| Number |
qtl-m2178 |
| Declustering Potential(DP) |
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| Collision Energy(CE) |
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| Observed mass(Da) |
|
| Exact mass(Da) |
|
| Accurate mass error(ppm) |
|
| Molecular formula |
|
| Ionization model |
|
| Ret. Time(min) |
|
| Precursor ions(Q1) |
664.2 |
| Product ions(Q3) |
136.1 |
| Main fragments |
|
| Compound |
beta-Nicotinamide adenine dinucleotide |
| Identification |
putative |
| class |
|
| Organism |
|
| Reference |
|
| CV(%) |
|
| H2 |
|
| ChEBI_ID |
CHEBI:15846 |
| Agricola Citation Links |
|
| ArrayExpress Database Links |
|
| BRAND Names |
|
| Beilstein Registry Numbers |
4120619;; |
| BioModels Database Links |
BIOMD0000000575;;BIOMD0000000572;;BIOMD0000000570;;BIOMD0000000554;;BIOMD0000000503;;BIOMD0000000497;;BIOMD0000000496;;BIOMD0000000281;;BIOMD0000000247;;BIOMD0000000239;;BIOMD0000000232;;BIOMD0000000211;;BIOMD0000000206;;BIOMD0000000177;;BIOMD0000000176;; |
| CAS Registry Numbers |
|
| COMe Database Links |
MOL000026;; |
| ChEBI ID |
|
| ChEBI Name |
NAD(+);; |
| Charge |
+1;; |
| Chinese Abstracts Citation Links |
|
| CiteXplore Citation Links |
|
| Definition |
The oxidised form of nicotinamide adenine dinucleotide found in all living cells. In metabolism, NAD+ is involved in redox reactions, carrying electrons from one reaction to another.;; |
| DrugBank Database Links |
DB01907;; |
| Formulae |
C21H28N7O14P2;; |
| Gmelin Registry Numbers |
544242;; |
| INN |
|
| IUPAC Names |
adenosine 5'-{3-[1-(3-carbamoylpyridinio)-1,4-anhydro-D-ribitol-5-yl] dihydrogen diphosphate};; |
| InChI |
InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14- |
| InChIKey |
BAWFJGJZGIEFAR-NNYOXOHSSA-O;; |
| IntAct Database Links |
EBI-4400568;;EBI-4400506;;EBI-4399811;;EBI-4399802;;EBI-4399792;;EBI-4399769;;EBI-4399746;;EBI-4399737;;EBI-4399725;;EBI-4399702;;EBI-4399019;; |
| IntEnz Database Links |
|
| KEGG COMPOUND Database Links |
|
| KEGG DRUG Database Links |
D00002 |
| KEGG GLYCAN Database Links |
|
| LIPID MAPS class Database Links |
|
| LIPID MAPS instance Database Links |
|
| Last Modified |
25 Feb 2016;; |
| Mass |
664.43332;; |
| MolBase Database Links |
|
| PDBeChem Database Links |
NAJ;; |
| Patent Database Links |
|
| PubChem Database Links |
8145770;; |
| PubMed Central Citation Links |
|
| PubMed Citation Links |
1943056;;19212411;;17709435;;16720381;;16225456;;16140981;;16013451;;15976180;;15946682;;15908215;;15882454;;12130503;; |
| RESID Database Links |
|
| Reactome Database Links |
R-HSA-977348;;R-HSA-888548;;R-HSA-77342;;R-HSA-77331;;R-HSA-77323;;R-HSA-77312;;R-HSA-77303;;R-HSA-77283;;R-HSA-77254;;R-HSA-75889;;R-HSA-73920;;R-HSA-73912;;R-HSA-73794;;R-HSA-71849;;R-HSA-71783;;R-HSA-71723;;R-HSA-71707;;R-HSA-71691;;R-HSA-71401;;R-HSA- |
| Rhea Database Links |
|
| SABIO-RK Database Links |
9994;;9990;;9980;;997;;996;;9949;;9944;;9939;;9937;;9929;;9928;;9923;;9920;;9919;;9902;;9898;;9892;;9891;;9889;;9883;;9881;;9871;;9863;;9860;;9859;;9852;;9833;;9821;;9820;;9814;;9806;;9789;;9744;;9739;;9728;;9689;;9637;;9601;;9595;;9591;;9584;;9567;;9566; |
| SMILES |
NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O;; |
| Secondary ChEBI ID |
CHEBI:29867;;CHEBI:21901;;CHEBI:7422;;CHEBI:13394;; |
| Star |
3;; |
| Synonyms |
beta-Nicotinamide adenine dinucleotide trihydrate;;beta-Nicotinamide adenine dinucleotide;;beta-NAD;;beta-Diphosphopyridine nucleotide;;[adenylate-32-P]-NAD;;[(3S,2R,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl {[(3S,2R,4R,5R)-5-(3-carbamo |
| UM-BBD compID Database Links |
|
| UniProt Database Links |
U3KRF2;;Q9ZZZ1;;Q9ZZZ0;;Q9ZZY4;;Q9ZZY3;;Q9ZZY2;;Q9ZZY1;;Q9ZZY0;;Q9ZZM5;;Q9ZZM4;;Q9ZZM3;;Q9ZZM2;;Q9ZZ65;;Q9ZZ60;;Q9ZZ59;;Q9ZZ58;;Q9ZZ57;;Q9ZZ56;;Q9ZZ54;;Q9ZZ53;;Q9ZZ47;;Q9ZZ46;;Q9ZZ45;;Q9ZZ44;;Q9ZZ43;;Q9ZZ38;;Q9ZYM7;;Q9ZXY4;;Q9ZXY3;;Q9ZXX7;;Q9ZXX6;;Q9ZXX5; |
| ChEBI Image |
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