InChI Key SENPVEZBRZQVST-HISDBWNOSA-N
Canonical SMILES O=C(O)c1ccc[n+](c1)C2OC(C(O)C2O)COP(=O)(O)OP(=O)(O)OCC5OC(n4cnc3c(ncnc34)N)C(O)C5O
CAS 6450777
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Other Names [1-[5-[[[[5-[(6-Amino-9H-purin-9-yl)]-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphinoyl]oxy-hydroxy-phosphinoyl]oxymethyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]-1H-pyrid-5-yl]-oxido-meth;
Deamidonicotinamide adenine dinucleoetide;
Codehydrogenase I, carboxy deamido analog;
Desamido nad

In Other Databases

ChEBI CHEBI:14105
HMDb HMDB01179
PubChem 165490
ChemSpider 145042