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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 07:43:57 UTC

Update Date

2021-09-24 07:43:57 UTC

HMDB ID

HMDB0304168

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-amino-2-methyl-5-diphosphomethylpyrimidine

Description

2-methyl-4-amino-5-hydroxymethylpyrimidine diphosphate, also known as hmp-pp or 4-amino-5-hydroxymethyl-2-methylpyrimidine-pp, is a member of the class of compounds known as organic pyrophosphates. Organic pyrophosphates are organic compounds containing the pyrophosphate oxoanion, with the structure OP([O-])(=O)OP(O)([O-])=O. 2-methyl-4-amino-5-hydroxymethylpyrimidine diphosphate is soluble (in water) and a moderately acidic compound (based on its pKa). 2-methyl-4-amino-5-hydroxymethylpyrimidine diphosphate can be found in a number of food items such as purple laver, japanese pumpkin, parsnip, and cloves, which makes 2-methyl-4-amino-5-hydroxymethylpyrimidine diphosphate a potential biomarker for the consumption of these food products. 2-methyl-4-amino-5-hydroxymethylpyrimidine diphosphate may be a unique E.coli metabolite.

Structure

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


  Mrv0541 01211515292D          

 18 18  0  0  0  0            999 V2000
    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 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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3020    5.2520    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1270    3.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 P   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
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
 15  3  1  0  0  0  0
 17 10  1  0  0  0  0
 17 11  1  0  0  0  0
 17 12  2  0  0  0  0
 17 16  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  2  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  0  0  0  0
M  CHG  3  10  -1  11  -1  13  -1
M  END
> <DATABASE_ID>
HMDB0304168

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NC=C(COP([O-])(=O)OP([O-])([O-])=O)C(=N)N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H11N3O7P2/c1-4-8-2-5(6(7)9-4)3-15-18(13,14)16-17(10,11)12/h2H,3H2,1H3,(H,13,14)(H2,7,8,9)(H2,10,11,12)/p-3

> <INCHI_KEY>
AGQJQCFEPUVXNK-UHFFFAOYSA-K

> <FORMULA>
C6H8N3O7P2

> <MOLECULAR_WEIGHT>
296.093

> <EXACT_MASS>
295.985394345

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
22.61241684386724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl phosphonato]oxy}phosphonate

> <ALOGPS_LOGP>
-0.34

> <JCHEM_LOGP>
-2.8144504901536602

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.9489004794550797

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7379385479278766

> <JCHEM_PKA_STRONGEST_BASIC>
12.188389108509732

> <JCHEM_POLAR_SURFACE_AREA>
170.01999999999998

> <JCHEM_REFRACTIVITY>
66.33420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(4-imino-2-methyl-3H-pyrimidin-5-yl)methyl phosphonato]oxyphosphonate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 21-JAN-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JAN-15         0                                  
HETATM    1  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -1.334   2.310   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O-1
HETATM   11  O   UNK     0      -0.564   9.804   0.000  0.00  0.00           O-1
HETATM   12  O   UNK     0      -2.104   7.136   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.540   6.160   0.000  0.00  0.00           O-1
HETATM   14  O   UNK     0      -1.540   6.160   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.000   7.700   0.000  0.00  0.00           O+0
HETATM   17  P   UNK     0      -1.334   8.470   0.000  0.00  0.00           P+0
HETATM   18  P   UNK     0       0.000   6.160   0.000  0.00  0.00           P+0
CONECT    1    4                                                            
CONECT    2    5    8                                                       
CONECT    3    5   15                                                       
CONECT    4    1    8    9                                                  
CONECT    5    2    3    6                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6                                                            
CONECT    8    2    4                                                       
CONECT    9    4    6                                                       
CONECT   10   17                                                            
CONECT   11   17                                                            
CONECT   12   17                                                            
CONECT   13   18                                                            
CONECT   14   18                                                            
CONECT   15    3   18                                                       
CONECT   16   17   18                                                       
CONECT   17   10   11   12   16                                             
CONECT   18   13   14   15   16                                             
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0304168
HETATM    1  C1  UNL     1      -4.180   1.389   0.462  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.915   0.627   0.388  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.816   1.092   0.994  1.00  0.00           N  
HETATM    4  C3  UNL     1      -0.636   0.443   0.961  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.586  -0.740   0.269  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.601  -1.566   0.158  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.765  -1.158   0.707  1.00  0.00           O  
HETATM    8  P1  UNL     1       2.455   0.237   0.135  1.00  0.00           P  
HETATM    9  O2  UNL     1       2.934   1.079   1.294  1.00  0.00           O  
HETATM   10  O3  UNL     1       1.450   1.106  -0.925  1.00  0.00           O1-
HETATM   11  O4  UNL     1       3.865  -0.124  -0.779  1.00  0.00           O  
HETATM   12  P2  UNL     1       5.177   0.788  -0.240  1.00  0.00           P  
HETATM   13  O5  UNL     1       6.445   0.410  -0.926  1.00  0.00           O  
HETATM   14  O6  UNL     1       4.937   2.441  -0.419  1.00  0.00           O1-
HETATM   15  O7  UNL     1       5.382   0.414   1.418  1.00  0.00           O1-
HETATM   16  C6  UNL     1      -1.735  -1.217  -0.359  1.00  0.00           C  
HETATM   17  N2  UNL     1      -1.725  -2.335  -1.022  1.00  0.00           N  
HETATM   18  N3  UNL     1      -2.875  -0.528  -0.289  1.00  0.00           N  
HETATM   19  H1  UNL     1      -4.847   0.835   1.149  1.00  0.00           H  
HETATM   20  H2  UNL     1      -4.649   1.559  -0.532  1.00  0.00           H  
HETATM   21  H3  UNL     1      -4.024   2.398   0.903  1.00  0.00           H  
HETATM   22  H4  UNL     1       0.246   0.848   1.483  1.00  0.00           H  
HETATM   23  H5  UNL     1       0.728  -1.854  -0.933  1.00  0.00           H  
HETATM   24  H6  UNL     1       0.335  -2.554   0.649  1.00  0.00           H  
HETATM   25  H7  UNL     1      -2.572  -2.707  -1.498  1.00  0.00           H  
HETATM   26  H8  UNL     1      -3.758  -0.886  -0.767  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    3   18
CONECT    3    4
CONECT    4    5    5   22
CONECT    5    6   16
CONECT    6    7   23   24
CONECT    7    8
CONECT    8    9    9   10   11
CONECT   11   12
CONECT   12   13   13   14   15
CONECT   16   17   17   18
CONECT   17   25
CONECT   18   26
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Amino-2-methyl-5-(diphosphooxymethyl)pyrimidine	ChEBI
4-Amino-2-methyl-5-diphosphonatooxymethylpyrimidine trianion	ChEBI
4-amino-2-Methyl-5-(diphosphonooxymethyl)pyrimidine	ChEBI

Chemical Formula

C₆H₈N₃O₇P₂

Average Molecular Weight

296.093

Monoisotopic Molecular Weight

295.985394345

IUPAC Name

{[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl phosphonato]oxy}phosphonate

Traditional Name

[(4-imino-2-methyl-3H-pyrimidin-5-yl)methyl phosphonato]oxyphosphonate

CAS Registry Number

Not Available

SMILES

CC1=NC=C(COP([O-])(=O)OP([O-])([O-])=O)C(=N)N1

InChI Identifier

InChI=1S/C6H11N3O7P2/c1-4-8-2-5(6(7)9-4)3-15-18(13,14)16-17(10,11)12/h2H,3H2,1H3,(H,13,14)(H2,7,8,9)(H2,10,11,12)/p-3

InChI Key

AGQJQCFEPUVXNK-UHFFFAOYSA-K

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organic pyrophosphates. These are organic compounds containing the pyrophosphate oxoanion, with the structure OP([O-])(=O)OP(O)([O-])=O.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organic oxoanionic compounds

Sub Class

Organic pyrophosphates

Direct Parent

Organic pyrophosphates

Alternative Parents

Substituents

Organic pyrophosphate
Aminopyrimidine
Organic phosphoric acid derivative
Phosphoric acid ester
Pyrimidine
Alkyl phosphate
Imidolactam
Heteroaromatic compound
Azacycle
Organoheterocyclic compound
Amine
Primary amine
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Organic anion
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

organophosphate oxoanion (CHEBI:57841 )
a small molecule (AMINO-HYDROXYMETHYL-METHYLPYRIMIDINE-PP )

Ontology

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	-0.34	ALOGPS
logP	-2.8	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	1.74	ChemAxon
pKa (Strongest Basic)	12.19	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	170.02 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	66.33 m³·mol⁻¹	ChemAxon
Polarizability	22.61 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
AllCCS	[M+H]+	160.926	32859911
AllCCS	[M+H-H2O]+	157.524	32859911
AllCCS	[M+Na]+	164.986	32859911
AllCCS	[M+NH4]+	164.08	32859911
AllCCS	[M-H]-	150.099	32859911
AllCCS	[M+Na-2H]-	150.024	32859911
AllCCS	[M+HCOO]-	150.037	32859911
DeepCCS	[M+H]+	147.233	30932474
DeepCCS	[M-H]-	143.971	30932474
DeepCCS	[M-2H]-	179.054	30932474
DeepCCS	[M+Na]+	155.222	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-amino-2-methyl-5-diphosphomethylpyrimidine,1TMS,isomer #1	CC1=NC=C(COP(=O)([O-])OP(=O)([O-])[O-])C(=N[Si](C)(C)C)[NH]1	2130.7	Semi standard non polar	33892256
4-amino-2-methyl-5-diphosphomethylpyrimidine,1TMS,isomer #1	CC1=NC=C(COP(=O)([O-])OP(=O)([O-])[O-])C(=N[Si](C)(C)C)[NH]1	2246.1	Standard non polar	33892256
4-amino-2-methyl-5-diphosphomethylpyrimidine,1TMS,isomer #1	CC1=NC=C(COP(=O)([O-])OP(=O)([O-])[O-])C(=N[Si](C)(C)C)[NH]1	3323.1	Standard polar	33892256
4-amino-2-methyl-5-diphosphomethylpyrimidine,1TMS,isomer #2	CC1=NC=C(COP(=O)([O-])OP(=O)([O-])[O-])C(=N)N1[Si](C)(C)C	2305.4	Semi standard non polar	33892256
4-amino-2-methyl-5-diphosphomethylpyrimidine,1TMS,isomer #2	CC1=NC=C(COP(=O)([O-])OP(=O)([O-])[O-])C(=N)N1[Si](C)(C)C	2283.1	Standard non polar	33892256
4-amino-2-methyl-5-diphosphomethylpyrimidine,1TMS,isomer #2	CC1=NC=C(COP(=O)([O-])OP(=O)([O-])[O-])C(=N)N1[Si](C)(C)C	3423.9	Standard polar	33892256
4-amino-2-methyl-5-diphosphomethylpyrimidine,2TMS,isomer #1	CC1=NC=C(COP(=O)([O-])OP(=O)([O-])[O-])C(=N[Si](C)(C)C)N1[Si](C)(C)C	2285.5	Semi standard non polar	33892256
4-amino-2-methyl-5-diphosphomethylpyrimidine,2TMS,isomer #1	CC1=NC=C(COP(=O)([O-])OP(=O)([O-])[O-])C(=N[Si](C)(C)C)N1[Si](C)(C)C	2351.9	Standard non polar	33892256
4-amino-2-methyl-5-diphosphomethylpyrimidine,2TMS,isomer #1	CC1=NC=C(COP(=O)([O-])OP(=O)([O-])[O-])C(=N[Si](C)(C)C)N1[Si](C)(C)C	3051.3	Standard polar	33892256
4-amino-2-methyl-5-diphosphomethylpyrimidine,1TBDMS,isomer #1	CC1=NC=C(COP(=O)([O-])OP(=O)([O-])[O-])C(=N[Si](C)(C)C(C)(C)C)[NH]1	2384.8	Semi standard non polar	33892256
4-amino-2-methyl-5-diphosphomethylpyrimidine,1TBDMS,isomer #1	CC1=NC=C(COP(=O)([O-])OP(=O)([O-])[O-])C(=N[Si](C)(C)C(C)(C)C)[NH]1	2406.0	Standard non polar	33892256
4-amino-2-methyl-5-diphosphomethylpyrimidine,1TBDMS,isomer #1	CC1=NC=C(COP(=O)([O-])OP(=O)([O-])[O-])C(=N[Si](C)(C)C(C)(C)C)[NH]1	3347.4	Standard polar	33892256
4-amino-2-methyl-5-diphosphomethylpyrimidine,1TBDMS,isomer #2	CC1=NC=C(COP(=O)([O-])OP(=O)([O-])[O-])C(=N)N1[Si](C)(C)C(C)(C)C	2536.3	Semi standard non polar	33892256
4-amino-2-methyl-5-diphosphomethylpyrimidine,1TBDMS,isomer #2	CC1=NC=C(COP(=O)([O-])OP(=O)([O-])[O-])C(=N)N1[Si](C)(C)C(C)(C)C	2475.5	Standard non polar	33892256
4-amino-2-methyl-5-diphosphomethylpyrimidine,1TBDMS,isomer #2	CC1=NC=C(COP(=O)([O-])OP(=O)([O-])[O-])C(=N)N1[Si](C)(C)C(C)(C)C	3341.7	Standard polar	33892256
4-amino-2-methyl-5-diphosphomethylpyrimidine,2TBDMS,isomer #1	CC1=NC=C(COP(=O)([O-])OP(=O)([O-])[O-])C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	2732.1	Semi standard non polar	33892256
4-amino-2-methyl-5-diphosphomethylpyrimidine,2TBDMS,isomer #1	CC1=NC=C(COP(=O)([O-])OP(=O)([O-])[O-])C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	2708.9	Standard non polar	33892256
4-amino-2-methyl-5-diphosphomethylpyrimidine,2TBDMS,isomer #1	CC1=NC=C(COP(=O)([O-])OP(=O)([O-])[O-])C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3145.8	Standard polar	33892256

Spectra

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB030484

KNApSAcK ID

Not Available

Chemspider ID

24785117

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

57841

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

Not Available

Showing metabocard for 4-amino-2-methyl-5-diphosphomethylpyrimidine (HMDB0304168)

MOL for HMDB0304168 (4-amino-2-methyl-5-diphosphomethylpyrimidine)

3D MOL for HMDB0304168 (4-amino-2-methyl-5-diphosphomethylpyrimidine)

3D SDF for HMDB0304168 (4-amino-2-methyl-5-diphosphomethylpyrimidine)

3D-SDF for HMDB0304168 (4-amino-2-methyl-5-diphosphomethylpyrimidine)

PDB for HMDB0304168 (4-amino-2-methyl-5-diphosphomethylpyrimidine)

3D PDB for HMDB0304168 (4-amino-2-methyl-5-diphosphomethylpyrimidine)

SMILES for HMDB0304168 (4-amino-2-methyl-5-diphosphomethylpyrimidine)

INCHI for HMDB0304168 (4-amino-2-methyl-5-diphosphomethylpyrimidine)

Structure for HMDB0304168 (4-amino-2-methyl-5-diphosphomethylpyrimidine)

3D Structure for HMDB0304168 (4-amino-2-methyl-5-diphosphomethylpyrimidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

NMR Spectra