NP-MRD: Showing NP-Card for NMNH (NP0339926)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-09-12 00:15:27 UTC

Updated at

2024-09-12 00:15:27 UTC

NP-MRD ID

NP0339926

Secondary Accession Numbers

None

Natural Product Identification

Common Name

NMNH

Description

NMNH was first documented in 2023 (PMID: 38327288). Based on a literature review a small amount of articles have been published on NMNH (PMID: 39138383) (PMID: 37693387) (PMID: 37447389) (PMID: 37082214).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05272302472D          

 22 23  0  0  0  0            999 V2000
    2.0367    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486   -1.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130   -2.7523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7980   -3.4197    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829   -4.0871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4654   -2.9348    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1305   -3.9046    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538   -1.9986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991   -0.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    2.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    3.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7 18  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  CHG  2  14  -1  15  -1
M  END
> <DATABASE_ID>
NP0339926

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(=O)C1=CN(C=CC1)C1OC(COP([O-])([O-])=O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C11H17N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1,3-4,7-9,11,14-15H,2,5H2,(H2,12,16)(H2,17,18,19)/p-2

> <INCHI_KEY>
XQHMUSRSLNRVGA-UHFFFAOYNA-L

> <FORMULA>
C11H15N2O8P

> <MOLECULAR_WEIGHT>
334.222

> <EXACT_MASS>
334.057699609

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.286923334762793

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[5-(3-carbamoyl-1,4-dihydropyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

> <JCHEM_LOGP>
-2.4417621465339026

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.251329275030608

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.240880022953498

> <JCHEM_PKA_STRONGEST_BASIC>
-0.23336425863106766

> <JCHEM_POLAR_SURFACE_AREA>
168.44

> <JCHEM_REFRACTIVITY>
70.46679999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0       3.802   2.195   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.802   3.735   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.136   4.505   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.469   3.735   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.469   2.195   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       5.136   1.425   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       5.136  -0.115   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.381  -1.020   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.906  -2.485   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.811  -3.731   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.184  -5.138   0.000  0.00  0.00           O+0
HETATM   12  P   UNK     0       7.090  -6.383   0.000  0.00  0.00           P+0
HETATM   13  O   UNK     0       7.995  -7.629   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       8.335  -5.478   0.000  0.00  0.00           O-1
HETATM   15  O   UNK     0       5.844  -7.289   0.000  0.00  0.00           O-1
HETATM   16  C   UNK     0       4.366  -2.485   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.460  -3.731   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.890  -1.020   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.425  -0.544   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.468   4.505   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       1.134   3.735   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0       2.468   6.045   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8   18                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
CONECT   16    9   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19    7                                                  
CONECT   19   18                                                            
CONECT   20    2   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₁H₁₅N₂O₈P

Average Mass

334.2220 Da

Monoisotopic Mass

334.05770 Da

IUPAC Name

[5-(3-carbamoyl-1,4-dihydropyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

Traditional Name

[5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

CAS Registry Number

Not Available

SMILES

NC(=O)C1=CN(C=CC1)C1OC(COP([O-])([O-])=O)C(O)C1O

InChI Identifier

InChI=1/C11H17N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1,3-4,7-9,11,14-15H,2,5H2,(H2,12,16)(H2,17,18,19)/p-2

InChI Key

XQHMUSRSLNRVGA-UHFFFAOYNA-L

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-2.4	ChemAxon
pKa (Strongest Acidic)	1.24	ChemAxon
pKa (Strongest Basic)	-0.23	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	168.44 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	70.47 m³·mol⁻¹	ChemAxon
Polarizability	29.29 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

National Museum of Natural History

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Aspacio D, Zhang Y, Cui Y, Luu E, King E, Black WB, Perea S, Zhu Q, Wu Y, Luo R, Siegel JB, Li H: Shifting redox reaction equilibria on demand using an orthogonal redox cofactor. Nat Chem Biol. 2024 Aug 13. doi: 10.1038/s41589-024-01702-5. [PubMed:39138383 ]
Santos BF, Miller ME, Miklasevskaja M, McKeown JTA, Redmond NE, Coddington JA, Bird J, Miller SE, Smith A, Brady SG, Buffington ML, Chamorro ML, Dikow T, Gates MW, Goldstein P, Konstantinov A, Kula R, Silverson ND, Solis MA, deWaard SL, Naik S, Nikolova N, Pentinsaari M, Prosser SWJ, Sones JE, Zakharov EV, deWaard JR: Enhancing DNA barcode reference libraries by harvesting terrestrial arthropods at the Smithsonian's National Museum of Natural History. Biodivers Data J. 2023 Apr 24;11:e100904. doi: 10.3897/BDJ.11.e100904. eCollection 2023. [PubMed:38327288 ]
Aspacio D, Zhang Y, Cui Y, King E, Black WB, Perea S, Luu E, Siegel JB, Li H: Shifting Redox Reaction Equilibria on Demand Using an Orthogonal Redox Cofactor. bioRxiv [Preprint]. 2023 Aug 30:2023.08.29.555398. doi: 10.1101/2023.08.29.555398. [PubMed:37693387 ]
Dhuguru J, Dellinger RW, Migaud ME: Defining NAD(P)(H) Catabolism. Nutrients. 2023 Jul 7;15(13):3064. doi: 10.3390/nu15133064. [PubMed:37447389 ]
Liu Y, Gong JS, Marshall G, Su C, Hall M, Li H, Xu GQ, Shi JS, Xu ZH: Protein engineering of NADH pyrophosphatase for efficient biocatalytic production of reduced nicotinamide mononucleotide. Front Bioeng Biotechnol. 2023 Apr 4;11:1159965. doi: 10.3389/fbioe.2023.1159965. eCollection 2023. [PubMed:37082214 ]

Showing NP-Card for NMNH (NP0339926)

MOL for NP0339926 (NMNH)

3D MOL for NP0339926 (NMNH)

3D SDF for NP0339926 (NMNH)

3D-SDF for NP0339926 (NMNH)

PDB for NP0339926 (NMNH)

3D PDB for NP0339926 (NMNH)

SMILES for NP0339926 (NMNH)

INCHI for NP0339926 (NMNH)

Structure for NP0339926 (NMNH)

3D Structure for NP0339926 (NMNH)