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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:04:04 UTC

Update Date

2021-09-26 23:08:49 UTC

HMDB ID

HMDB0254681

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Metoprine

Description

Metoprine belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it. Metoprine is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Metoprine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Metoprine 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

C2M
  Mrv0541 02231217492D          

 17 18  0  0  0  0            999 V2000
    2.1930   -0.2197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930   -1.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785   -1.4572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640   -1.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640   -0.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785    0.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0496    0.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649   -0.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3794    0.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3794    1.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649    1.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0496    1.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9074   -1.4572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0496   -1.4572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785    1.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0939    1.4303    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0939   -0.2197    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254681

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(C(N)=NC(N)=N1)C1=CC(Cl)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H10Cl2N4/c1-5-9(10(14)17-11(15)16-5)6-2-3-7(12)8(13)4-6/h2-4H,1H3,(H4,14,15,16,17)

> <INCHI_KEY>
VQJHOPSWBGJHQS-UHFFFAOYSA-N

> <FORMULA>
C11H10Cl2N4

> <MOLECULAR_WEIGHT>
269.13

> <EXACT_MASS>
268.028251754

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
26.06889440126064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(3,4-dichlorophenyl)-6-methylpyrimidine-2,4-diamine

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
2.6518119836666667

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.210458919345825

> <JCHEM_PKA_STRONGEST_BASIC>
7.934795664045866

> <JCHEM_POLAR_SURFACE_AREA>
77.82

> <JCHEM_REFRACTIVITY>
71.71990000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
metoprine, methodichlorophen

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: C2M                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0       4.094  -0.410   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       4.094  -1.950   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.760  -2.720   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.426  -1.950   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.426  -0.410   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.760   0.360   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.093   0.360   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.241  -0.410   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.575   0.360   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.575   1.900   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.241   2.670   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.093   1.900   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       5.427  -2.720   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       0.093  -2.720   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       2.760   1.900   0.000  0.00  0.00           C+0
HETATM   16 Cl   UNK     0      -3.909   2.670   0.000  0.00  0.00          Cl+0
HETATM   17 Cl   UNK     0      -3.909  -0.410   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   14                                                  
CONECT    5    4    6    7                                                  
CONECT    6    1    5   15                                                  
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12    7   11                                                       
CONECT   13    2                                                            
CONECT   14    4                                                            
CONECT   15    6                                                            
CONECT   16   10                                                            
CONECT   17    9                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0254681
HETATM    1  C1  UNL     1      -0.516  -0.955   2.146  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.272  -0.458   1.004  1.00  0.00           C  
HETATM    3  N1  UNL     1      -2.615  -0.470   0.907  1.00  0.00           N  
HETATM    4  C3  UNL     1      -3.291   0.002  -0.168  1.00  0.00           C  
HETATM    5  N2  UNL     1      -4.699  -0.074  -0.184  1.00  0.00           N  
HETATM    6  N3  UNL     1      -2.574   0.504  -1.177  1.00  0.00           N  
HETATM    7  C4  UNL     1      -1.230   0.546  -1.141  1.00  0.00           C  
HETATM    8  N4  UNL     1      -0.482   1.075  -2.197  1.00  0.00           N  
HETATM    9  C5  UNL     1      -0.510   0.066  -0.045  1.00  0.00           C  
HETATM   10  C6  UNL     1       0.887   0.086  -0.034  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.626   0.871   0.819  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.010   0.896   0.810  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.699   0.126  -0.062  1.00  0.00           C  
HETATM   14 CL1  UNL     1       5.474   0.148  -0.078  1.00  0.00          CL  
HETATM   15  C10 UNL     1       3.010  -0.680  -0.940  1.00  0.00           C  
HETATM   16 CL2  UNL     1       3.871  -1.679  -2.073  1.00  0.00          CL  
HETATM   17  C11 UNL     1       1.633  -0.681  -0.905  1.00  0.00           C  
HETATM   18  H1  UNL     1      -1.098  -1.804   2.569  1.00  0.00           H  
HETATM   19  H2  UNL     1      -0.452  -0.250   3.015  1.00  0.00           H  
HETATM   20  H3  UNL     1       0.451  -1.424   1.898  1.00  0.00           H  
HETATM   21  H4  UNL     1      -5.142  -0.729  -0.866  1.00  0.00           H  
HETATM   22  H5  UNL     1      -5.259   0.504   0.466  1.00  0.00           H  
HETATM   23  H6  UNL     1      -0.151   2.072  -2.068  1.00  0.00           H  
HETATM   24  H7  UNL     1      -0.201   0.624  -3.088  1.00  0.00           H  
HETATM   25  H8  UNL     1       1.118   1.472   1.504  1.00  0.00           H  
HETATM   26  H9  UNL     1       3.573   1.533   1.504  1.00  0.00           H  
HETATM   27  H10 UNL     1       1.140  -1.321  -1.613  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    3    9
CONECT    3    4
CONECT    4    5    6    6
CONECT    5   21   22
CONECT    6    7
CONECT    7    8    9    9
CONECT    8   23   24
CONECT    9   10
CONECT   10   11   11   17
CONECT   11   12   25
CONECT   12   13   13   26
CONECT   13   14   15
CONECT   15   16   17   17
CONECT   17   27
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,4-diamino-5-(3',4'-Dichlorophenyl)-6-methylpyrimidine	MeSH
Methodichlorophen	MeSH
Methodichlorophen hydrochloride	MeSH
DDMP	MeSH

Chemical Formula

C₁₁H₁₀Cl₂N₄

Average Molecular Weight

269.13

Monoisotopic Molecular Weight

268.028251754

IUPAC Name

5-(3,4-dichlorophenyl)-6-methylpyrimidine-2,4-diamine

Traditional Name

metoprine, methodichlorophen

CAS Registry Number

Not Available

SMILES

CC1=C(C(N)=NC(N)=N1)C1=CC(Cl)=C(Cl)C=C1

InChI Identifier

InChI=1S/C11H10Cl2N4/c1-5-9(10(14)17-11(15)16-5)6-2-3-7(12)8(13)4-6/h2-4H,1H3,(H4,14,15,16,17)

InChI Key

VQJHOPSWBGJHQS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Halobenzenes

Direct Parent

Dichlorobenzenes

Alternative Parents

Substituents

1,2-dichlorobenzene
Aminopyrimidine
Aryl chloride
Aryl halide
Pyrimidine
Imidolactam
Heteroaromatic compound
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Organochloride
Organohalogen compound
Amine
Hydrocarbon derivative
Organopnictogen compound
Primary amine
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

a small molecule (CPD-10891 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	2.87	ALOGPS
logP	2.65	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	17.21	ChemAxon
pKa (Strongest Basic)	7.93	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	77.82 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	71.72 m³·mol⁻¹	ChemAxon
Polarizability	26.07 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	161.808	30932474
DeepCCS	[M-H]-	159.451	30932474
DeepCCS	[M-2H]-	192.337	30932474
DeepCCS	[M+Na]+	167.902	30932474
AllCCS	[M+H]+	157.0	32859911
AllCCS	[M+H-H2O]+	153.2	32859911
AllCCS	[M+NH4]+	160.5	32859911
AllCCS	[M+Na]+	161.6	32859911
AllCCS	[M-H]-	155.4	32859911
AllCCS	[M+Na-2H]-	155.4	32859911
AllCCS	[M+HCOO]-	155.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Metoprine	CC1=C(C(N)=NC(N)=N1)C1=CC(Cl)=C(Cl)C=C1	3671.7	Standard polar	33892256
Metoprine	CC1=C(C(N)=NC(N)=N1)C1=CC(Cl)=C(Cl)C=C1	2298.4	Standard non polar	33892256
Metoprine	CC1=C(C(N)=NC(N)=N1)C1=CC(Cl)=C(Cl)C=C1	2416.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Metoprine,1TMS,isomer #1	CC1=NC(N)=NC(N[Si](C)(C)C)=C1C1=CC=C(Cl)C(Cl)=C1	2484.1	Semi standard non polar	33892256
Metoprine,1TMS,isomer #1	CC1=NC(N)=NC(N[Si](C)(C)C)=C1C1=CC=C(Cl)C(Cl)=C1	2217.9	Standard non polar	33892256
Metoprine,1TMS,isomer #1	CC1=NC(N)=NC(N[Si](C)(C)C)=C1C1=CC=C(Cl)C(Cl)=C1	3546.1	Standard polar	33892256
Metoprine,1TMS,isomer #2	CC1=NC(N[Si](C)(C)C)=NC(N)=C1C1=CC=C(Cl)C(Cl)=C1	2520.2	Semi standard non polar	33892256
Metoprine,1TMS,isomer #2	CC1=NC(N[Si](C)(C)C)=NC(N)=C1C1=CC=C(Cl)C(Cl)=C1	2232.6	Standard non polar	33892256
Metoprine,1TMS,isomer #2	CC1=NC(N[Si](C)(C)C)=NC(N)=C1C1=CC=C(Cl)C(Cl)=C1	3592.1	Standard polar	33892256
Metoprine,2TMS,isomer #1	CC1=NC(N[Si](C)(C)C)=NC(N[Si](C)(C)C)=C1C1=CC=C(Cl)C(Cl)=C1	2436.9	Semi standard non polar	33892256
Metoprine,2TMS,isomer #1	CC1=NC(N[Si](C)(C)C)=NC(N[Si](C)(C)C)=C1C1=CC=C(Cl)C(Cl)=C1	2295.9	Standard non polar	33892256
Metoprine,2TMS,isomer #1	CC1=NC(N[Si](C)(C)C)=NC(N[Si](C)(C)C)=C1C1=CC=C(Cl)C(Cl)=C1	3345.8	Standard polar	33892256
Metoprine,2TMS,isomer #2	CC1=NC(N)=NC(N([Si](C)(C)C)[Si](C)(C)C)=C1C1=CC=C(Cl)C(Cl)=C1	2425.0	Semi standard non polar	33892256
Metoprine,2TMS,isomer #2	CC1=NC(N)=NC(N([Si](C)(C)C)[Si](C)(C)C)=C1C1=CC=C(Cl)C(Cl)=C1	2434.8	Standard non polar	33892256
Metoprine,2TMS,isomer #2	CC1=NC(N)=NC(N([Si](C)(C)C)[Si](C)(C)C)=C1C1=CC=C(Cl)C(Cl)=C1	3329.4	Standard polar	33892256
Metoprine,2TMS,isomer #3	CC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(N)=C1C1=CC=C(Cl)C(Cl)=C1	2447.1	Semi standard non polar	33892256
Metoprine,2TMS,isomer #3	CC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(N)=C1C1=CC=C(Cl)C(Cl)=C1	2414.4	Standard non polar	33892256
Metoprine,2TMS,isomer #3	CC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(N)=C1C1=CC=C(Cl)C(Cl)=C1	3279.6	Standard polar	33892256
Metoprine,3TMS,isomer #1	CC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(N[Si](C)(C)C)=C1C1=CC=C(Cl)C(Cl)=C1	2437.8	Semi standard non polar	33892256
Metoprine,3TMS,isomer #1	CC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(N[Si](C)(C)C)=C1C1=CC=C(Cl)C(Cl)=C1	2473.2	Standard non polar	33892256
Metoprine,3TMS,isomer #1	CC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(N[Si](C)(C)C)=C1C1=CC=C(Cl)C(Cl)=C1	2986.0	Standard polar	33892256
Metoprine,3TMS,isomer #2	CC1=NC(N[Si](C)(C)C)=NC(N([Si](C)(C)C)[Si](C)(C)C)=C1C1=CC=C(Cl)C(Cl)=C1	2425.1	Semi standard non polar	33892256
Metoprine,3TMS,isomer #2	CC1=NC(N[Si](C)(C)C)=NC(N([Si](C)(C)C)[Si](C)(C)C)=C1C1=CC=C(Cl)C(Cl)=C1	2467.0	Standard non polar	33892256
Metoprine,3TMS,isomer #2	CC1=NC(N[Si](C)(C)C)=NC(N([Si](C)(C)C)[Si](C)(C)C)=C1C1=CC=C(Cl)C(Cl)=C1	3079.5	Standard polar	33892256
Metoprine,4TMS,isomer #1	CC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(N([Si](C)(C)C)[Si](C)(C)C)=C1C1=CC=C(Cl)C(Cl)=C1	2523.2	Semi standard non polar	33892256
Metoprine,4TMS,isomer #1	CC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(N([Si](C)(C)C)[Si](C)(C)C)=C1C1=CC=C(Cl)C(Cl)=C1	2617.8	Standard non polar	33892256
Metoprine,4TMS,isomer #1	CC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(N([Si](C)(C)C)[Si](C)(C)C)=C1C1=CC=C(Cl)C(Cl)=C1	2779.8	Standard polar	33892256
Metoprine,1TBDMS,isomer #1	CC1=NC(N)=NC(N[Si](C)(C)C(C)(C)C)=C1C1=CC=C(Cl)C(Cl)=C1	2659.3	Semi standard non polar	33892256
Metoprine,1TBDMS,isomer #1	CC1=NC(N)=NC(N[Si](C)(C)C(C)(C)C)=C1C1=CC=C(Cl)C(Cl)=C1	2452.9	Standard non polar	33892256
Metoprine,1TBDMS,isomer #1	CC1=NC(N)=NC(N[Si](C)(C)C(C)(C)C)=C1C1=CC=C(Cl)C(Cl)=C1	3541.3	Standard polar	33892256
Metoprine,1TBDMS,isomer #2	CC1=NC(N[Si](C)(C)C(C)(C)C)=NC(N)=C1C1=CC=C(Cl)C(Cl)=C1	2678.0	Semi standard non polar	33892256
Metoprine,1TBDMS,isomer #2	CC1=NC(N[Si](C)(C)C(C)(C)C)=NC(N)=C1C1=CC=C(Cl)C(Cl)=C1	2455.0	Standard non polar	33892256
Metoprine,1TBDMS,isomer #2	CC1=NC(N[Si](C)(C)C(C)(C)C)=NC(N)=C1C1=CC=C(Cl)C(Cl)=C1	3559.8	Standard polar	33892256
Metoprine,2TBDMS,isomer #1	CC1=NC(N[Si](C)(C)C(C)(C)C)=NC(N[Si](C)(C)C(C)(C)C)=C1C1=CC=C(Cl)C(Cl)=C1	2830.2	Semi standard non polar	33892256
Metoprine,2TBDMS,isomer #1	CC1=NC(N[Si](C)(C)C(C)(C)C)=NC(N[Si](C)(C)C(C)(C)C)=C1C1=CC=C(Cl)C(Cl)=C1	2783.8	Standard non polar	33892256
Metoprine,2TBDMS,isomer #1	CC1=NC(N[Si](C)(C)C(C)(C)C)=NC(N[Si](C)(C)C(C)(C)C)=C1C1=CC=C(Cl)C(Cl)=C1	3360.8	Standard polar	33892256
Metoprine,2TBDMS,isomer #2	CC1=NC(N)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1C1=CC=C(Cl)C(Cl)=C1	2812.3	Semi standard non polar	33892256
Metoprine,2TBDMS,isomer #2	CC1=NC(N)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1C1=CC=C(Cl)C(Cl)=C1	2796.1	Standard non polar	33892256
Metoprine,2TBDMS,isomer #2	CC1=NC(N)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1C1=CC=C(Cl)C(Cl)=C1	3335.1	Standard polar	33892256
Metoprine,2TBDMS,isomer #3	CC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(N)=C1C1=CC=C(Cl)C(Cl)=C1	2820.3	Semi standard non polar	33892256
Metoprine,2TBDMS,isomer #3	CC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(N)=C1C1=CC=C(Cl)C(Cl)=C1	2768.0	Standard non polar	33892256
Metoprine,2TBDMS,isomer #3	CC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(N)=C1C1=CC=C(Cl)C(Cl)=C1	3270.6	Standard polar	33892256
Metoprine,3TBDMS,isomer #1	CC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(N[Si](C)(C)C(C)(C)C)=C1C1=CC=C(Cl)C(Cl)=C1	2996.2	Semi standard non polar	33892256
Metoprine,3TBDMS,isomer #1	CC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(N[Si](C)(C)C(C)(C)C)=C1C1=CC=C(Cl)C(Cl)=C1	3061.2	Standard non polar	33892256
Metoprine,3TBDMS,isomer #1	CC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(N[Si](C)(C)C(C)(C)C)=C1C1=CC=C(Cl)C(Cl)=C1	3176.2	Standard polar	33892256
Metoprine,3TBDMS,isomer #2	CC1=NC(N[Si](C)(C)C(C)(C)C)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1C1=CC=C(Cl)C(Cl)=C1	3004.4	Semi standard non polar	33892256
Metoprine,3TBDMS,isomer #2	CC1=NC(N[Si](C)(C)C(C)(C)C)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1C1=CC=C(Cl)C(Cl)=C1	3064.3	Standard non polar	33892256
Metoprine,3TBDMS,isomer #2	CC1=NC(N[Si](C)(C)C(C)(C)C)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1C1=CC=C(Cl)C(Cl)=C1	3241.0	Standard polar	33892256
Metoprine,4TBDMS,isomer #1	CC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1C1=CC=C(Cl)C(Cl)=C1	3194.1	Semi standard non polar	33892256
Metoprine,4TBDMS,isomer #1	CC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1C1=CC=C(Cl)C(Cl)=C1	3326.4	Standard non polar	33892256
Metoprine,4TBDMS,isomer #1	CC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1C1=CC=C(Cl)C(Cl)=C1	3079.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Metoprine GC-MS (Non-derivatized) - 70eV, Positive	splash10-01c0-0290000000-d49e73e61fe503d12353	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Metoprine 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 - Metoprine 10V, Positive-QTOF	splash10-014i-0090000000-6d86c302909fbe1077e5	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metoprine 20V, Positive-QTOF	splash10-014i-0090000000-6adea6fbf6c34b6bda81	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metoprine 40V, Positive-QTOF	splash10-0pc3-3290000000-69a35b93a3ceb4a243ed	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metoprine 10V, Negative-QTOF	splash10-014i-0090000000-b2aac82ff039f7f6a606	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metoprine 20V, Negative-QTOF	splash10-014l-6090000000-07fc92862a5033d400ad	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metoprine 40V, Negative-QTOF	splash10-0006-9010000000-c31ad9f3bc8b7b0adbaf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metoprine 10V, Positive-QTOF	splash10-014i-0090000000-197e4e4388186d33f40e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metoprine 20V, Positive-QTOF	splash10-014i-0190000000-e736c2c3c69985f58584	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metoprine 40V, Positive-QTOF	splash10-0a59-0920000000-0786db1adf1d64e7f784	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metoprine 10V, Negative-QTOF	splash10-014i-0090000000-9f34777dab7a537d0b3f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metoprine 20V, Negative-QTOF	splash10-014i-0490000000-abad5f6897fd5e35b6f4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metoprine 40V, Negative-QTOF	splash10-001l-9830000000-8be18c3649f908273499	2021-10-12	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

DB04655

Phenol Explorer Compound ID

Not Available

FooDB 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

Not Available

METLIN ID

Not Available

PubChem Compound

24466

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 Metoprine (HMDB0254681)

MOL for HMDB0254681 (Metoprine)

3D MOL for HMDB0254681 (Metoprine)

3D SDF for HMDB0254681 (Metoprine)

3D-SDF for HMDB0254681 (Metoprine)

PDB for HMDB0254681 (Metoprine)

3D PDB for HMDB0254681 (Metoprine)

SMILES for HMDB0254681 (Metoprine)

INCHI for HMDB0254681 (Metoprine)

Structure for HMDB0254681 (Metoprine)

3D Structure for HMDB0254681 (Metoprine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra