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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:30:00 UTC

Update Date

2021-09-26 23:04:07 UTC

HMDB ID

HMDB0251860

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Epiroprim

Description

Epiroprim belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond. Based on a literature review very few articles have been published on Epiroprim. This compound has been identified in human blood as reported by (PMID: 31557052 ). Epiroprim is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Epiroprim 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


  Mrv1652309112111302D          

 26 28  0  0  0  0            999 V2000
    2.0367   -2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -1.7116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -2.5366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476   -3.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926   -3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676   -3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -3.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -1.7116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    2.4134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    1.1759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -0.0616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    2.4134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
M  END

HMDB0251860
     RDKit          3D
Epiroprim
 49 51  0  0  0  0  0  0  0  0999 V2000
   -2.2109   -4.3796   -1.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3068   -3.4176   -0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8940   -2.1313   -0.7054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1655   -1.1286   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0764   -1.3755    0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7948   -0.3926    1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -0.6922    1.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.3517    0.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0056    0.7811    1.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0803    1.1155    0.5273 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5042    0.3865   -0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6660    0.7685   -1.2754 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7984   -0.7121   -0.8201 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933   -1.1107   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0198   -2.2955   -0.5312 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2095    0.8620    1.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0186    1.1239    0.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5901    2.3648    0.6791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0194    3.4963    1.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9069    4.7153    1.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212    0.1137   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9933    0.4016   -0.5821 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1446    0.3850    0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1765    0.7083   -0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6503    0.9249   -1.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2823    0.7273   -1.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0673   -4.2178   -2.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8352   -5.4060   -1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2528   -4.2818   -1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3391   -3.2897   -1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0657   -3.8002    0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4376   -2.3995    0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320   -0.2313    2.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1315   -1.8026    1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7294    1.4311    2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3472    1.3799   -0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7996    0.4341   -2.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2438   -3.1832   -0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3142   -2.3109   -1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772    1.6338    1.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405    3.7782    0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8716    3.2822    2.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7418    5.4422    1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9839    4.4403    1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7480    5.2612    0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2354    0.1557    1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2297    0.7859   -0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1817    1.1924   -2.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5550    0.8185   -2.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
  6 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 17 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 21  4  1  0
 26 22  1  0
 14  8  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  9 35  1  0
 12 36  1  0
 12 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
M  END


  Mrv1652309112111302D          

 26 28  0  0  0  0            999 V2000
    2.0367   -2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -1.7116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -2.5366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476   -3.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926   -3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676   -3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -3.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -1.7116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    2.4134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    1.1759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -0.0616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    2.4134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251860

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC1=CC(CC2=CN=C(N)N=C2N)=CC(OCC)=C1N1C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H23N5O2/c1-3-25-15-10-13(9-14-12-22-19(21)23-18(14)20)11-16(26-4-2)17(15)24-7-5-6-8-24/h5-8,10-12H,3-4,9H2,1-2H3,(H4,20,21,22,23)

> <INCHI_KEY>
NMARPFMJVCXSAV-UHFFFAOYSA-N

> <FORMULA>
C19H23N5O2

> <MOLECULAR_WEIGHT>
353.426

> <EXACT_MASS>
353.185175001

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
37.95817842556906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[3,5-diethoxy-4-(1H-pyrrol-1-yl)phenyl]methyl}pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
3.116713131999999

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.338476968443267

> <JCHEM_PKA_STRONGEST_BASIC>
7.156647856552252

> <JCHEM_POLAR_SURFACE_AREA>
101.21

> <JCHEM_REFRACTIVITY>
114.29579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[3,5-diethoxy-4-(pyrrol-1-yl)phenyl]methyl}pyrimidine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251860
     RDKit          3D
Epiroprim
 49 51  0  0  0  0  0  0  0  0999 V2000
   -2.2109   -4.3796   -1.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3068   -3.4176   -0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8940   -2.1313   -0.7054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1655   -1.1286   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0764   -1.3755    0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7948   -0.3926    1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -0.6922    1.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.3517    0.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0056    0.7811    1.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0803    1.1155    0.5273 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5042    0.3865   -0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6660    0.7685   -1.2754 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7984   -0.7121   -0.8201 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933   -1.1107   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0198   -2.2955   -0.5312 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2095    0.8620    1.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0186    1.1239    0.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5901    2.3648    0.6791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0194    3.4963    1.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9069    4.7153    1.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212    0.1137   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9933    0.4016   -0.5821 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1446    0.3850    0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1765    0.7083   -0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6503    0.9249   -1.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2823    0.7273   -1.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0673   -4.2178   -2.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8352   -5.4060   -1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2528   -4.2818   -1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3391   -3.2897   -1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0657   -3.8002    0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4376   -2.3995    0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320   -0.2313    2.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1315   -1.8026    1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7294    1.4311    2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3472    1.3799   -0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7996    0.4341   -2.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2438   -3.1832   -0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3142   -2.3109   -1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772    1.6338    1.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405    3.7782    0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8716    3.2822    2.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7418    5.4422    1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9839    4.4403    1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7480    5.2612    0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2354    0.1557    1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2297    0.7859   -0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1817    1.1924   -2.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5550    0.8185   -2.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
  6 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 17 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 21  4  1  0
 26 22  1  0
 14  8  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  9 35  1  0
 12 36  1  0
 12 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
M  END

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       3.802  -5.505   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.136  -4.735   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.136  -3.195   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.469  -2.425   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.469  -0.885   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.803  -0.115   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.137  -0.885   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.137  -2.425   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.803  -3.195   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       7.803  -4.735   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       9.049  -5.640   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.573  -7.105   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.033  -7.105   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.557  -5.640   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.470  -3.195   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      11.804  -2.425   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.138  -3.195   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.803   1.425   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.137   2.195   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.137   3.735   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      10.470   4.505   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      11.804   3.735   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      11.804   2.195   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      10.470   1.425   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      10.470  -0.115   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      13.138   4.505   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   18                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8    4   10                                                  
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   10                                                       
CONECT   15    8   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18    6   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   19   25                                                  
CONECT   25   24                                                            
CONECT   26   22                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0251860
HETATM    1  C1  UNL     1      -2.211  -4.380  -1.483  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.307  -3.418  -0.754  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.894  -2.131  -0.705  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.165  -1.129  -0.056  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.076  -1.375   0.518  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.795  -0.393   1.157  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.096  -0.692   1.741  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.270  -0.352   0.940  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.006   0.781   1.247  1.00  0.00           C  
HETATM   10  N1  UNL     1       5.080   1.116   0.527  1.00  0.00           N  
HETATM   11  C9  UNL     1       5.504   0.386  -0.516  1.00  0.00           C  
HETATM   12  N2  UNL     1       6.666   0.769  -1.275  1.00  0.00           N  
HETATM   13  N3  UNL     1       4.798  -0.712  -0.820  1.00  0.00           N  
HETATM   14  C10 UNL     1       3.693  -1.111  -0.129  1.00  0.00           C  
HETATM   15  N4  UNL     1       3.020  -2.295  -0.531  1.00  0.00           N  
HETATM   16  C11 UNL     1       0.210   0.862   1.197  1.00  0.00           C  
HETATM   17  C12 UNL     1      -1.019   1.124   0.635  1.00  0.00           C  
HETATM   18  O2  UNL     1      -1.590   2.365   0.679  1.00  0.00           O  
HETATM   19  C13 UNL     1      -1.019   3.496   1.280  1.00  0.00           C  
HETATM   20  C14 UNL     1      -1.907   4.715   1.155  1.00  0.00           C  
HETATM   21  C15 UNL     1      -1.721   0.114  -0.004  1.00  0.00           C  
HETATM   22  N5  UNL     1      -2.993   0.402  -0.582  1.00  0.00           N  
HETATM   23  C16 UNL     1      -4.145   0.385   0.123  1.00  0.00           C  
HETATM   24  C17 UNL     1      -5.177   0.708  -0.741  1.00  0.00           C  
HETATM   25  C18 UNL     1      -4.650   0.925  -1.988  1.00  0.00           C  
HETATM   26  C19 UNL     1      -3.282   0.727  -1.864  1.00  0.00           C  
HETATM   27  H1  UNL     1      -2.067  -4.218  -2.566  1.00  0.00           H  
HETATM   28  H2  UNL     1      -1.835  -5.406  -1.240  1.00  0.00           H  
HETATM   29  H3  UNL     1      -3.253  -4.282  -1.148  1.00  0.00           H  
HETATM   30  H4  UNL     1      -0.339  -3.290  -1.300  1.00  0.00           H  
HETATM   31  H5  UNL     1      -1.066  -3.800   0.253  1.00  0.00           H  
HETATM   32  H6  UNL     1       0.438  -2.399   0.433  1.00  0.00           H  
HETATM   33  H7  UNL     1       2.232  -0.231   2.764  1.00  0.00           H  
HETATM   34  H8  UNL     1       2.131  -1.803   1.949  1.00  0.00           H  
HETATM   35  H9  UNL     1       3.729   1.431   2.081  1.00  0.00           H  
HETATM   36  H10 UNL     1       7.347   1.380  -0.811  1.00  0.00           H  
HETATM   37  H11 UNL     1       6.800   0.434  -2.251  1.00  0.00           H  
HETATM   38  H12 UNL     1       3.244  -3.183  -0.047  1.00  0.00           H  
HETATM   39  H13 UNL     1       2.314  -2.311  -1.289  1.00  0.00           H  
HETATM   40  H14 UNL     1       0.777   1.634   1.701  1.00  0.00           H  
HETATM   41  H15 UNL     1      -0.040   3.778   0.831  1.00  0.00           H  
HETATM   42  H16 UNL     1      -0.872   3.282   2.363  1.00  0.00           H  
HETATM   43  H17 UNL     1      -1.742   5.442   1.983  1.00  0.00           H  
HETATM   44  H18 UNL     1      -2.984   4.440   1.206  1.00  0.00           H  
HETATM   45  H19 UNL     1      -1.748   5.261   0.207  1.00  0.00           H  
HETATM   46  H20 UNL     1      -4.235   0.156   1.187  1.00  0.00           H  
HETATM   47  H21 UNL     1      -6.230   0.786  -0.506  1.00  0.00           H  
HETATM   48  H22 UNL     1      -5.182   1.192  -2.881  1.00  0.00           H  
HETATM   49  H23 UNL     1      -2.555   0.818  -2.667  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4
CONECT    4    5    5   21
CONECT    5    6   32
CONECT    6    7   16   16
CONECT    7    8   33   34
CONECT    8    9    9   14
CONECT    9   10   35
CONECT   10   11   11
CONECT   11   12   13
CONECT   12   36   37
CONECT   13   14   14
CONECT   14   15
CONECT   15   38   39
CONECT   16   17   40
CONECT   17   18   21   21
CONECT   18   19
CONECT   19   20   41   42
CONECT   20   43   44   45
CONECT   21   22
CONECT   22   23   26
CONECT   23   24   24   46
CONECT   24   25   47
CONECT   25   26   26   48
CONECT   26   49
END

HMDB0251860
     RDKit          3D
Epiroprim
 49 51  0  0  0  0  0  0  0  0999 V2000
   -2.2109   -4.3796   -1.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3068   -3.4176   -0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8940   -2.1313   -0.7054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1655   -1.1286   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0764   -1.3755    0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7948   -0.3926    1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -0.6922    1.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.3517    0.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0056    0.7811    1.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0803    1.1155    0.5273 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5042    0.3865   -0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6660    0.7685   -1.2754 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7984   -0.7121   -0.8201 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933   -1.1107   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0198   -2.2955   -0.5312 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2095    0.8620    1.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0186    1.1239    0.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5901    2.3648    0.6791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0194    3.4963    1.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9069    4.7153    1.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212    0.1137   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9933    0.4016   -0.5821 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1446    0.3850    0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1765    0.7083   -0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6503    0.9249   -1.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2823    0.7273   -1.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0673   -4.2178   -2.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8352   -5.4060   -1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2528   -4.2818   -1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3391   -3.2897   -1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0657   -3.8002    0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4376   -2.3995    0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320   -0.2313    2.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1315   -1.8026    1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7294    1.4311    2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3472    1.3799   -0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7996    0.4341   -2.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2438   -3.1832   -0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3142   -2.3109   -1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772    1.6338    1.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405    3.7782    0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8716    3.2822    2.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7418    5.4422    1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9839    4.4403    1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7480    5.2612    0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2354    0.1557    1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2297    0.7859   -0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1817    1.1924   -2.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5550    0.8185   -2.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
  6 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 17 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 21  4  1  0
 26 22  1  0
 14  8  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  9 35  1  0
 12 36  1  0
 12 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₂₃N₅O₂

Average Molecular Weight

353.426

Monoisotopic Molecular Weight

353.185175001

IUPAC Name

5-{[3,5-diethoxy-4-(1H-pyrrol-1-yl)phenyl]methyl}pyrimidine-2,4-diamine

Traditional Name

5-{[3,5-diethoxy-4-(pyrrol-1-yl)phenyl]methyl}pyrimidine-2,4-diamine

CAS Registry Number

Not Available

SMILES

CCOC1=CC(CC2=CN=C(N)N=C2N)=CC(OCC)=C1N1C=CC=C1

InChI Identifier

InChI=1S/C19H23N5O2/c1-3-25-15-10-13(9-14-12-22-19(21)23-18(14)20)11-16(26-4-2)17(15)24-7-5-6-8-24/h5-8,10-12H,3-4,9H2,1-2H3,(H4,20,21,22,23)

InChI Key

NMARPFMJVCXSAV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrroles

Sub Class

Substituted pyrroles

Direct Parent

Phenylpyrroles

Alternative Parents

Substituents

1-phenylpyrrole
Phenoxy compound
Phenol ether
Alkyl aryl ether
Aminopyrimidine
Monocyclic benzene moiety
Imidolactam
Benzenoid
Pyrimidine
Heteroaromatic compound
Ether
Azacycle
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Amine
Primary amine
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)

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	2.79	ALOGPS
logP	3.12	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	17.34	ChemAxon
pKa (Strongest Basic)	7.16	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	101.21 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	114.3 m³·mol⁻¹	ChemAxon
Polarizability	37.96 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	185.116	30932474
DeepCCS	[M-H]-	182.688	30932474
DeepCCS	[M-2H]-	217.104	30932474
DeepCCS	[M+Na]+	192.923	30932474
AllCCS	[M+H]+	186.4	32859911
AllCCS	[M+H-H2O]+	183.4	32859911
AllCCS	[M+NH4]+	189.2	32859911
AllCCS	[M+Na]+	190.0	32859911
AllCCS	[M-H]-	188.0	32859911
AllCCS	[M+Na-2H]-	187.9	32859911
AllCCS	[M+HCOO]-	187.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Epiroprim	CCOC1=CC(CC2=CN=C(N)N=C2N)=CC(OCC)=C1N1C=CC=C1	4325.0	Standard polar	33892256
Epiroprim	CCOC1=CC(CC2=CN=C(N)N=C2N)=CC(OCC)=C1N1C=CC=C1	3053.0	Standard non polar	33892256
Epiroprim	CCOC1=CC(CC2=CN=C(N)N=C2N)=CC(OCC)=C1N1C=CC=C1	3005.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Epiroprim,1TMS,isomer #1	CCOC1=CC(CC2=CN=C(N[Si](C)(C)C)N=C2N)=CC(OCC)=C1N1C=CC=C1	3118.9	Semi standard non polar	33892256
Epiroprim,1TMS,isomer #1	CCOC1=CC(CC2=CN=C(N[Si](C)(C)C)N=C2N)=CC(OCC)=C1N1C=CC=C1	3054.4	Standard non polar	33892256
Epiroprim,1TMS,isomer #1	CCOC1=CC(CC2=CN=C(N[Si](C)(C)C)N=C2N)=CC(OCC)=C1N1C=CC=C1	4721.6	Standard polar	33892256
Epiroprim,1TMS,isomer #2	CCOC1=CC(CC2=CN=C(N)N=C2N[Si](C)(C)C)=CC(OCC)=C1N1C=CC=C1	3118.4	Semi standard non polar	33892256
Epiroprim,1TMS,isomer #2	CCOC1=CC(CC2=CN=C(N)N=C2N[Si](C)(C)C)=CC(OCC)=C1N1C=CC=C1	3048.1	Standard non polar	33892256
Epiroprim,1TMS,isomer #2	CCOC1=CC(CC2=CN=C(N)N=C2N[Si](C)(C)C)=CC(OCC)=C1N1C=CC=C1	4553.9	Standard polar	33892256
Epiroprim,2TMS,isomer #1	CCOC1=CC(CC2=CN=C(N[Si](C)(C)C)N=C2N[Si](C)(C)C)=CC(OCC)=C1N1C=CC=C1	3176.5	Semi standard non polar	33892256
Epiroprim,2TMS,isomer #1	CCOC1=CC(CC2=CN=C(N[Si](C)(C)C)N=C2N[Si](C)(C)C)=CC(OCC)=C1N1C=CC=C1	2987.2	Standard non polar	33892256
Epiroprim,2TMS,isomer #1	CCOC1=CC(CC2=CN=C(N[Si](C)(C)C)N=C2N[Si](C)(C)C)=CC(OCC)=C1N1C=CC=C1	4411.4	Standard polar	33892256
Epiroprim,2TMS,isomer #2	CCOC1=CC(CC2=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2N)=CC(OCC)=C1N1C=CC=C1	3038.5	Semi standard non polar	33892256
Epiroprim,2TMS,isomer #2	CCOC1=CC(CC2=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2N)=CC(OCC)=C1N1C=CC=C1	3045.8	Standard non polar	33892256
Epiroprim,2TMS,isomer #2	CCOC1=CC(CC2=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2N)=CC(OCC)=C1N1C=CC=C1	4400.1	Standard polar	33892256
Epiroprim,2TMS,isomer #3	CCOC1=CC(CC2=CN=C(N)N=C2N([Si](C)(C)C)[Si](C)(C)C)=CC(OCC)=C1N1C=CC=C1	2986.4	Semi standard non polar	33892256
Epiroprim,2TMS,isomer #3	CCOC1=CC(CC2=CN=C(N)N=C2N([Si](C)(C)C)[Si](C)(C)C)=CC(OCC)=C1N1C=CC=C1	3100.3	Standard non polar	33892256
Epiroprim,2TMS,isomer #3	CCOC1=CC(CC2=CN=C(N)N=C2N([Si](C)(C)C)[Si](C)(C)C)=CC(OCC)=C1N1C=CC=C1	4322.0	Standard polar	33892256
Epiroprim,3TMS,isomer #1	CCOC1=CC(CC2=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2N[Si](C)(C)C)=CC(OCC)=C1N1C=CC=C1	3153.4	Semi standard non polar	33892256
Epiroprim,3TMS,isomer #1	CCOC1=CC(CC2=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2N[Si](C)(C)C)=CC(OCC)=C1N1C=CC=C1	2952.3	Standard non polar	33892256
Epiroprim,3TMS,isomer #1	CCOC1=CC(CC2=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2N[Si](C)(C)C)=CC(OCC)=C1N1C=CC=C1	3950.4	Standard polar	33892256
Epiroprim,3TMS,isomer #2	CCOC1=CC(CC2=CN=C(N[Si](C)(C)C)N=C2N([Si](C)(C)C)[Si](C)(C)C)=CC(OCC)=C1N1C=CC=C1	3146.7	Semi standard non polar	33892256
Epiroprim,3TMS,isomer #2	CCOC1=CC(CC2=CN=C(N[Si](C)(C)C)N=C2N([Si](C)(C)C)[Si](C)(C)C)=CC(OCC)=C1N1C=CC=C1	3049.2	Standard non polar	33892256
Epiroprim,3TMS,isomer #2	CCOC1=CC(CC2=CN=C(N[Si](C)(C)C)N=C2N([Si](C)(C)C)[Si](C)(C)C)=CC(OCC)=C1N1C=CC=C1	4051.9	Standard polar	33892256
Epiroprim,4TMS,isomer #1	CCOC1=CC(CC2=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2N([Si](C)(C)C)[Si](C)(C)C)=CC(OCC)=C1N1C=CC=C1	3180.8	Semi standard non polar	33892256
Epiroprim,4TMS,isomer #1	CCOC1=CC(CC2=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2N([Si](C)(C)C)[Si](C)(C)C)=CC(OCC)=C1N1C=CC=C1	2936.1	Standard non polar	33892256
Epiroprim,4TMS,isomer #1	CCOC1=CC(CC2=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2N([Si](C)(C)C)[Si](C)(C)C)=CC(OCC)=C1N1C=CC=C1	3594.1	Standard polar	33892256
Epiroprim,1TBDMS,isomer #1	CCOC1=CC(CC2=CN=C(N[Si](C)(C)C(C)(C)C)N=C2N)=CC(OCC)=C1N1C=CC=C1	3273.6	Semi standard non polar	33892256
Epiroprim,1TBDMS,isomer #1	CCOC1=CC(CC2=CN=C(N[Si](C)(C)C(C)(C)C)N=C2N)=CC(OCC)=C1N1C=CC=C1	3245.9	Standard non polar	33892256
Epiroprim,1TBDMS,isomer #1	CCOC1=CC(CC2=CN=C(N[Si](C)(C)C(C)(C)C)N=C2N)=CC(OCC)=C1N1C=CC=C1	4694.0	Standard polar	33892256
Epiroprim,1TBDMS,isomer #2	CCOC1=CC(CC2=CN=C(N)N=C2N[Si](C)(C)C(C)(C)C)=CC(OCC)=C1N1C=CC=C1	3264.6	Semi standard non polar	33892256
Epiroprim,1TBDMS,isomer #2	CCOC1=CC(CC2=CN=C(N)N=C2N[Si](C)(C)C(C)(C)C)=CC(OCC)=C1N1C=CC=C1	3239.0	Standard non polar	33892256
Epiroprim,1TBDMS,isomer #2	CCOC1=CC(CC2=CN=C(N)N=C2N[Si](C)(C)C(C)(C)C)=CC(OCC)=C1N1C=CC=C1	4556.8	Standard polar	33892256
Epiroprim,2TBDMS,isomer #1	CCOC1=CC(CC2=CN=C(N[Si](C)(C)C(C)(C)C)N=C2N[Si](C)(C)C(C)(C)C)=CC(OCC)=C1N1C=CC=C1	3443.1	Semi standard non polar	33892256
Epiroprim,2TBDMS,isomer #1	CCOC1=CC(CC2=CN=C(N[Si](C)(C)C(C)(C)C)N=C2N[Si](C)(C)C(C)(C)C)=CC(OCC)=C1N1C=CC=C1	3345.0	Standard non polar	33892256
Epiroprim,2TBDMS,isomer #1	CCOC1=CC(CC2=CN=C(N[Si](C)(C)C(C)(C)C)N=C2N[Si](C)(C)C(C)(C)C)=CC(OCC)=C1N1C=CC=C1	4388.3	Standard polar	33892256
Epiroprim,2TBDMS,isomer #2	CCOC1=CC(CC2=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2N)=CC(OCC)=C1N1C=CC=C1	3372.0	Semi standard non polar	33892256
Epiroprim,2TBDMS,isomer #2	CCOC1=CC(CC2=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2N)=CC(OCC)=C1N1C=CC=C1	3459.6	Standard non polar	33892256
Epiroprim,2TBDMS,isomer #2	CCOC1=CC(CC2=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2N)=CC(OCC)=C1N1C=CC=C1	4363.4	Standard polar	33892256
Epiroprim,2TBDMS,isomer #3	CCOC1=CC(CC2=CN=C(N)N=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OCC)=C1N1C=CC=C1	3312.0	Semi standard non polar	33892256
Epiroprim,2TBDMS,isomer #3	CCOC1=CC(CC2=CN=C(N)N=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OCC)=C1N1C=CC=C1	3436.9	Standard non polar	33892256
Epiroprim,2TBDMS,isomer #3	CCOC1=CC(CC2=CN=C(N)N=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OCC)=C1N1C=CC=C1	4321.2	Standard polar	33892256
Epiroprim,3TBDMS,isomer #1	CCOC1=CC(CC2=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2N[Si](C)(C)C(C)(C)C)=CC(OCC)=C1N1C=CC=C1	3610.3	Semi standard non polar	33892256
Epiroprim,3TBDMS,isomer #1	CCOC1=CC(CC2=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2N[Si](C)(C)C(C)(C)C)=CC(OCC)=C1N1C=CC=C1	3563.0	Standard non polar	33892256
Epiroprim,3TBDMS,isomer #1	CCOC1=CC(CC2=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2N[Si](C)(C)C(C)(C)C)=CC(OCC)=C1N1C=CC=C1	4048.7	Standard polar	33892256
Epiroprim,3TBDMS,isomer #2	CCOC1=CC(CC2=CN=C(N[Si](C)(C)C(C)(C)C)N=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OCC)=C1N1C=CC=C1	3596.2	Semi standard non polar	33892256
Epiroprim,3TBDMS,isomer #2	CCOC1=CC(CC2=CN=C(N[Si](C)(C)C(C)(C)C)N=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OCC)=C1N1C=CC=C1	3558.2	Standard non polar	33892256
Epiroprim,3TBDMS,isomer #2	CCOC1=CC(CC2=CN=C(N[Si](C)(C)C(C)(C)C)N=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OCC)=C1N1C=CC=C1	4136.9	Standard polar	33892256
Epiroprim,4TBDMS,isomer #1	CCOC1=CC(CC2=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OCC)=C1N1C=CC=C1	3785.3	Semi standard non polar	33892256
Epiroprim,4TBDMS,isomer #1	CCOC1=CC(CC2=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OCC)=C1N1C=CC=C1	3750.7	Standard non polar	33892256
Epiroprim,4TBDMS,isomer #1	CCOC1=CC(CC2=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OCC)=C1N1C=CC=C1	3785.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Epiroprim GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-0149000000-f8c1b234e2825a35f965	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epiroprim 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 - Epiroprim 10V, Positive-QTOF	splash10-0udi-0009000000-62775888046a5dbe5878	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiroprim 20V, Positive-QTOF	splash10-0udi-0009000000-8c66bbd1edf73ac30303	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiroprim 40V, Positive-QTOF	splash10-014i-9041000000-1a41b9a4831b7374ceae	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiroprim 10V, Negative-QTOF	splash10-0udi-0009000000-50c7a33824faa7671984	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiroprim 20V, Negative-QTOF	splash10-004l-0093000000-2a8efc7134260991218d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiroprim 40V, Negative-QTOF	splash10-0fr6-2191000000-4043087eead5b0bccc04	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

62143

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

68916

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 Epiroprim (HMDB0251860)

MOL for HMDB0251860 (Epiroprim)

3D MOL for HMDB0251860 (Epiroprim)

3D SDF for HMDB0251860 (Epiroprim)

3D-SDF for HMDB0251860 (Epiroprim)

PDB for HMDB0251860 (Epiroprim)

3D PDB for HMDB0251860 (Epiroprim)

SMILES for HMDB0251860 (Epiroprim)

INCHI for HMDB0251860 (Epiroprim)

Structure for HMDB0251860 (Epiroprim)

3D Structure for HMDB0251860 (Epiroprim)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra