Record Information |
---|
Version | 1.0 |
---|
Creation Date | 2016-05-27 01:41:48 UTC |
---|
Update Date | 2016-11-09 01:22:32 UTC |
---|
Accession Number | CHEM041779 |
---|
Identification |
---|
Common Name | (S)-NADHX |
---|
Class | Small Molecule |
---|
Description | A tetrahydronicotinamide adenine dinucleotide obtained by formal stereo- and regioselective hydration across the 5,6-double bond in the nicotinyl ring of NADH, with the hydroxy group located at position 6, having (S)-configuration. |
---|
Contaminant Sources | |
---|
Contaminant Type | Not Available |
---|
Chemical Structure | |
---|
Synonyms | Value | Source |
---|
(6S)-6beta-Hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide | ChEBI | 6beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide | ChEBI | BETA-6-HYDROXY-1,4,5,6-tetrhydronicotinamide adenine dinucleotide | ChEBI | (6S)-6b-Hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide | Generator | (6S)-6β-hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide | Generator | 6b-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide | Generator | 6β-hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide | Generator | b-6-HYDROXY-1,4,5,6-tetrhydronicotinamide adenine dinucleotide | Generator | β-6-hydroxy-1,4,5,6-tetrhydronicotinamide adenine dinucleotide | Generator | (S)-NADH-hydrate | KEGG | (S)-NADHX | KEGG | (6S)-6-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide | KEGG | (S)-NADH-hydric acid | Generator | (6S)-6b-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide | Generator | (6S)-6Β-hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide | Generator | (6S)-6-b-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide | Generator | (6S)-6-Β-hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide | Generator | Monohydroxytetrahydronicotinamide adenine dinucleotide | HMDB | NADHX | HMDB |
|
---|
Chemical Formula | C21H31N7O15P2 |
---|
Average Molecular Mass | 683.456 g/mol |
---|
Monoisotopic Mass | 683.135 g/mol |
---|
CAS Registry Number | Not Available |
---|
IUPAC Name | [({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,4R,5R)-5-[(2S)-5-carbamoyl-2-hydroxy-1,2,3,4-tetrahydropyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid |
---|
Traditional Name | (S)-nadhx |
---|
SMILES | [H][C@]1(COP(O)(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]([H])(N3C=C(CC[C@]3([H])O)C(O)=N)[C@]([H])(O)[C@]2([H])O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O |
---|
InChI Identifier | InChI=1S/C21H31N7O15P2/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(33)14(31)10(42-21)5-40-45(37,38)43-44(35,36)39-4-9-13(30)15(32)20(41-9)27-3-8(18(23)34)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-33H,1-2,4-5H2,(H2,23,34)(H,35,36)(H,37,38)(H2,22,24,25)/t9-,10-,11+,13-,14-,15-,16-,20-,21-/m1/s1 |
---|
InChI Key | IDBZKGQRLBFUFQ-VPHRTNKSSA-N |
---|
Chemical Taxonomy |
---|
Description | belongs to the class of organic compounds known as purine nucleotide sugars. These are purine nucleotides bound to a saccharide derivative through the terminal phosphate group. |
---|
Kingdom | Organic compounds |
---|
Super Class | Nucleosides, nucleotides, and analogues |
---|
Class | Purine nucleotides |
---|
Sub Class | Purine nucleotide sugars |
---|
Direct Parent | Purine nucleotide sugars |
---|
Alternative Parents | |
---|
Substituents | - Purine nucleotide sugar
- Purine ribonucleoside diphosphate
- Purine ribonucleoside monophosphate
- Nicotinamide-nucleotide
- Pentose phosphate
- Pentose-5-phosphate
- Glycosyl compound
- N-glycosyl compound
- 6-aminopurine
- Monosaccharide phosphate
- Organic pyrophosphate
- Imidazopyrimidine
- Purine
- Aminopyrimidine
- Monoalkyl phosphate
- Tetrahydropyridine
- Imidolactam
- Alkyl phosphate
- Hydropyridine
- Pyrimidine
- Monosaccharide
- N-substituted imidazole
- Organic phosphoric acid derivative
- Phosphoric acid ester
- Azole
- Vinylogous amide
- Tetrahydrofuran
- Imidazole
- Heteroaromatic compound
- Primary carboxylic acid amide
- Carboxamide group
- Secondary alcohol
- Amino acid or derivatives
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Azacycle
- Alkanolamine
- Organonitrogen compound
- Organooxygen compound
- Organic nitrogen compound
- Carbonyl group
- Organic oxygen compound
- Organopnictogen compound
- Alcohol
- Primary amine
- Amine
- Organic oxide
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | |
---|
Biological Properties |
---|
Status | Detected and Not Quantified |
---|
Origin | Not Available |
---|
Cellular Locations | Not Available |
---|
Biofluid Locations | Not Available |
---|
Tissue Locations | Not Available |
---|
Pathways | Not Available |
---|
Applications | Not Available |
---|
Biological Roles | Not Available |
---|
Chemical Roles | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Appearance | Not Available |
---|
Experimental Properties | Property | Value |
---|
Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
|
---|
Predicted Properties | |
---|
Spectra |
---|
Spectra | Spectrum Type | Description | Splash Key | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-017m-1211913000-25814eadfd52e71a50a2 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_7) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_8) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_9) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_2_7) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_2_8) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_2_9) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_2_10) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_2_11) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_2_12) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_2_13) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_2_14) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_2_15) - 70eV, Positive | Not Available | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0920104000-1528abc2c0a942f49031 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0900000000-d2229364feb237809db1 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-1900000000-c059fcd5287ebb902662 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0900316000-b56bcca46a39880ba531 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-1900100000-fd7ebe873ef8a790e710 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a7l-3900000000-e65fb28b52244d9bf64b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00lu-0700009000-84c79a506933cd12dcfe | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00lr-0613159000-d52e45cdb114fde72b48 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-0922100000-1592b6a3cfff1659a174 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03e9-0000009000-4a10771d72bd52ae30c5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-057i-6000069000-2683c91f3d01d3ae1e5c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0bvi-6915704000-3bb96fcd514c7f9b7fa8 | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum |
|
---|
Toxicity Profile |
---|
Route of Exposure | Not Available |
---|
Mechanism of Toxicity | Not Available |
---|
Metabolism | Not Available |
---|
Toxicity Values | Not Available |
---|
Lethal Dose | Not Available |
---|
Carcinogenicity (IARC Classification) | Not Available |
---|
Uses/Sources | Not Available |
---|
Minimum Risk Level | Not Available |
---|
Health Effects | Not Available |
---|
Symptoms | Not Available |
---|
Treatment | Not Available |
---|
Concentrations |
---|
| Not Available |
---|
External Links |
---|
DrugBank ID | Not Available |
---|
HMDB ID | HMDB0059644 |
---|
FooDB ID | FDB030173 |
---|
Phenol Explorer ID | Not Available |
---|
KNApSAcK ID | Not Available |
---|
BiGG ID | Not Available |
---|
BioCyc ID | CPD-653 |
---|
METLIN ID | Not Available |
---|
PDB ID | NAX |
---|
Wikipedia Link | Not Available |
---|
Chemspider ID | Not Available |
---|
ChEBI ID | 44236 |
---|
PubChem Compound ID | 440516 |
---|
Kegg Compound ID | C04856 |
---|
YMDB ID | Not Available |
---|
ECMDB ID | ECMDB23170 |
---|
References |
---|
Synthesis Reference | Not Available |
---|
MSDS | Not Available |
---|
General References | |
---|