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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:40:42 UTC

Update Date

2021-09-26 23:08:22 UTC

HMDB ID

HMDB0254399

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-Methyl-5-(4-benzoyl)pyrrole-2-acetic acid 2-(theophylline-7-yl)ethyl ester

Description

1-Methyl-5-(4-benzoyl)pyrrole-2-acetic acid 2-(theophylline-7-yl)ethyl ester, also known as MED 27, belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group. Based on a literature review very few articles have been published on 1-Methyl-5-(4-benzoyl)pyrrole-2-acetic acid 2-(theophylline-7-yl)ethyl ester. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-methyl-5-(4-benzoyl)pyrrole-2-acetic acid 2-(theophylline-7-yl)ethyl ester is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Methyl-5-(4-benzoyl)pyrrole-2-acetic acid 2-(theophylline-7-yl)ethyl ester 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


  Mrv1652309112115412D          

 34 37  0  0  0  0            999 V2000
   -9.3632   -3.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5428   -3.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2072   -2.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3867   -2.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9018   -3.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2374   -4.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0578   -4.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0813   -3.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5964   -4.0893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7458   -2.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1583   -1.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6062   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8525   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9388   -2.4966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3257   -3.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1381   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4236   -2.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091   -1.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HMDB0254399
     RDKit          3D
1-Methyl-5-(4-benzoyl)pyrrole-2-acetic acid 2-(theophylline-7-yl)ethyl ester
 59 62  0  0  0  0  0  0  0  0999 V2000
  -10.3604    0.1302   -1.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9364    0.0477   -0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8619    0.1058   -1.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5651    0.0100   -1.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2802   -0.1449    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9705   -0.2829    0.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8811   -0.7440    2.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7322    0.0711    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4870    1.0467   -0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1557    0.9849   -1.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5762   -0.0228   -0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6839    0.1360    0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3696    1.1591    1.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8818   -0.5006    0.9124 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7513   -0.0212    1.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3715    1.2960    1.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1405    0.9792    0.1801 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7678    1.0420   -1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7972    0.6612   -1.9020 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8471    0.3483   -1.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4357    0.5473    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3171    0.2846    1.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9575    0.4606    2.3972 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4966   -0.4697    1.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0717   -0.7540   -0.7214 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5376   -0.3164   -2.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6890   -0.1057    0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 58  1  0
 34 59  1  0
M  END


  Mrv1652309112115412D          

 34 37  0  0  0  0            999 V2000
   -9.3632   -3.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5428   -3.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2072   -2.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3867   -2.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9018   -3.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2374   -4.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0578   -4.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0813   -3.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7458   -2.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0254399

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C(CC(=O)OCCN2C=NC3=C2C(=O)N(C)C(=O)N3C)=CC=C1C(=O)C1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H25N5O5/c1-15-5-7-16(8-6-15)21(31)18-10-9-17(26(18)2)13-19(30)34-12-11-29-14-25-22-20(29)23(32)28(4)24(33)27(22)3/h5-10,14H,11-13H2,1-4H3

> <INCHI_KEY>
TYIRBZOAKBEYEJ-UHFFFAOYSA-N

> <FORMULA>
C24H25N5O5

> <MOLECULAR_WEIGHT>
463.494

> <EXACT_MASS>
463.185568925

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
49.140603654261994

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)ethyl 2-[1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetate

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
2.1560544786666673

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9710033257066458

> <JCHEM_POLAR_SURFACE_AREA>
106.74

> <JCHEM_REFRACTIVITY>
125.02409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl [1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254399
     RDKit          3D
1-Methyl-5-(4-benzoyl)pyrrole-2-acetic acid 2-(theophylline-7-yl)ethyl ester
 59 62  0  0  0  0  0  0  0  0999 V2000
  -10.3604    0.1302   -1.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9364    0.0477   -0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8619    0.1058   -1.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5651    0.0100   -1.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2802   -0.1449    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9705   -0.2829    0.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8811   -0.7440    2.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7322    0.0711    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4870    1.0467   -0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1557    0.9849   -1.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5762   -0.0228   -0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1719   -0.4632   -0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6839    0.1360    0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3696    1.1591    1.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8818   -0.5006    0.9124 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7513   -0.0212    1.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3715    1.2960    1.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1405    0.9792    0.1801 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7678    1.0420   -1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7972    0.6612   -1.9020 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8471    0.3483   -1.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4357    0.5473    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3171    0.2846    1.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9575    0.4606    2.3972 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5450   -0.1570    0.8699 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4966   -0.4697    1.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9083   -0.3371   -0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0717   -0.7540   -0.7214 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0780   -0.0928   -1.4441 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5376   -0.3164   -2.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5482   -0.5718    0.3945 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3225   -1.6646    1.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3993   -0.1996    1.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6890   -0.1057    0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9930   -0.6392   -0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8068    1.1118   -0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3663    0.0054   -2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0428    0.2258   -2.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7130    0.0553   -1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1730    1.7840   -1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6802    1.6611   -1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1186   -1.5645   -0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2346   -0.1175   -1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5074   -0.7479    2.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622    0.2454    2.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9925    1.6738    2.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518    1.9877    1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638    1.3640   -1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5553    0.3506    2.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5101   -0.6440    1.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1824   -1.4422    2.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0889    0.5492   -3.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6909   -0.6480   -3.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2307   -1.2067   -2.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2340   -2.3280    1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4937   -2.3318    0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1065   -1.3401    2.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2091   -0.3156    2.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5544   -0.1507    1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
  5 33  1  0
 33 34  2  0
 34  2  1  0
 31  8  1  0
 22 18  1  0
 29 21  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  4 39  1  0
  9 40  1  0
 10 41  1  0
 12 42  1  0
 12 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 19 48  1  0
 26 49  1  0
 26 50  1  0
 26 51  1  0
 30 52  1  0
 30 53  1  0
 30 54  1  0
 32 55  1  0
 32 56  1  0
 32 57  1  0
 33 58  1  0
 34 59  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     -17.478  -7.031   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -15.946  -6.870   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -15.320  -5.463   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.789  -5.302   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.883  -6.548   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.510  -7.955   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -15.041  -8.116   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -11.352  -6.387   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0     -10.447  -7.633   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0     -10.725  -4.981   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -11.495  -3.647   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.465  -2.502   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.058  -3.129   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -9.219  -4.660   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -8.075  -5.691   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.724  -2.359   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.391  -3.129   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -6.391  -4.669   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -5.057  -2.359   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.723  -3.129   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.390  -2.359   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      -1.056  -3.129   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -0.895  -4.660   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       0.611  -4.981   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       1.381  -3.647   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.351  -2.502   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.827  -1.038   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.204   0.107   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0       2.333  -0.718   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       3.364  -1.862   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.870  -1.542   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0       2.888  -3.327   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       3.918  -4.471   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.809   0.747   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   10   15                                                  
CONECT   15   14                                                            
CONECT   16   13   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   32                                                  
CONECT   26   25   22   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   34                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   25   33                                                  
CONECT   33   32                                                            
CONECT   34   29                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0254399
HETATM    1  C1  UNL     1     -10.360   0.130  -1.175  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.936   0.048  -0.689  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.862   0.106  -1.542  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.565   0.010  -1.049  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.280  -0.145   0.287  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.970  -0.283   0.869  1.00  0.00           C  
HETATM    7  O1  UNL     1      -4.881  -0.744   2.045  1.00  0.00           O  
HETATM    8  C7  UNL     1      -3.732   0.071   0.187  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.487   1.047  -0.742  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.156   0.985  -1.091  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.576  -0.023  -0.383  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.172  -0.463  -0.428  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.684   0.136   0.629  1.00  0.00           C  
HETATM   14  O2  UNL     1       0.370   1.159   1.264  1.00  0.00           O  
HETATM   15  O3  UNL     1       1.882  -0.501   0.912  1.00  0.00           O  
HETATM   16  C13 UNL     1       2.751  -0.021   1.885  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.371   1.296   1.397  1.00  0.00           C  
HETATM   18  N1  UNL     1       4.140   0.979   0.180  1.00  0.00           N  
HETATM   19  C15 UNL     1       3.768   1.042  -1.094  1.00  0.00           C  
HETATM   20  N2  UNL     1       4.797   0.661  -1.902  1.00  0.00           N  
HETATM   21  C16 UNL     1       5.847   0.348  -1.124  1.00  0.00           C  
HETATM   22  C17 UNL     1       5.436   0.547   0.176  1.00  0.00           C  
HETATM   23  C18 UNL     1       6.317   0.285   1.206  1.00  0.00           C  
HETATM   24  O4  UNL     1       5.957   0.461   2.397  1.00  0.00           O  
HETATM   25  N3  UNL     1       7.545  -0.157   0.870  1.00  0.00           N  
HETATM   26  C19 UNL     1       8.497  -0.470   1.947  1.00  0.00           C  
HETATM   27  C20 UNL     1       7.908  -0.337  -0.408  1.00  0.00           C  
HETATM   28  O5  UNL     1       9.072  -0.754  -0.721  1.00  0.00           O  
HETATM   29  N4  UNL     1       7.078  -0.093  -1.444  1.00  0.00           N  
HETATM   30  C21 UNL     1       7.538  -0.316  -2.805  1.00  0.00           C  
HETATM   31  N5  UNL     1      -2.548  -0.572   0.395  1.00  0.00           N  
HETATM   32  C22 UNL     1      -2.322  -1.665   1.304  1.00  0.00           C  
HETATM   33  C23 UNL     1      -7.399  -0.200   1.137  1.00  0.00           C  
HETATM   34  C24 UNL     1      -8.689  -0.106   0.658  1.00  0.00           C  
HETATM   35  H1  UNL     1     -10.993  -0.639  -0.678  1.00  0.00           H  
HETATM   36  H2  UNL     1     -10.807   1.112  -0.928  1.00  0.00           H  
HETATM   37  H3  UNL     1     -10.366   0.005  -2.259  1.00  0.00           H  
HETATM   38  H4  UNL     1      -8.043   0.226  -2.601  1.00  0.00           H  
HETATM   39  H5  UNL     1      -5.713   0.055  -1.739  1.00  0.00           H  
HETATM   40  H6  UNL     1      -4.173   1.784  -1.177  1.00  0.00           H  
HETATM   41  H7  UNL     1      -1.680   1.661  -1.827  1.00  0.00           H  
HETATM   42  H8  UNL     1      -0.119  -1.564  -0.479  1.00  0.00           H  
HETATM   43  H9  UNL     1       0.235  -0.118  -1.421  1.00  0.00           H  
HETATM   44  H10 UNL     1       3.507  -0.748   2.205  1.00  0.00           H  
HETATM   45  H11 UNL     1       2.162   0.245   2.823  1.00  0.00           H  
HETATM   46  H12 UNL     1       3.993   1.674   2.214  1.00  0.00           H  
HETATM   47  H13 UNL     1       2.552   1.988   1.165  1.00  0.00           H  
HETATM   48  H14 UNL     1       2.764   1.364  -1.424  1.00  0.00           H  
HETATM   49  H15 UNL     1       8.555   0.351   2.673  1.00  0.00           H  
HETATM   50  H16 UNL     1       9.510  -0.644   1.544  1.00  0.00           H  
HETATM   51  H17 UNL     1       8.182  -1.442   2.414  1.00  0.00           H  
HETATM   52  H18 UNL     1       8.089   0.549  -3.198  1.00  0.00           H  
HETATM   53  H19 UNL     1       6.691  -0.648  -3.428  1.00  0.00           H  
HETATM   54  H20 UNL     1       8.231  -1.207  -2.775  1.00  0.00           H  
HETATM   55  H21 UNL     1      -3.234  -2.328   1.382  1.00  0.00           H  
HETATM   56  H22 UNL     1      -1.494  -2.332   0.933  1.00  0.00           H  
HETATM   57  H23 UNL     1      -2.107  -1.340   2.349  1.00  0.00           H  
HETATM   58  H24 UNL     1      -7.209  -0.316   2.185  1.00  0.00           H  
HETATM   59  H25 UNL     1      -9.554  -0.151   1.336  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    3   34
CONECT    3    4   38
CONECT    4    5    5   39
CONECT    5    6   33
CONECT    6    7    7    8
CONECT    8    9    9   31
CONECT    9   10   40
CONECT   10   11   11   41
CONECT   11   12   31
CONECT   12   13   42   43
CONECT   13   14   14   15
CONECT   15   16
CONECT   16   17   44   45
CONECT   17   18   46   47
CONECT   18   19   22
CONECT   19   20   20   48
CONECT   20   21
CONECT   21   22   22   29
CONECT   22   23
CONECT   23   24   24   25
CONECT   25   26   27
CONECT   26   49   50   51
CONECT   27   28   28   29
CONECT   29   30
CONECT   30   52   53   54
CONECT   31   32
CONECT   32   55   56   57
CONECT   33   34   34   58
CONECT   34   59
END

HMDB0254399
     RDKit          3D
1-Methyl-5-(4-benzoyl)pyrrole-2-acetic acid 2-(theophylline-7-yl)ethyl ester
 59 62  0  0  0  0  0  0  0  0999 V2000
  -10.3604    0.1302   -1.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9364    0.0477   -0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8619    0.1058   -1.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5651    0.0100   -1.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2802   -0.1449    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9705   -0.2829    0.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8811   -0.7440    2.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7322    0.0711    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4870    1.0467   -0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1557    0.9849   -1.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5762   -0.0228   -0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1719   -0.4632   -0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6839    0.1360    0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3696    1.1591    1.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8818   -0.5006    0.9124 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7513   -0.0212    1.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3715    1.2960    1.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1405    0.9792    0.1801 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7678    1.0420   -1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7972    0.6612   -1.9020 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8471    0.3483   -1.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4357    0.5473    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3171    0.2846    1.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9575    0.4606    2.3972 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5450   -0.1570    0.8699 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4966   -0.4697    1.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9083   -0.3371   -0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0717   -0.7540   -0.7214 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0780   -0.0928   -1.4441 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5376   -0.3164   -2.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5482   -0.5718    0.3945 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3225   -1.6646    1.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3993   -0.1996    1.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6890   -0.1057    0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9930   -0.6392   -0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8068    1.1118   -0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3663    0.0054   -2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0428    0.2258   -2.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7130    0.0553   -1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1730    1.7840   -1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6802    1.6611   -1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1186   -1.5645   -0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2346   -0.1175   -1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5074   -0.7479    2.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622    0.2454    2.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9925    1.6738    2.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518    1.9877    1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638    1.3640   -1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5553    0.3506    2.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5101   -0.6440    1.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1824   -1.4422    2.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0889    0.5492   -3.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6909   -0.6480   -3.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2307   -1.2067   -2.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2340   -2.3280    1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4937   -2.3318    0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1065   -1.3401    2.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2091   -0.3156    2.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5544   -0.1507    1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  1  0
  5 33  1  0
 33 34  2  0
 34  2  1  0
 31  8  1  0
 22 18  1  0
 29 21  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  4 39  1  0
  9 40  1  0
 10 41  1  0
 12 42  1  0
 12 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 19 48  1  0
 26 49  1  0
 26 50  1  0
 26 51  1  0
 30 52  1  0
 30 53  1  0
 30 54  1  0
 32 55  1  0
 32 56  1  0
 32 57  1  0
 33 58  1  0
 34 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Methyl-5-(4-benzoyl)pyrrole-2-acetate 2-(theophylline-7-yl)ethyl ester	Generator
MED 27	MeSH

Chemical Formula

C₂₄H₂₅N₅O₅

Average Molecular Weight

463.494

Monoisotopic Molecular Weight

463.185568925

IUPAC Name

2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)ethyl 2-[1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetate

Traditional Name

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl [1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate

CAS Registry Number

Not Available

SMILES

CN1C(CC(=O)OCCN2C=NC3=C2C(=O)N(C)C(=O)N3C)=CC=C1C(=O)C1=CC=C(C)C=C1

InChI Identifier

InChI=1S/C24H25N5O5/c1-15-5-7-16(8-6-15)21(31)18-10-9-17(26(18)2)13-19(30)34-12-11-29-14-25-22-20(29)23(32)28(4)24(33)27(22)3/h5-10,14H,11-13H2,1-4H3

InChI Key

TYIRBZOAKBEYEJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl-phenylketones

Alternative Parents

Substituents

Aryl-phenylketone
Xanthine
6-oxopurine
Purinone
Imidazopyrimidine
Purine
Alkaloid or derivatives
Benzoyl
Pyrimidone
Toluene
Monocyclic benzene moiety
N-methylpyrrole
N-substituted imidazole
Pyrimidine
Substituted pyrrole
Benzenoid
Vinylogous amide
Pyrrole
Imidazole
Azole
Heteroaromatic compound
Lactam
Carboxylic acid ester
Urea
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Azacycle
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	1.91	ALOGPS
logP	2.16	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Basic)	-0.97	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	106.74 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	125.02 m³·mol⁻¹	ChemAxon
Polarizability	49.14 Å³	ChemAxon
Number of Rings	4	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]+	209.291	30932474
DeepCCS	[M-H]-	206.896	30932474
DeepCCS	[M-2H]-	239.78	30932474
DeepCCS	[M+Na]+	215.204	30932474
AllCCS	[M+H]+	211.8	32859911
AllCCS	[M+H-H2O]+	209.4	32859911
AllCCS	[M+NH4]+	214.0	32859911
AllCCS	[M+Na]+	214.6	32859911
AllCCS	[M-H]-	210.9	32859911
AllCCS	[M+Na-2H]-	211.6	32859911
AllCCS	[M+HCOO]-	212.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Methyl-5-(4-benzoyl)pyrrole-2-acetic acid 2-(theophylline-7-yl)ethyl ester	CN1C(CC(=O)OCCN2C=NC3=C2C(=O)N(C)C(=O)N3C)=CC=C1C(=O)C1=CC=C(C)C=C1	4352.0	Standard polar	33892256
1-Methyl-5-(4-benzoyl)pyrrole-2-acetic acid 2-(theophylline-7-yl)ethyl ester	CN1C(CC(=O)OCCN2C=NC3=C2C(=O)N(C)C(=O)N3C)=CC=C1C(=O)C1=CC=C(C)C=C1	3500.1	Standard non polar	33892256
1-Methyl-5-(4-benzoyl)pyrrole-2-acetic acid 2-(theophylline-7-yl)ethyl ester	CN1C(CC(=O)OCCN2C=NC3=C2C(=O)N(C)C(=O)N3C)=CC=C1C(=O)C1=CC=C(C)C=C1	3911.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methyl-5-(4-benzoyl)pyrrole-2-acetic acid 2-(theophylline-7-yl)ethyl ester GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-0951200000-8c713ba78578eb37b85f	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methyl-5-(4-benzoyl)pyrrole-2-acetic acid 2-(theophylline-7-yl)ethyl ester 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 - 1-Methyl-5-(4-benzoyl)pyrrole-2-acetic acid 2-(theophylline-7-yl)ethyl ester 10V, Positive-QTOF	splash10-03di-0220900000-86c3391b6c68c273cc8a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-5-(4-benzoyl)pyrrole-2-acetic acid 2-(theophylline-7-yl)ethyl ester 20V, Positive-QTOF	splash10-02u3-3834900000-1ddd8b41b96338619a66	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-5-(4-benzoyl)pyrrole-2-acetic acid 2-(theophylline-7-yl)ethyl ester 40V, Positive-QTOF	splash10-002f-8419200000-ba913c9a1bc4211af1ec	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-5-(4-benzoyl)pyrrole-2-acetic acid 2-(theophylline-7-yl)ethyl ester 10V, Negative-QTOF	splash10-03di-0100900000-b3e43e7518c7a790515c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-5-(4-benzoyl)pyrrole-2-acetic acid 2-(theophylline-7-yl)ethyl ester 20V, Negative-QTOF	splash10-03dl-1454900000-4d33d7948670e61f8ccf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-5-(4-benzoyl)pyrrole-2-acetic acid 2-(theophylline-7-yl)ethyl ester 40V, Negative-QTOF	splash10-0006-5941400000-1f1b4e54f66db1e062e7	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

2338675

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3080969

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 1-Methyl-5-(4-benzoyl)pyrrole-2-acetic acid 2-(theophylline-7-yl)ethyl ester (HMDB0254399)

MOL for HMDB0254399 (1-Methyl-5-(4-benzoyl)pyrrole-2-acetic acid 2-(theophylline-7-yl)ethyl ester)

3D MOL for HMDB0254399 (1-Methyl-5-(4-benzoyl)pyrrole-2-acetic acid 2-(theophylline-7-yl)ethyl ester)

3D SDF for HMDB0254399 (1-Methyl-5-(4-benzoyl)pyrrole-2-acetic acid 2-(theophylline-7-yl)ethyl ester)

3D-SDF for HMDB0254399 (1-Methyl-5-(4-benzoyl)pyrrole-2-acetic acid 2-(theophylline-7-yl)ethyl ester)

PDB for HMDB0254399 (1-Methyl-5-(4-benzoyl)pyrrole-2-acetic acid 2-(theophylline-7-yl)ethyl ester)

3D PDB for HMDB0254399 (1-Methyl-5-(4-benzoyl)pyrrole-2-acetic acid 2-(theophylline-7-yl)ethyl ester)

SMILES for HMDB0254399 (1-Methyl-5-(4-benzoyl)pyrrole-2-acetic acid 2-(theophylline-7-yl)ethyl ester)

INCHI for HMDB0254399 (1-Methyl-5-(4-benzoyl)pyrrole-2-acetic acid 2-(theophylline-7-yl)ethyl ester)

Structure for HMDB0254399 (1-Methyl-5-(4-benzoyl)pyrrole-2-acetic acid 2-(theophylline-7-yl)ethyl ester)

3D Structure for HMDB0254399 (1-Methyl-5-(4-benzoyl)pyrrole-2-acetic acid 2-(theophylline-7-yl)ethyl ester)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra