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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:49:23 UTC

Update Date

2021-09-26 23:03:28 UTC

HMDB ID

HMDB0251464

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Diphosphopyridine

Description

Diphosphopyridine belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. In humans, diphosphopyridine is involved in the disulfiram action pathway. Diphosphopyridine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on Diphosphopyridine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Diphosphopyridine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Diphosphopyridine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652309112110492D          

 14 14  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.5855    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251464

> <DATABASE_NAME>
hmdb

> <SMILES>
OP(O)(=O)OP(O)(=O)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H7NO6P2/c7-13(8,12-14(9,10)11)5-3-1-2-4-6-5/h1-4H,(H,7,8)(H2,9,10,11)

> <INCHI_KEY>
YITZDUMTVMSXAT-UHFFFAOYSA-N

> <FORMULA>
C5H7NO6P2

> <MOLECULAR_WEIGHT>
239.06

> <EXACT_MASS>
238.974860945

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
17.614623621389757

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[hydroxy(pyridin-2-yl)phosphoryl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
-1.6602847016177524

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2286277167436186

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1583961779148484

> <JCHEM_PKA_STRONGEST_BASIC>
2.506791494591292

> <JCHEM_POLAR_SURFACE_AREA>
116.95000000000002

> <JCHEM_REFRACTIVITY>
46.2759

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[hydroxy(pyridin-2-yl)phosphoryl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  P   UNK     0       1.334   3.850   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0       2.874   3.850   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -0.206   3.850   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.334   5.390   0.000  0.00  0.00           O+0
HETATM   11  P   UNK     0       0.000   6.160   0.000  0.00  0.00           P+0
HETATM   12  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.770   7.494   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -0.770   4.826   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
{[hydroxy(pyridin-2-yl)phosphoryl]oxy}phosphonate	HMDB

Chemical Formula

C₅H₇NO₆P₂

Average Molecular Weight

239.06

Monoisotopic Molecular Weight

238.974860945

IUPAC Name

{[hydroxy(pyridin-2-yl)phosphoryl]oxy}phosphonic acid

Traditional Name

[hydroxy(pyridin-2-yl)phosphoryl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

OP(O)(=O)OP(O)(=O)C1=CC=CC=N1

InChI Identifier

InChI=1S/C5H7NO6P2/c7-13(8,12-14(9,10)11)5-3-1-2-4-6-5/h1-4H,(H,7,8)(H2,9,10,11)

InChI Key

YITZDUMTVMSXAT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Not Available

Direct Parent

Pyridines and derivatives

Alternative Parents

Substituents

Pyridine
Organic phosphoric acid derivative
Heteroaromatic compound
Organophosphonic acid derivative
Organophosphonic acid
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organophosphorus compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.31	ALOGPS
logP	-1.7	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	1.16	ChemAxon
pKa (Strongest Basic)	2.51	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	116.95 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	46.28 m³·mol⁻¹	ChemAxon
Polarizability	17.61 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	121.297	30932474
DeepCCS	[M-H]-	118.692	30932474
DeepCCS	[M-2H]-	154.744	30932474
DeepCCS	[M+Na]+	129.922	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Diphosphopyridine	OP(O)(=O)OP(O)(=O)C1=CC=CC=N1	3031.3	Standard polar	33892256
Diphosphopyridine	OP(O)(=O)OP(O)(=O)C1=CC=CC=N1	1905.3	Standard non polar	33892256
Diphosphopyridine	OP(O)(=O)OP(O)(=O)C1=CC=CC=N1	2081.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Diphosphopyridine,1TMS,isomer #1	C[Si](C)(C)OP(=O)(O)OP(=O)(O)C1=CC=CC=N1	2044.1	Semi standard non polar	33892256
Diphosphopyridine,1TMS,isomer #1	C[Si](C)(C)OP(=O)(O)OP(=O)(O)C1=CC=CC=N1	2034.0	Standard non polar	33892256
Diphosphopyridine,1TMS,isomer #1	C[Si](C)(C)OP(=O)(O)OP(=O)(O)C1=CC=CC=N1	2556.3	Standard polar	33892256
Diphosphopyridine,1TMS,isomer #2	C[Si](C)(C)OP(=O)(OP(=O)(O)O)C1=CC=CC=N1	2045.0	Semi standard non polar	33892256
Diphosphopyridine,1TMS,isomer #2	C[Si](C)(C)OP(=O)(OP(=O)(O)O)C1=CC=CC=N1	2045.3	Standard non polar	33892256
Diphosphopyridine,1TMS,isomer #2	C[Si](C)(C)OP(=O)(OP(=O)(O)O)C1=CC=CC=N1	2656.9	Standard polar	33892256
Diphosphopyridine,2TMS,isomer #1	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)C1=CC=CC=N1	2048.1	Semi standard non polar	33892256
Diphosphopyridine,2TMS,isomer #1	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)C1=CC=CC=N1	2113.9	Standard non polar	33892256
Diphosphopyridine,2TMS,isomer #1	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)C1=CC=CC=N1	2194.4	Standard polar	33892256
Diphosphopyridine,2TMS,isomer #2	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)C1=CC=CC=N1	2027.1	Semi standard non polar	33892256
Diphosphopyridine,2TMS,isomer #2	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)C1=CC=CC=N1	2095.2	Standard non polar	33892256
Diphosphopyridine,2TMS,isomer #2	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)C1=CC=CC=N1	2304.9	Standard polar	33892256
Diphosphopyridine,3TMS,isomer #1	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)C1=CC=CC=N1	2047.0	Semi standard non polar	33892256
Diphosphopyridine,3TMS,isomer #1	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)C1=CC=CC=N1	2138.1	Standard non polar	33892256
Diphosphopyridine,3TMS,isomer #1	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)C1=CC=CC=N1	2088.4	Standard polar	33892256
Diphosphopyridine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)C1=CC=CC=N1	2287.0	Semi standard non polar	33892256
Diphosphopyridine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)C1=CC=CC=N1	2281.0	Standard non polar	33892256
Diphosphopyridine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)C1=CC=CC=N1	2697.9	Standard polar	33892256
Diphosphopyridine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(OP(=O)(O)O)C1=CC=CC=N1	2286.4	Semi standard non polar	33892256
Diphosphopyridine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(OP(=O)(O)O)C1=CC=CC=N1	2272.6	Standard non polar	33892256
Diphosphopyridine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(OP(=O)(O)O)C1=CC=CC=N1	2802.6	Standard polar	33892256
Diphosphopyridine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)C1=CC=CC=N1	2488.8	Semi standard non polar	33892256
Diphosphopyridine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)C1=CC=CC=N1	2481.7	Standard non polar	33892256
Diphosphopyridine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)C1=CC=CC=N1	2459.1	Standard polar	33892256
Diphosphopyridine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)C1=CC=CC=N1	2462.3	Semi standard non polar	33892256
Diphosphopyridine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)C1=CC=CC=N1	2487.5	Standard non polar	33892256
Diphosphopyridine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)C1=CC=CC=N1	2543.1	Standard polar	33892256
Diphosphopyridine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)C1=CC=CC=N1	2662.3	Semi standard non polar	33892256
Diphosphopyridine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)C1=CC=CC=N1	2619.1	Standard non polar	33892256
Diphosphopyridine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)C1=CC=CC=N1	2437.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Diphosphopyridine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0007-7920000000-09c91f1b2606dce25989	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diphosphopyridine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphosphopyridine 10V, Positive-QTOF	splash10-000i-0090000000-72ee6f1d2376e8b64d32	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphosphopyridine 20V, Positive-QTOF	splash10-03di-0920000000-c4797199957ccf1c06b2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphosphopyridine 40V, Positive-QTOF	splash10-0059-9500000000-f06bfaaba3fb977f6016	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphosphopyridine 10V, Negative-QTOF	splash10-000i-0090000000-8982f027db07e95acfcc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphosphopyridine 20V, Negative-QTOF	splash10-004i-9000000000-f9958aaf58a464c1878f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphosphopyridine 40V, Negative-QTOF	splash10-004i-9000000000-97ed40bf63ce5b50b817	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

65792703

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54510520

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Diphosphopyridine (HMDB0251464)

MOL for HMDB0251464 (Diphosphopyridine)

3D MOL for HMDB0251464 (Diphosphopyridine)

3D SDF for HMDB0251464 (Diphosphopyridine)

3D-SDF for HMDB0251464 (Diphosphopyridine)

PDB for HMDB0251464 (Diphosphopyridine)

3D PDB for HMDB0251464 (Diphosphopyridine)

SMILES for HMDB0251464 (Diphosphopyridine)

INCHI for HMDB0251464 (Diphosphopyridine)

Structure for HMDB0251464 (Diphosphopyridine)

3D Structure for HMDB0251464 (Diphosphopyridine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra