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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:03:00 UTC

Update Date

2021-09-26 23:02:36 UTC

HMDB ID

HMDB0250893

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-(4-(7-Diethylamino 4-methylcoumarin-3-yl)phenyl)iodoacetamide

Description

DCIA, also known as DEMCPI, belongs to the class of organic compounds known as isoflav-3-enones. These are flavonoids with a structure based on an isoflav-3-ene skeleton bearing an oxo-group at position C2. Based on a literature review very few articles have been published on DCIA. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(4-(7-diethylamino 4-methylcoumarin-3-yl)phenyl)iodoacetamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(4-(7-Diethylamino 4-methylcoumarin-3-yl)phenyl)iodoacetamide 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


  Mrv1652309112110032D          

 28 30  0  0  0  0            999 V2000
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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
  3  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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  8 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  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
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END

HMDB0250893
     RDKit          3D
N-(4-(7-Diethylamino 4-methylcoumarin-3-yl)phenyl)iodoacetamide
 51 53  0  0  0  0  0  0  0  0999 V2000
   -6.2100    0.3415   -2.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8521   -1.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0685   -0.1959   -0.5131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9843   -1.2419   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8884   -0.6632    1.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6775   -0.2124   -0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1077   -1.1355    0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7627   -1.2033    0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9460   -0.3112    0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4262   -0.3920    0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9615   -1.4095    1.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334    0.4942   -0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6758    0.4871   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1850    1.1722    1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5218    1.2365    1.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4302    0.5716    0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8125    0.6567    0.8544 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8696    0.0483    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6984   -0.6584   -0.8505 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2695    0.2777    0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6226   -0.7668   -0.5576 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.9398   -0.1166   -0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5706   -0.1620   -0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265    1.3988   -1.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015    2.2109   -1.6763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6619    1.4532   -1.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4769    0.6056   -0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8494    0.6656   -0.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7817   -0.6611   -2.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9346    1.0607   -3.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3121    0.2184   -2.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0406    1.7071   -1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6266    1.2178   -0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4637   -2.1359    0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6493   -1.4738   -0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2468   -1.4543    1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3328    0.1009    1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7344   -0.1056    0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7478   -1.8360    1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3147   -1.9244    1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9404   -2.4347    0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623   -1.3396    2.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0348   -1.1647    1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4800    1.7005    1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9035    1.7897    2.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0957    1.2390    1.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3257    0.0495    1.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4679    1.3758    0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5588   -0.6478   -1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1978   -0.7074   -1.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1776    1.4228   -1.6296 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
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 16 22  1  0
 22 23  2  0
 12 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 28  6  1  0
 27  9  1  0
 23 13  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  5 38  1  0
  7 39  1  0
  8 40  1  0
 11 41  1  0
 11 42  1  0
 11 43  1  0
 14 44  1  0
 15 45  1  0
 17 46  1  0
 20 47  1  0
 20 48  1  0
 22 49  1  0
 23 50  1  0
 28 51  1  0
M  END


  Mrv1652309112110032D          

 28 30  0  0  0  0            999 V2000
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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
  3  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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  8 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  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
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250893

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(CC)C1=CC2=C(C=C1)C(C)=C(C(=O)O2)C1=CC=C(NC(=O)CI)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H23IN2O3/c1-4-25(5-2)17-10-11-18-14(3)21(22(27)28-19(18)12-17)15-6-8-16(9-7-15)24-20(26)13-23/h6-12H,4-5,13H2,1-3H3,(H,24,26)

> <INCHI_KEY>
WIXAQXKQLNRFDF-UHFFFAOYSA-N

> <FORMULA>
C22H23IN2O3

> <MOLECULAR_WEIGHT>
490.341

> <EXACT_MASS>
490.07534

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
47.20504141230657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{4-[7-(diethylamino)-4-methyl-2-oxo-2H-chromen-3-yl]phenyl}-2-iodoacetamide

> <ALOGPS_LOGP>
5.13

> <JCHEM_LOGP>
4.755773019333334

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.384956894085008

> <JCHEM_PKA_STRONGEST_BASIC>
4.194923176312853

> <JCHEM_POLAR_SURFACE_AREA>
58.64

> <JCHEM_REFRACTIVITY>
122.15530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{4-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]phenyl}-2-iodoacetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250893
     RDKit          3D
N-(4-(7-Diethylamino 4-methylcoumarin-3-yl)phenyl)iodoacetamide
 51 53  0  0  0  0  0  0  0  0999 V2000
   -6.2100    0.3415   -2.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8521   -1.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0685   -0.1959   -0.5131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9843   -1.2419   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8884   -0.6632    1.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6775   -0.2124   -0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1077   -1.1355    0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7627   -1.2033    0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9460   -0.3112    0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4262   -0.3920    0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9615   -1.4095    1.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334    0.4942   -0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6758    0.4871   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1850    1.1722    1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5218    1.2365    1.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4302    0.5716    0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8125    0.6567    0.8544 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8696    0.0483    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6984   -0.6584   -0.8505 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2695    0.2777    0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6226   -0.7668   -0.5576 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.9398   -0.1166   -0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5706   -0.1620   -0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265    1.3988   -1.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015    2.2109   -1.6763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6619    1.4532   -1.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4769    0.6056   -0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8494    0.6656   -0.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7817   -0.6611   -2.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9346    1.0607   -3.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3121    0.2184   -2.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0406    1.7071   -1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6266    1.2178   -0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4637   -2.1359    0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6493   -1.4738   -0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2468   -1.4543    1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3328    0.1009    1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7344   -0.1056    0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7478   -1.8360    1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3147   -1.9244    1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9404   -2.4347    0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623   -1.3396    2.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0348   -1.1647    1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4800    1.7005    1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9035    1.7897    2.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0957    1.2390    1.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3257    0.0495    1.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4679    1.3758    0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5588   -0.6478   -1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1978   -0.7074   -1.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1776    1.4228   -1.6296 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
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 16 22  1  0
 22 23  2  0
 12 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 28  6  1  0
 27  9  1  0
 23 13  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  5 38  1  0
  7 39  1  0
  8 40  1  0
 11 41  1  0
 11 42  1  0
 11 43  1  0
 14 44  1  0
 15 45  1  0
 17 46  1  0
 20 47  1  0
 20 48  1  0
 22 49  1  0
 23 50  1  0
 28 51  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      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -2.667  -3.080   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       9.336   2.310   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   27  I   UNK     0      10.669   6.160   0.000  0.00  0.00           I+0
HETATM   28  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   16                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    9   13   28                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    8                                                       
CONECT   17   13   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26                                                            
CONECT   28   12                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0250893
HETATM    1  C1  UNL     1      -6.210   0.341  -2.618  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.716   0.852  -1.270  1.00  0.00           C  
HETATM    3  N1  UNL     1      -5.069  -0.196  -0.513  1.00  0.00           N  
HETATM    4  C3  UNL     1      -5.984  -1.242  -0.036  1.00  0.00           C  
HETATM    5  C4  UNL     1      -6.888  -0.663   1.020  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.677  -0.212  -0.282  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.108  -1.135   0.590  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.763  -1.203   0.832  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.946  -0.311   0.176  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.426  -0.392   0.432  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.962  -1.409   1.377  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.233   0.494  -0.221  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.676   0.487  -0.006  1.00  0.00           C  
HETATM   14  C13 UNL     1       3.185   1.172   1.071  1.00  0.00           C  
HETATM   15  C14 UNL     1       4.522   1.237   1.367  1.00  0.00           C  
HETATM   16  C15 UNL     1       5.430   0.572   0.532  1.00  0.00           C  
HETATM   17  N2  UNL     1       6.812   0.657   0.854  1.00  0.00           N  
HETATM   18  C16 UNL     1       7.870   0.048   0.160  1.00  0.00           C  
HETATM   19  O1  UNL     1       7.698  -0.658  -0.851  1.00  0.00           O  
HETATM   20  C17 UNL     1       9.270   0.278   0.683  1.00  0.00           C  
HETATM   21  I1  UNL     1      10.623  -0.767  -0.558  1.00  0.00           I  
HETATM   22  C18 UNL     1       4.940  -0.117  -0.546  1.00  0.00           C  
HETATM   23  C19 UNL     1       3.571  -0.162  -0.819  1.00  0.00           C  
HETATM   24  C20 UNL     1       0.626   1.399  -1.081  1.00  0.00           C  
HETATM   25  O2  UNL     1       1.402   2.211  -1.676  1.00  0.00           O  
HETATM   26  O3  UNL     1      -0.662   1.453  -1.303  1.00  0.00           O  
HETATM   27  C21 UNL     1      -1.477   0.606  -0.684  1.00  0.00           C  
HETATM   28  C22 UNL     1      -2.849   0.666  -0.923  1.00  0.00           C  
HETATM   29  H1  UNL     1      -5.782  -0.661  -2.791  1.00  0.00           H  
HETATM   30  H2  UNL     1      -5.935   1.061  -3.426  1.00  0.00           H  
HETATM   31  H3  UNL     1      -7.312   0.218  -2.612  1.00  0.00           H  
HETATM   32  H4  UNL     1      -5.041   1.707  -1.348  1.00  0.00           H  
HETATM   33  H5  UNL     1      -6.627   1.218  -0.718  1.00  0.00           H  
HETATM   34  H6  UNL     1      -5.464  -2.136   0.263  1.00  0.00           H  
HETATM   35  H7  UNL     1      -6.649  -1.474  -0.920  1.00  0.00           H  
HETATM   36  H8  UNL     1      -7.247  -1.454   1.729  1.00  0.00           H  
HETATM   37  H9  UNL     1      -6.333   0.101   1.638  1.00  0.00           H  
HETATM   38  H10 UNL     1      -7.734  -0.106   0.558  1.00  0.00           H  
HETATM   39  H11 UNL     1      -3.748  -1.836   1.116  1.00  0.00           H  
HETATM   40  H12 UNL     1      -1.315  -1.924   1.520  1.00  0.00           H  
HETATM   41  H13 UNL     1       0.940  -2.435   0.957  1.00  0.00           H  
HETATM   42  H14 UNL     1       0.462  -1.340   2.364  1.00  0.00           H  
HETATM   43  H15 UNL     1       2.035  -1.165   1.540  1.00  0.00           H  
HETATM   44  H16 UNL     1       2.480   1.700   1.734  1.00  0.00           H  
HETATM   45  H17 UNL     1       4.903   1.790   2.234  1.00  0.00           H  
HETATM   46  H18 UNL     1       7.096   1.239   1.713  1.00  0.00           H  
HETATM   47  H19 UNL     1       9.326   0.049   1.745  1.00  0.00           H  
HETATM   48  H20 UNL     1       9.468   1.376   0.532  1.00  0.00           H  
HETATM   49  H21 UNL     1       5.559  -0.648  -1.225  1.00  0.00           H  
HETATM   50  H22 UNL     1       3.198  -0.707  -1.676  1.00  0.00           H  
HETATM   51  H23 UNL     1      -3.178   1.423  -1.630  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4    6
CONECT    4    5   34   35
CONECT    5   36   37   38
CONECT    6    7    7   28
CONECT    7    8   39
CONECT    8    9    9   40
CONECT    9   10   27
CONECT   10   11   12   12
CONECT   11   41   42   43
CONECT   12   13   24
CONECT   13   14   14   23
CONECT   14   15   44
CONECT   15   16   16   45
CONECT   16   17   22
CONECT   17   18   46
CONECT   18   19   19   20
CONECT   20   21   47   48
CONECT   22   23   23   49
CONECT   23   50
CONECT   24   25   25   26
CONECT   26   27
CONECT   27   28   28
CONECT   28   51
END

HMDB0250893
     RDKit          3D
N-(4-(7-Diethylamino 4-methylcoumarin-3-yl)phenyl)iodoacetamide
 51 53  0  0  0  0  0  0  0  0999 V2000
   -6.2100    0.3415   -2.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8521   -1.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0685   -0.1959   -0.5131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9843   -1.2419   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8884   -0.6632    1.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6775   -0.2124   -0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1077   -1.1355    0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7627   -1.2033    0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9460   -0.3112    0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4262   -0.3920    0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9615   -1.4095    1.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334    0.4942   -0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6758    0.4871   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1850    1.1722    1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5218    1.2365    1.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4302    0.5716    0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8125    0.6567    0.8544 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8696    0.0483    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6984   -0.6584   -0.8505 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2695    0.2777    0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6226   -0.7668   -0.5576 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.9398   -0.1166   -0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5706   -0.1620   -0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265    1.3988   -1.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015    2.2109   -1.6763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6619    1.4532   -1.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4769    0.6056   -0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8494    0.6656   -0.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7817   -0.6611   -2.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9346    1.0607   -3.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3121    0.2184   -2.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0406    1.7071   -1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6266    1.2178   -0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4637   -2.1359    0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6493   -1.4738   -0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2468   -1.4543    1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3328    0.1009    1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7344   -0.1056    0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7478   -1.8360    1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3147   -1.9244    1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9404   -2.4347    0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623   -1.3396    2.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0348   -1.1647    1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4800    1.7005    1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9035    1.7897    2.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0957    1.2390    1.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3257    0.0495    1.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4679    1.3758    0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5588   -0.6478   -1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1978   -0.7074   -1.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1776    1.4228   -1.6296 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
  3  6  1  0
  6  7  2  0
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 23 50  1  0
 28 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-(Diethylamino)-3-(4-((iodoacetyl)amino)phenyl)-4-methylcoumarin	MeSH
DEMCPI	MeSH
N-(4-(7-Diethylamino 4-methylcoumarin-3-yl)phenyl)iodoacetamide	MeSH

Chemical Formula

C₂₂H₂₃IN₂O₃

Average Molecular Weight

490.341

Monoisotopic Molecular Weight

490.07534

IUPAC Name

N-{4-[7-(diethylamino)-4-methyl-2-oxo-2H-chromen-3-yl]phenyl}-2-iodoacetamide

Traditional Name

N-{4-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]phenyl}-2-iodoacetamide

CAS Registry Number

Not Available

SMILES

CCN(CC)C1=CC2=C(C=C1)C(C)=C(C(=O)O2)C1=CC=C(NC(=O)CI)C=C1

InChI Identifier

InChI=1S/C22H23IN2O3/c1-4-25(5-2)17-10-11-18-14(3)21(22(27)28-19(18)12-17)15-6-8-16(9-7-15)24-20(26)13-23/h6-12H,4-5,13H2,1-3H3,(H,24,26)

InChI Key

WIXAQXKQLNRFDF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflav-3-enones. These are flavonoids with a structure based on an isoflav-3-ene skeleton bearing an oxo-group at position C2.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflav-3-enes

Direct Parent

Isoflav-3-enones

Alternative Parents

Substituents

Isoflav-3-enone skeleton
Coumarin
Benzopyran
1-benzopyran
Anilide
Dialkylarylamine
Tertiary aliphatic/aromatic amine
N-arylamide
Pyranone
Monocyclic benzene moiety
Pyran
Benzenoid
Heteroaromatic compound
Amino acid or derivatives
Carboxamide group
Lactone
Secondary carboxylic acid amide
Tertiary amine
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Organohalogen compound
Amine
Organic oxide
Organopnictogen compound
Organoiodide
Alkyl iodide
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Alkyl halide
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	5.13	ALOGPS
logP	4.76	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	13.38	ChemAxon
pKa (Strongest Basic)	4.19	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	58.64 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	122.16 m³·mol⁻¹	ChemAxon
Polarizability	47.21 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	205.837	30932474
DeepCCS	[M-H]-	203.479	30932474
DeepCCS	[M-2H]-	237.565	30932474
DeepCCS	[M+Na]+	212.641	30932474
AllCCS	[M+H]+	208.3	32859911
AllCCS	[M+H-H2O]+	206.0	32859911
AllCCS	[M+NH4]+	210.4	32859911
AllCCS	[M+Na]+	211.0	32859911
AllCCS	[M-H]-	194.3	32859911
AllCCS	[M+Na-2H]-	194.7	32859911
AllCCS	[M+HCOO]-	195.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(4-(7-Diethylamino 4-methylcoumarin-3-yl)phenyl)iodoacetamide	CCN(CC)C1=CC2=C(C=C1)C(C)=C(C(=O)O2)C1=CC=C(NC(=O)CI)C=C1	4156.5	Standard polar	33892256
N-(4-(7-Diethylamino 4-methylcoumarin-3-yl)phenyl)iodoacetamide	CCN(CC)C1=CC2=C(C=C1)C(C)=C(C(=O)O2)C1=CC=C(NC(=O)CI)C=C1	3763.8	Standard non polar	33892256
N-(4-(7-Diethylamino 4-methylcoumarin-3-yl)phenyl)iodoacetamide	CCN(CC)C1=CC2=C(C=C1)C(C)=C(C(=O)O2)C1=CC=C(NC(=O)CI)C=C1	4207.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(4-(7-Diethylamino 4-methylcoumarin-3-yl)phenyl)iodoacetamide,1TMS,isomer #1	CCN(CC)C1=CC=C2C(C)=C(C3=CC=C(N(C(=O)CI)[Si](C)(C)C)C=C3)C(=O)OC2=C1	3523.7	Semi standard non polar	33892256
N-(4-(7-Diethylamino 4-methylcoumarin-3-yl)phenyl)iodoacetamide,1TMS,isomer #1	CCN(CC)C1=CC=C2C(C)=C(C3=CC=C(N(C(=O)CI)[Si](C)(C)C)C=C3)C(=O)OC2=C1	3235.6	Standard non polar	33892256
N-(4-(7-Diethylamino 4-methylcoumarin-3-yl)phenyl)iodoacetamide,1TMS,isomer #1	CCN(CC)C1=CC=C2C(C)=C(C3=CC=C(N(C(=O)CI)[Si](C)(C)C)C=C3)C(=O)OC2=C1	3890.1	Standard polar	33892256
N-(4-(7-Diethylamino 4-methylcoumarin-3-yl)phenyl)iodoacetamide,1TBDMS,isomer #1	CCN(CC)C1=CC=C2C(C)=C(C3=CC=C(N(C(=O)CI)[Si](C)(C)C(C)(C)C)C=C3)C(=O)OC2=C1	3764.7	Semi standard non polar	33892256
N-(4-(7-Diethylamino 4-methylcoumarin-3-yl)phenyl)iodoacetamide,1TBDMS,isomer #1	CCN(CC)C1=CC=C2C(C)=C(C3=CC=C(N(C(=O)CI)[Si](C)(C)C(C)(C)C)C=C3)C(=O)OC2=C1	3448.7	Standard non polar	33892256
N-(4-(7-Diethylamino 4-methylcoumarin-3-yl)phenyl)iodoacetamide,1TBDMS,isomer #1	CCN(CC)C1=CC=C2C(C)=C(C3=CC=C(N(C(=O)CI)[Si](C)(C)C(C)(C)C)C=C3)C(=O)OC2=C1	3923.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-(7-Diethylamino 4-methylcoumarin-3-yl)phenyl)iodoacetamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-03ka-0005900000-e8f71513c144aecff64b	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-(7-Diethylamino 4-methylcoumarin-3-yl)phenyl)iodoacetamide 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 - N-(4-(7-Diethylamino 4-methylcoumarin-3-yl)phenyl)iodoacetamide 10V, Positive-QTOF	splash10-0006-0000900000-10a6d220a8a176ccddac	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-(7-Diethylamino 4-methylcoumarin-3-yl)phenyl)iodoacetamide 20V, Positive-QTOF	splash10-0006-0000900000-1263cd3ca98de95a93fe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-(7-Diethylamino 4-methylcoumarin-3-yl)phenyl)iodoacetamide 40V, Positive-QTOF	splash10-0j6u-1190200000-32e2dd0897e5f90cdbf7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-(7-Diethylamino 4-methylcoumarin-3-yl)phenyl)iodoacetamide 10V, Negative-QTOF	splash10-000i-0000900000-dbaf18bbfecd5d811dfa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-(7-Diethylamino 4-methylcoumarin-3-yl)phenyl)iodoacetamide 20V, Negative-QTOF	splash10-02a9-0013900000-90d7912266dc1de26973	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-(7-Diethylamino 4-methylcoumarin-3-yl)phenyl)iodoacetamide 40V, Negative-QTOF	splash10-004l-3758900000-0cc219c73ca3a60e3527	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

C00014883

Chemspider ID

113144

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

DCIA

METLIN ID

Not Available

PubChem Compound

127530

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 N-(4-(7-Diethylamino 4-methylcoumarin-3-yl)phenyl)iodoacetamide (HMDB0250893)

MOL for HMDB0250893 (N-(4-(7-Diethylamino 4-methylcoumarin-3-yl)phenyl)iodoacetamide)

3D MOL for HMDB0250893 (N-(4-(7-Diethylamino 4-methylcoumarin-3-yl)phenyl)iodoacetamide)

3D SDF for HMDB0250893 (N-(4-(7-Diethylamino 4-methylcoumarin-3-yl)phenyl)iodoacetamide)

3D-SDF for HMDB0250893 (N-(4-(7-Diethylamino 4-methylcoumarin-3-yl)phenyl)iodoacetamide)

PDB for HMDB0250893 (N-(4-(7-Diethylamino 4-methylcoumarin-3-yl)phenyl)iodoacetamide)

3D PDB for HMDB0250893 (N-(4-(7-Diethylamino 4-methylcoumarin-3-yl)phenyl)iodoacetamide)

SMILES for HMDB0250893 (N-(4-(7-Diethylamino 4-methylcoumarin-3-yl)phenyl)iodoacetamide)

INCHI for HMDB0250893 (N-(4-(7-Diethylamino 4-methylcoumarin-3-yl)phenyl)iodoacetamide)

Structure for HMDB0250893 (N-(4-(7-Diethylamino 4-methylcoumarin-3-yl)phenyl)iodoacetamide)

3D Structure for HMDB0250893 (N-(4-(7-Diethylamino 4-methylcoumarin-3-yl)phenyl)iodoacetamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra