Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:21:42 UTC

Update Date

2021-09-26 23:03:59 UTC

HMDB ID

HMDB0251766

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Emapunil

Description

Emapunil belongs to the class of organic compounds known as purinones. These are purines in which the purine moiety bears a C=O group. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. Based on a literature review a significant number of articles have been published on Emapunil. This compound has been identified in human blood as reported by (PMID: 31557052 ). Emapunil is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Emapunil 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


  Mrv1652310211601322D          

 30 33  0  0  0  0            999 V2000
   -0.1014   -3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083   -3.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604   -3.1062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673   -3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223   -4.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9702   -4.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2252   -5.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0321   -5.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842   -5.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292   -4.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575   -1.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   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  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 19 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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 14 28  1  0  0  0  0
 28 29  2  0  0  0  0
 27 30  1  0  0  0  0
M  END

HMDB0251766
     RDKit          3D
Emapunil
 53 56  0  0  0  0  0  0  0  0999 V2000
    3.6167    1.5881    1.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1991    1.6934    0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5411    0.4944   -0.2227 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291   -0.5748   -0.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8873   -1.5241    0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1462   -2.5892    0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6974   -3.4574    1.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9742   -3.2826    2.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6914   -2.1950    1.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1690   -1.3218    0.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487    0.3618   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6162   -0.7118   -0.5307 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3094    1.3961    0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5940    1.9498   -0.4321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    2.9917   -1.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6037    3.7605   -1.3214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5266    3.1330   -1.9797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7525    4.1383   -2.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3980    2.1652   -1.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6718    1.8120   -2.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2694    0.7583   -1.4749 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7149   -0.0032   -0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4274   -1.1350    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6971   -1.4307   -0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4276   -2.4878    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8606   -3.2847    1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5902   -3.0050    1.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8707   -1.9472    1.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4779    0.3487   -0.1110 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8272    1.3999   -0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936    2.6129    2.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8845    0.9194    2.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6536    1.2457    1.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5112    2.5429    0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1243    1.8911   -0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7036   -1.0565   -1.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839   -0.1087   -1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439   -2.7807    0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0740   -4.2784    1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3968   -3.9587    2.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6846   -2.0310    1.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7507   -0.4849    0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2924    0.8395    1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8773    2.1311    1.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2497    5.0555   -2.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7921    4.3919   -3.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4256    3.7313   -3.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1253    2.4045   -2.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1931   -0.8267   -1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4350   -2.6914   -0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4201   -4.1267    1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1015   -3.6089    2.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8696   -1.7593    1.4193 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  3 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 22 29  1  0
 29 30  2  0
 10  5  1  0
 30 14  1  0
 30 19  1  0
 28 23  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  4 36  1  0
  4 37  1  0
  6 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 13 43  1  0
 13 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 20 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
M  END


  Mrv1652310211601322D          

 30 33  0  0  0  0            999 V2000
   -0.1014   -3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083   -3.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604   -3.1062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673   -3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223   -4.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9702   -4.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2252   -5.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0321   -5.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842   -5.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292   -4.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575   -1.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   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  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 19 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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 14 28  1  0  0  0  0
 28 29  2  0  0  0  0
 27 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251766

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(CC1=CC=CC=C1)C(=O)CN1C(=O)N(C)C2=CN=C(N=C12)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H23N5O2/c1-3-27(15-17-10-6-4-7-11-17)20(29)16-28-22-19(26(2)23(28)30)14-24-21(25-22)18-12-8-5-9-13-18/h4-14H,3,15-16H2,1-2H3

> <INCHI_KEY>
NBMBIEOUVBHEBM-UHFFFAOYSA-N

> <FORMULA>
C23H23N5O2

> <MOLECULAR_WEIGHT>
401.47

> <EXACT_MASS>
401.185175001

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
42.991260533043125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-benzyl-N-ethyl-2-(7-methyl-8-oxo-2-phenyl-8,9-dihydro-7H-purin-9-yl)acetamide

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
4.082033602999999

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.134891619036999

> <JCHEM_PKA_STRONGEST_BASIC>
0.4170733499994022

> <JCHEM_POLAR_SURFACE_AREA>
69.64000000000001

> <JCHEM_REFRACTIVITY>
125.67690000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
emapunil

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251766
     RDKit          3D
Emapunil
 53 56  0  0  0  0  0  0  0  0999 V2000
    3.6167    1.5881    1.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1991    1.6934    0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5411    0.4944   -0.2227 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291   -0.5748   -0.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8873   -1.5241    0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1462   -2.5892    0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6974   -3.4574    1.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9742   -3.2826    2.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6914   -2.1950    1.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1690   -1.3218    0.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487    0.3618   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6162   -0.7118   -0.5307 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3094    1.3961    0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5940    1.9498   -0.4321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    2.9917   -1.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6037    3.7605   -1.3214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5266    3.1330   -1.9797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7525    4.1383   -2.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3980    2.1652   -1.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6718    1.8120   -2.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2694    0.7583   -1.4749 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7149   -0.0032   -0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4274   -1.1350    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6971   -1.4307   -0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4276   -2.4878    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8606   -3.2847    1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5902   -3.0050    1.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8707   -1.9472    1.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4779    0.3487   -0.1110 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8272    1.3999   -0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936    2.6129    2.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8845    0.9194    2.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6536    1.2457    1.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5112    2.5429    0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1243    1.8911   -0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7036   -1.0565   -1.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839   -0.1087   -1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439   -2.7807    0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0740   -4.2784    1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3968   -3.9587    2.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6846   -2.0310    1.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7507   -0.4849    0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2924    0.8395    1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8773    2.1311    1.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2497    5.0555   -2.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7921    4.3919   -3.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4256    3.7313   -3.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1253    2.4045   -2.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1931   -0.8267   -1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4350   -2.6914   -0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4201   -4.1267    1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1015   -3.6089    2.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8696   -1.7593    1.4193 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  3 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 22 29  1  0
 29 30  2  0
 10  5  1  0
 30 14  1  0
 30 19  1  0
 28 23  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  4 36  1  0
  4 37  1  0
  6 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 13 43  1  0
 13 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 20 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
M  END

HEADER    PROTEIN                                 21-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-OCT-16         0                                  
HETATM    1  C   UNK     0      -0.189  -6.622   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.696  -6.943   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -2.726  -5.798   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -4.232  -6.118   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.708  -7.583   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.678  -8.727   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.154 -10.192   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.660 -10.512   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.690  -9.368   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.215  -7.903   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.250  -4.334   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.281  -3.189   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.744  -4.013   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       3.864  -0.533   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       2.530  -2.843   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       5.198  -2.843   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.531  -2.073   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.865  -2.843   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.865  -4.383   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.531  -5.153   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.198  -4.383   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.713  -1.303   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    3   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   28                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   27                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   15                                                       
CONECT   21   19   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   16   28   30                                                  
CONECT   28   27   14   29                                                  
CONECT   29   28                                                            
CONECT   30   27                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0251766
HETATM    1  C1  UNL     1       3.617   1.588   1.699  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.199   1.693   0.252  1.00  0.00           C  
HETATM    3  N1  UNL     1       2.541   0.494  -0.223  1.00  0.00           N  
HETATM    4  C3  UNL     1       3.329  -0.575  -0.843  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.887  -1.524   0.139  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.146  -2.589   0.602  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.697  -3.457   1.536  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.974  -3.283   2.016  1.00  0.00           C  
HETATM    9  C8  UNL     1       5.691  -2.195   1.523  1.00  0.00           C  
HETATM   10  C9  UNL     1       5.169  -1.322   0.599  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.149   0.362  -0.081  1.00  0.00           C  
HETATM   12  O1  UNL     1       0.616  -0.712  -0.531  1.00  0.00           O  
HETATM   13  C11 UNL     1       0.309   1.396   0.557  1.00  0.00           C  
HETATM   14  N2  UNL     1      -0.594   1.950  -0.432  1.00  0.00           N  
HETATM   15  C12 UNL     1      -0.401   2.992  -1.224  1.00  0.00           C  
HETATM   16  O2  UNL     1       0.604   3.760  -1.321  1.00  0.00           O  
HETATM   17  N3  UNL     1      -1.527   3.133  -1.980  1.00  0.00           N  
HETATM   18  C13 UNL     1      -1.752   4.138  -2.982  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.398   2.165  -1.635  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.672   1.812  -2.048  1.00  0.00           C  
HETATM   21  N4  UNL     1      -4.269   0.758  -1.475  1.00  0.00           N  
HETATM   22  C16 UNL     1      -3.715  -0.003  -0.505  1.00  0.00           C  
HETATM   23  C17 UNL     1      -4.427  -1.135   0.077  1.00  0.00           C  
HETATM   24  C18 UNL     1      -5.697  -1.431  -0.346  1.00  0.00           C  
HETATM   25  C19 UNL     1      -6.428  -2.488   0.149  1.00  0.00           C  
HETATM   26  C20 UNL     1      -5.861  -3.285   1.112  1.00  0.00           C  
HETATM   27  C21 UNL     1      -4.590  -3.005   1.550  1.00  0.00           C  
HETATM   28  C22 UNL     1      -3.871  -1.947   1.048  1.00  0.00           C  
HETATM   29  N5  UNL     1      -2.478   0.349  -0.111  1.00  0.00           N  
HETATM   30  C23 UNL     1      -1.827   1.400  -0.652  1.00  0.00           C  
HETATM   31  H1  UNL     1       3.494   2.613   2.157  1.00  0.00           H  
HETATM   32  H2  UNL     1       2.884   0.919   2.189  1.00  0.00           H  
HETATM   33  H3  UNL     1       4.654   1.246   1.756  1.00  0.00           H  
HETATM   34  H4  UNL     1       2.511   2.543   0.136  1.00  0.00           H  
HETATM   35  H5  UNL     1       4.124   1.891  -0.352  1.00  0.00           H  
HETATM   36  H6  UNL     1       2.704  -1.056  -1.610  1.00  0.00           H  
HETATM   37  H7  UNL     1       4.184  -0.109  -1.414  1.00  0.00           H  
HETATM   38  H8  UNL     1       2.144  -2.781   0.259  1.00  0.00           H  
HETATM   39  H9  UNL     1       3.074  -4.278   1.871  1.00  0.00           H  
HETATM   40  H10 UNL     1       5.397  -3.959   2.743  1.00  0.00           H  
HETATM   41  H11 UNL     1       6.685  -2.031   1.874  1.00  0.00           H  
HETATM   42  H12 UNL     1       5.751  -0.485   0.233  1.00  0.00           H  
HETATM   43  H13 UNL     1      -0.292   0.839   1.331  1.00  0.00           H  
HETATM   44  H14 UNL     1       0.877   2.131   1.127  1.00  0.00           H  
HETATM   45  H15 UNL     1      -2.250   5.055  -2.620  1.00  0.00           H  
HETATM   46  H16 UNL     1      -0.792   4.392  -3.485  1.00  0.00           H  
HETATM   47  H17 UNL     1      -2.426   3.731  -3.781  1.00  0.00           H  
HETATM   48  H18 UNL     1      -4.125   2.405  -2.812  1.00  0.00           H  
HETATM   49  H19 UNL     1      -6.193  -0.827  -1.108  1.00  0.00           H  
HETATM   50  H20 UNL     1      -7.435  -2.691  -0.211  1.00  0.00           H  
HETATM   51  H21 UNL     1      -6.420  -4.127   1.518  1.00  0.00           H  
HETATM   52  H22 UNL     1      -4.101  -3.609   2.310  1.00  0.00           H  
HETATM   53  H23 UNL     1      -2.870  -1.759   1.419  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   34   35
CONECT    3    4   11
CONECT    4    5   36   37
CONECT    5    6    6   10
CONECT    6    7   38
CONECT    7    8    8   39
CONECT    8    9   40
CONECT    9   10   10   41
CONECT   10   42
CONECT   11   12   12   13
CONECT   13   14   43   44
CONECT   14   15   30
CONECT   15   16   16   17
CONECT   17   18   19
CONECT   18   45   46   47
CONECT   19   20   20   30
CONECT   20   21   48
CONECT   21   22   22
CONECT   22   23   29
CONECT   23   24   24   28
CONECT   24   25   49
CONECT   25   26   26   50
CONECT   26   27   51
CONECT   27   28   28   52
CONECT   28   53
CONECT   29   30   30
END

HMDB0251766
     RDKit          3D
Emapunil
 53 56  0  0  0  0  0  0  0  0999 V2000
    3.6167    1.5881    1.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1991    1.6934    0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5411    0.4944   -0.2227 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291   -0.5748   -0.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8873   -1.5241    0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1462   -2.5892    0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6974   -3.4574    1.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9742   -3.2826    2.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6914   -2.1950    1.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1690   -1.3218    0.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487    0.3618   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6162   -0.7118   -0.5307 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3094    1.3961    0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5940    1.9498   -0.4321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    2.9917   -1.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6037    3.7605   -1.3214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5266    3.1330   -1.9797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7525    4.1383   -2.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3980    2.1652   -1.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6718    1.8120   -2.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2694    0.7583   -1.4749 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7149   -0.0032   -0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4274   -1.1350    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6971   -1.4307   -0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4276   -2.4878    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8606   -3.2847    1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5902   -3.0050    1.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8707   -1.9472    1.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4779    0.3487   -0.1110 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8272    1.3999   -0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936    2.6129    2.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8845    0.9194    2.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6536    1.2457    1.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5112    2.5429    0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1243    1.8911   -0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7036   -1.0565   -1.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839   -0.1087   -1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439   -2.7807    0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0740   -4.2784    1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3968   -3.9587    2.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6846   -2.0310    1.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7507   -0.4849    0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2924    0.8395    1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8773    2.1311    1.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2497    5.0555   -2.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7921    4.3919   -3.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4256    3.7313   -3.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1253    2.4045   -2.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1931   -0.8267   -1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4350   -2.6914   -0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4201   -4.1267    1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1015   -3.6089    2.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8696   -1.7593    1.4193 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  3 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 22 29  1  0
 29 30  2  0
 10  5  1  0
 30 14  1  0
 30 19  1  0
 28 23  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  4 36  1  0
  4 37  1  0
  6 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 13 43  1  0
 13 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 20 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-Benzyl-N-ethyl-2-(7,8-dihydro-7-methyl-8-oxo-2-phenyl-9H-purin-9-yl)acetamide	MeSH
AC-5216Emapunil	ChEMBL

Chemical Formula

C₂₃H₂₃N₅O₂

Average Molecular Weight

401.47

Monoisotopic Molecular Weight

401.185175001

IUPAC Name

N-benzyl-N-ethyl-2-(7-methyl-8-oxo-2-phenyl-8,9-dihydro-7H-purin-9-yl)acetamide

Traditional Name

emapunil

CAS Registry Number

Not Available

SMILES

CCN(CC1=CC=CC=C1)C(=O)CN1C(=O)N(C)C2=CN=C(N=C12)C1=CC=CC=C1

InChI Identifier

InChI=1S/C23H23N5O2/c1-3-27(15-17-10-6-4-7-11-17)20(29)16-28-22-19(26(2)23(28)30)14-24-21(25-22)18-12-8-5-9-13-18/h4-14H,3,15-16H2,1-2H3

InChI Key

NBMBIEOUVBHEBM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purinones. These are purines in which the purine moiety bears a C=O group. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

Purinones

Alternative Parents

Substituents

Purinone
Monocyclic benzene moiety
N-substituted imidazole
Benzenoid
Pyrimidine
Azole
Imidazole
Heteroaromatic compound
Tertiary carboxylic acid amide
Carboxamide group
Urea
Carboxylic acid derivative
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organonitrogen compound
Organooxygen 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	2.41	ALOGPS
logP	4.08	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	15.13	ChemAxon
pKa (Strongest Basic)	0.42	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	69.64 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	125.68 m³·mol⁻¹	ChemAxon
Polarizability	42.99 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-2H]-	223.022	30932474
DeepCCS	[M+Na]+	198.146	30932474
AllCCS	[M+H]+	197.4	32859911
AllCCS	[M+H-H2O]+	194.8	32859911
AllCCS	[M+NH4]+	199.8	32859911
AllCCS	[M+Na]+	200.5	32859911
AllCCS	[M-H]-	196.2	32859911
AllCCS	[M+Na-2H]-	196.1	32859911
AllCCS	[M+HCOO]-	196.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Emapunil	CCN(CC1=CC=CC=C1)C(=O)CN1C(=O)N(C)C2=CN=C(N=C12)C1=CC=CC=C1	4396.8	Standard polar	33892256
Emapunil	CCN(CC1=CC=CC=C1)C(=O)CN1C(=O)N(C)C2=CN=C(N=C12)C1=CC=CC=C1	3497.3	Standard non polar	33892256
Emapunil	CCN(CC1=CC=CC=C1)C(=O)CN1C(=O)N(C)C2=CN=C(N=C12)C1=CC=CC=C1	3618.9	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 - Emapunil GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9242000000-31a10794da49a8930a21	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emapunil 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 - Emapunil 10V, Positive-QTOF	splash10-0udl-5230900000-09961a878cce3201754e	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emapunil 20V, Positive-QTOF	splash10-0006-8491100000-0994b838cc459cf803d2	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emapunil 40V, Positive-QTOF	splash10-0006-9420000000-e60dff5d650e256c6809	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emapunil 10V, Negative-QTOF	splash10-0ufr-0162900000-84d63fd3564930ad0b1c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emapunil 20V, Negative-QTOF	splash10-0fb9-1593200000-7cfb4763bcb413f9b6f0	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emapunil 40V, Negative-QTOF	splash10-0a4i-1290000000-e22c7fb2b4d1e562c6b4	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emapunil 10V, Positive-QTOF	splash10-0udi-0010900000-0f9d04ab838aace7c25a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emapunil 20V, Positive-QTOF	splash10-004l-3090100000-8ca5d68f77b37858ebe5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emapunil 40V, Positive-QTOF	splash10-0006-7794100000-ac3de6c6757de7c3af3a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emapunil 10V, Negative-QTOF	splash10-0udi-0000900000-12ef41ab2025a912157d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emapunil 20V, Negative-QTOF	splash10-004i-1293300000-83969fcc4b44af79aa68	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emapunil 40V, Negative-QTOF	splash10-055k-1695000000-f9d79c86b096d96f772c	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

DB12666

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4938297

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Emapunil

METLIN ID

Not Available

PubChem Compound

6433109

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 Emapunil (HMDB0251766)

MOL for HMDB0251766 (Emapunil)

3D MOL for HMDB0251766 (Emapunil)

3D SDF for HMDB0251766 (Emapunil)

3D-SDF for HMDB0251766 (Emapunil)

PDB for HMDB0251766 (Emapunil)

3D PDB for HMDB0251766 (Emapunil)

SMILES for HMDB0251766 (Emapunil)

INCHI for HMDB0251766 (Emapunil)

Structure for HMDB0251766 (Emapunil)

3D Structure for HMDB0251766 (Emapunil)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra