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Record Information |
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| Version |
1.0 |
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| Update Date |
1/22/2018 11:54:54 AM |
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Metabolite ID | PAMDB110174 |
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Identification |
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| Name: |
nicotinate adenine dinucleotide |
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| Description: | Dianion of deamido-NAD+ arising from deprotonation of phosphate and carboxylic acid functions. |
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Structure |
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| Synonyms: | -
Deamino-NAD+
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NaADN
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deamido-NAD+
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deamidonicotinamide adenine dinucleoetide
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deamido-NAD
-
NAAD
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Chemical Formula: |
C21H24N6O15P2
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| Average Molecular Weight: |
662.4 |
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| Monoisotopic Molecular
Weight: |
665.1009622494 |
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| InChI Key: |
SENPVEZBRZQVST-HISDBWNOSA-L |
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| 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)/p-2/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1 |
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| CAS
number: |
6450-77-7 |
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| IUPAC Name: | adenosine 5'-{3-[1-(3-carboxypyridinio)-1,4-anhydro-D-ribitol-5-yl] diphosphate} |
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Traditional IUPAC Name: |
deamido-NAD(+) |
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| SMILES: | C(OP(=O)([O-])OP(=O)([O-])OCC2(C(O)C(C([N+]1(C=CC=C(C([O-])=O)C=1))O2)O))C3(C(O)C(O)C(O3)N5(C=NC4(C(N)=NC=NC=45))) |
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Chemical Taxonomy |
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Taxonomy Description | This compound belongs to the class of chemical entities known as (5'->5')-dinucleotides. These are dinucleotides where the two bases are connected via a (5'->5')-phosphodiester linkage. |
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Kingdom |
Chemical entities |
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| Super Class | Organic compounds |
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Class |
Nucleosides, nucleotides, and analogues |
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| Sub Class | (5'->5')-dinucleotides |
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Direct Parent |
(5'->5')-dinucleotides |
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| Alternative Parents |
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| Substituents |
- (5'->5')-dinucleotide
- Purine nucleotide sugar
- Purine ribonucleoside diphosphate
- Purine ribonucleoside monophosphate
- Nicotinic-acid-nucleotide
- Pyridine nucleotide
- Pentose phosphate
- Pentose-5-phosphate
- Glycosyl compound
- N-glycosyl compound
- 6-aminopurine
- Monosaccharide phosphate
- Organic pyrophosphate
- Purine
- Imidazopyrimidine
- Pyridine carboxylic acid
- Pyridine carboxylic acid or derivatives
- Monoalkyl phosphate
- Aminopyrimidine
- Monosaccharide
- N-substituted imidazole
- Organic phosphoric acid derivative
- Phosphoric acid ester
- Primary aromatic amine
- Imidolactam
- Alkyl phosphate
- Pyrimidine
- Pyridinium
- Pyridine
- Azole
- Oxolane
- Vinylogous amide
- Imidazole
- Heteroaromatic compound
- Amino acid or derivatives
- Secondary alcohol
- Amino acid
- Carboxylic acid
- Carboxylic acid derivative
- Organoheterocyclic compound
- Azacycle
- Oxacycle
- Monocarboxylic acid or derivatives
- Organonitrogen compound
- Organic oxide
- Primary amine
- Organic oxygen compound
- Organooxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organic nitrogen compound
- Alcohol
- Amine
- Organic cation
- Aromatic heteropolycyclic compound
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| Molecular Framework |
Aromatic heteropolycyclic compounds |
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| External Descriptors |
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Physical Properties |
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| State: |
Solid |
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| Charge: | -2 |
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Melting point: |
Not Available |
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| Experimental Properties: |
| Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties |
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Biological Properties |
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| Cellular Locations: |
Not Available |
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| Reactions: | |
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Pathways: |
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Spectra |
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| Spectra: |
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References |
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| References: |
Not Available |
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| Synthesis Reference: |
Not Available |
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| Material Safety Data Sheet (MSDS) |
Not Available |
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Links |
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| External Links: |
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