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 08:26:18 UTC

Update Date

2021-09-26 23:02:58 UTC

HMDB ID

HMDB0251133

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Diamfenetide

Description

Diamfenetide, also known as acemidophen or coriban, belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group. Diamfenetide is a moderately basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Diamfenetide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Diamfenetide 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


  Mrv1572004221605122D          

 27 28  0  0  0  0            999 V2000
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -3.3000    0.0000 C   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   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  1  1  0  0  0  0
 16  2  1  0  0  0  0
 17  3  2  0  0  0  0
 17  4  1  0  0  0  0
 18  5  2  0  0  0  0
 18  6  1  0  0  0  0
 19  7  2  0  0  0  0
 19  8  1  0  0  0  0
 20  9  2  0  0  0  0
 20 10  1  0  0  0  0
 21 15  2  0  0  0  0
 21 17  1  4  0  0  0
 22 16  2  0  0  0  0
 22 18  1  4  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 11  1  0  0  0  0
 25 12  1  0  0  0  0
 26 13  1  0  0  0  0
 26 19  1  0  0  0  0
 27 14  1  0  0  0  0
 27 20  1  0  0  0  0
M  END

HMDB0251133
     RDKit          3D
Diamfenetide
 51 52  0  0  0  0  0  0  0  0999 V2000
   -9.4514    0.5028   -2.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3642    0.4460   -1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6540    0.2186    0.1163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1586    0.6078   -1.5777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1013    0.5550   -0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0204    1.4556    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9973    1.4040    1.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9740    0.4383    1.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9986    0.4666    2.2175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8851   -0.2660    2.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8688   -0.1134    1.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2476   -0.8681    1.5933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1670   -0.7802    0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6416    0.6105    0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736    0.7072   -0.6844 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8174    0.1929   -0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5489    0.4011   -1.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8262   -0.0754   -2.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4242   -0.7717   -1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7598   -1.2835   -1.1862 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7324   -0.7790   -0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4554    0.3323    0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9950   -1.2925   -0.6479 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7278   -0.9827    0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4208   -0.5047    0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0710   -0.4527    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1116   -0.3962   -0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4100    0.7655   -1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2990    1.2864   -2.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6127   -0.4772   -2.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1151   -0.3539    0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8137    2.2064    0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9437    2.1207    2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0599   -1.3598    2.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4309    0.0914    3.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723    0.9633    1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2427   -0.3863    0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5754   -1.0510   -0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9634   -1.5019    0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8186    1.3193    0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0526    0.9669    1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0979    0.9581   -2.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3347    0.1197   -2.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2705    1.0577    0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5361    0.8840    0.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2346   -0.1102    1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2819   -2.0663   -0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1868   -1.5396    0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9687   -0.7002    1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3337   -1.2357    0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1689   -1.1116   -1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 19 24  1  0
 24 25  2  0
  8 26  1  0
 26 27  2  0
 27  5  1  0
 25 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  6 32  1  0
  7 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 17 42  1  0
 18 43  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
M  END


  Mrv1572004221605122D          

 27 28  0  0  0  0            999 V2000
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -3.3000    0.0000 C   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   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  1  1  0  0  0  0
 16  2  1  0  0  0  0
 17  3  2  0  0  0  0
 17  4  1  0  0  0  0
 18  5  2  0  0  0  0
 18  6  1  0  0  0  0
 19  7  2  0  0  0  0
 19  8  1  0  0  0  0
 20  9  2  0  0  0  0
 20 10  1  0  0  0  0
 21 15  2  0  0  0  0
 21 17  1  4  0  0  0
 22 16  2  0  0  0  0
 22 18  1  4  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 11  1  0  0  0  0
 25 12  1  0  0  0  0
 26 13  1  0  0  0  0
 26 19  1  0  0  0  0
 27 14  1  0  0  0  0
 27 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251133

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)=NC1=CC=C(OCCOCCOC2=CC=C(C=C2)N=C(C)O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2O5/c1-15(23)21-17-3-7-19(8-4-17)26-13-11-25-12-14-27-20-9-5-18(6-10-20)22-16(2)24/h3-10H,11-14H2,1-2H3,(H,21,23)(H,22,24)

> <INCHI_KEY>
JNEZCZPNQCQCFK-UHFFFAOYSA-N

> <FORMULA>
C20H24N2O5

> <MOLECULAR_WEIGHT>
372.421

> <EXACT_MASS>
372.168521881

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
41.38944478503377

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{4-[2-(2-{4-[(1-hydroxyethylidene)amino]phenoxy}ethoxy)ethoxy]phenyl}ethanimidic acid

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
3.342982724333334

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.755998265943106

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.15403299527003

> <JCHEM_PKA_STRONGEST_BASIC>
1.7935813337665631

> <JCHEM_POLAR_SURFACE_AREA>
92.87000000000002

> <JCHEM_REFRACTIVITY>
105.35310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{4-[2-(2-{4-[(1-hydroxyethylidene)amino]phenoxy}ethoxy)ethoxy]phenyl}ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251133
     RDKit          3D
Diamfenetide
 51 52  0  0  0  0  0  0  0  0999 V2000
   -9.4514    0.5028   -2.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3642    0.4460   -1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6540    0.2186    0.1163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1586    0.6078   -1.5777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1013    0.5550   -0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0204    1.4556    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9973    1.4040    1.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9740    0.4383    1.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9986    0.4666    2.2175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8851   -0.2660    2.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8688   -0.1134    1.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2476   -0.8681    1.5933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1670   -0.7802    0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6416    0.6105    0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736    0.7072   -0.6844 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8174    0.1929   -0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5489    0.4011   -1.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8262   -0.0754   -2.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4242   -0.7717   -1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7598   -1.2835   -1.1862 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7324   -0.7790   -0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4554    0.3323    0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9950   -1.2925   -0.6479 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7278   -0.9827    0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4208   -0.5047    0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0710   -0.4527    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1116   -0.3962   -0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4100    0.7655   -1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2990    1.2864   -2.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6127   -0.4772   -2.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1151   -0.3539    0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8137    2.2064    0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9437    2.1207    2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0599   -1.3598    2.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4309    0.0914    3.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723    0.9633    1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2427   -0.3863    0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5754   -1.0510   -0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9634   -1.5019    0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8186    1.3193    0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0526    0.9669    1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0979    0.9581   -2.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3347    0.1197   -2.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2705    1.0577    0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5361    0.8840    0.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2346   -0.1102    1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2819   -2.0663   -0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1868   -1.5396    0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9687   -0.7002    1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3337   -1.2357    0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1689   -1.1116   -1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 19 24  1  0
 24 25  2  0
  8 26  1  0
 26 27  2  0
 27  5  1  0
 25 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  6 32  1  0
  7 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 17 42  1  0
 18 43  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.674  -6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.006  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.673  -3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.673  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.672  -1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.340  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.006  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.339  -1.540   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       6.668  -3.850   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      25.340  -3.850   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0       5.335  -1.540   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      24.006  -6.160   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      16.004  -1.540   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      20.005  -0.770   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   16                                                            
CONECT    3    7   17                                                       
CONECT    4    8   17                                                       
CONECT    5    9   18                                                       
CONECT    6   10   18                                                       
CONECT    7    3   19                                                       
CONECT    8    4   19                                                       
CONECT    9    5   20                                                       
CONECT   10    6   20                                                       
CONECT   11   13   25                                                       
CONECT   12   14   25                                                       
CONECT   13   11   26                                                       
CONECT   14   12   27                                                       
CONECT   15    1   21   23                                                  
CONECT   16    2   22   24                                                  
CONECT   17    3    4   21                                                  
CONECT   18    5    6   22                                                  
CONECT   19    7    8   26                                                  
CONECT   20    9   10   27                                                  
CONECT   21   15   17                                                       
CONECT   22   16   18                                                       
CONECT   23   15                                                            
CONECT   24   16                                                            
CONECT   25   11   12                                                       
CONECT   26   13   19                                                       
CONECT   27   14   20                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0251133
HETATM    1  C1  UNL     1      -9.451   0.503  -2.194  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.364   0.446  -1.205  1.00  0.00           C  
HETATM    3  O1  UNL     1      -8.654   0.219   0.116  1.00  0.00           O  
HETATM    4  N1  UNL     1      -7.159   0.608  -1.578  1.00  0.00           N  
HETATM    5  C3  UNL     1      -6.101   0.555  -0.632  1.00  0.00           C  
HETATM    6  C4  UNL     1      -6.020   1.456   0.407  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.997   1.404   1.321  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.974   0.438   1.259  1.00  0.00           C  
HETATM    9  O2  UNL     1      -2.999   0.467   2.217  1.00  0.00           O  
HETATM   10  C7  UNL     1      -1.885  -0.266   2.451  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.869  -0.113   1.329  1.00  0.00           C  
HETATM   12  O3  UNL     1       0.248  -0.868   1.593  1.00  0.00           O  
HETATM   13  C9  UNL     1       1.167  -0.780   0.560  1.00  0.00           C  
HETATM   14  C10 UNL     1       1.642   0.611   0.335  1.00  0.00           C  
HETATM   15  O4  UNL     1       2.574   0.707  -0.684  1.00  0.00           O  
HETATM   16  C11 UNL     1       3.817   0.193  -0.728  1.00  0.00           C  
HETATM   17  C12 UNL     1       4.549   0.401  -1.907  1.00  0.00           C  
HETATM   18  C13 UNL     1       5.826  -0.075  -2.059  1.00  0.00           C  
HETATM   19  C14 UNL     1       6.424  -0.772  -1.056  1.00  0.00           C  
HETATM   20  N2  UNL     1       7.760  -1.284  -1.186  1.00  0.00           N  
HETATM   21  C15 UNL     1       8.732  -0.779  -0.499  1.00  0.00           C  
HETATM   22  C16 UNL     1       8.455   0.332   0.425  1.00  0.00           C  
HETATM   23  O5  UNL     1       9.995  -1.293  -0.648  1.00  0.00           O  
HETATM   24  C17 UNL     1       5.728  -0.983   0.096  1.00  0.00           C  
HETATM   25  C18 UNL     1       4.421  -0.505   0.275  1.00  0.00           C  
HETATM   26  C19 UNL     1      -4.071  -0.453   0.216  1.00  0.00           C  
HETATM   27  C20 UNL     1      -5.112  -0.396  -0.710  1.00  0.00           C  
HETATM   28  H1  UNL     1     -10.410   0.765  -1.667  1.00  0.00           H  
HETATM   29  H2  UNL     1      -9.299   1.286  -2.964  1.00  0.00           H  
HETATM   30  H3  UNL     1      -9.613  -0.477  -2.688  1.00  0.00           H  
HETATM   31  H4  UNL     1      -8.115  -0.354   0.747  1.00  0.00           H  
HETATM   32  H5  UNL     1      -6.814   2.206   0.458  1.00  0.00           H  
HETATM   33  H6  UNL     1      -4.944   2.121   2.138  1.00  0.00           H  
HETATM   34  H7  UNL     1      -2.060  -1.360   2.616  1.00  0.00           H  
HETATM   35  H8  UNL     1      -1.431   0.091   3.421  1.00  0.00           H  
HETATM   36  H9  UNL     1      -0.572   0.963   1.380  1.00  0.00           H  
HETATM   37  H10 UNL     1      -1.243  -0.386   0.343  1.00  0.00           H  
HETATM   38  H11 UNL     1       0.575  -1.051  -0.375  1.00  0.00           H  
HETATM   39  H12 UNL     1       1.963  -1.502   0.707  1.00  0.00           H  
HETATM   40  H13 UNL     1       0.819   1.319   0.069  1.00  0.00           H  
HETATM   41  H14 UNL     1       2.053   0.967   1.330  1.00  0.00           H  
HETATM   42  H15 UNL     1       4.098   0.958  -2.735  1.00  0.00           H  
HETATM   43  H16 UNL     1       6.335   0.120  -2.993  1.00  0.00           H  
HETATM   44  H17 UNL     1       9.270   1.058   0.488  1.00  0.00           H  
HETATM   45  H18 UNL     1       7.536   0.884   0.127  1.00  0.00           H  
HETATM   46  H19 UNL     1       8.235  -0.110   1.423  1.00  0.00           H  
HETATM   47  H20 UNL     1      10.282  -2.066  -0.065  1.00  0.00           H  
HETATM   48  H21 UNL     1       6.187  -1.540   0.917  1.00  0.00           H  
HETATM   49  H22 UNL     1       3.969  -0.700   1.224  1.00  0.00           H  
HETATM   50  H23 UNL     1      -3.334  -1.236   0.111  1.00  0.00           H  
HETATM   51  H24 UNL     1      -5.169  -1.112  -1.529  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    4    4
CONECT    3   31
CONECT    4    5
CONECT    5    6    6   27
CONECT    6    7   32
CONECT    7    8    8   33
CONECT    8    9   26
CONECT    9   10
CONECT   10   11   34   35
CONECT   11   12   36   37
CONECT   12   13
CONECT   13   14   38   39
CONECT   14   15   40   41
CONECT   15   16
CONECT   16   17   17   25
CONECT   17   18   42
CONECT   18   19   19   43
CONECT   19   20   24
CONECT   20   21   21
CONECT   21   22   23
CONECT   22   44   45   46
CONECT   23   47
CONECT   24   25   25   48
CONECT   25   49
CONECT   26   27   27   50
CONECT   27   51
END

HMDB0251133
     RDKit          3D
Diamfenetide
 51 52  0  0  0  0  0  0  0  0999 V2000
   -9.4514    0.5028   -2.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3642    0.4460   -1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6540    0.2186    0.1163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1586    0.6078   -1.5777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1013    0.5550   -0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0204    1.4556    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9973    1.4040    1.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9740    0.4383    1.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9986    0.4666    2.2175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8851   -0.2660    2.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8688   -0.1134    1.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2476   -0.8681    1.5933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1670   -0.7802    0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6416    0.6105    0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736    0.7072   -0.6844 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8174    0.1929   -0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5489    0.4011   -1.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8262   -0.0754   -2.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4242   -0.7717   -1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7598   -1.2835   -1.1862 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7324   -0.7790   -0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4554    0.3323    0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9950   -1.2925   -0.6479 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7278   -0.9827    0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4208   -0.5047    0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0710   -0.4527    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1116   -0.3962   -0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4100    0.7655   -1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2990    1.2864   -2.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6127   -0.4772   -2.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1151   -0.3539    0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8137    2.2064    0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9437    2.1207    2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0599   -1.3598    2.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4309    0.0914    3.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723    0.9633    1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2427   -0.3863    0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5754   -1.0510   -0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9634   -1.5019    0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8186    1.3193    0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0526    0.9669    1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0979    0.9581   -2.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3347    0.1197   -2.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2705    1.0577    0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5361    0.8840    0.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2346   -0.1102    1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2819   -2.0663   -0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1868   -1.5396    0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9687   -0.7002    1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3337   -1.2357    0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1689   -1.1116   -1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 19 24  1  0
 24 25  2  0
  8 26  1  0
 26 27  2  0
 27  5  1  0
 25 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  6 32  1  0
  7 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 17 42  1  0
 18 43  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Acemidophen	MeSH
Coriban	MeSH
Di-(2-(4-acetamidophenoxy)ethyl) ether	MeSH
Diamphenethide	MeSH
Compound 68-198Diamphenethide	ChEMBL

Chemical Formula

C₂₀H₂₄N₂O₅

Average Molecular Weight

372.421

Monoisotopic Molecular Weight

372.168521881

IUPAC Name

N-{4-[2-(2-{4-[(1-hydroxyethylidene)amino]phenoxy}ethoxy)ethoxy]phenyl}ethanimidic acid

Traditional Name

N-{4-[2-(2-{4-[(1-hydroxyethylidene)amino]phenoxy}ethoxy)ethoxy]phenyl}ethanimidic acid

CAS Registry Number

Not Available

SMILES

CC(O)=NC1=CC=C(OCCOCCOC2=CC=C(C=C2)N=C(C)O)C=C1

InChI Identifier

InChI=1S/C20H24N2O5/c1-15(23)21-17-3-7-19(8-4-17)26-13-11-25-12-14-27-20-9-5-18(6-10-20)22-16(2)24/h3-10H,11-14H2,1-2H3,(H,21,23)(H,22,24)

InChI Key

JNEZCZPNQCQCFK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Acetanilides

Alternative Parents

Substituents

Acetanilide
N-acetylarylamine
Phenoxy compound
Phenol ether
N-arylamide
Alkyl aryl ether
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Dialkyl ether
Ether
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Organopnictogen compound
Carbonyl group
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	2.86	ALOGPS
logP	3.34	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	5.15	ChemAxon
pKa (Strongest Basic)	1.79	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	92.87 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	105.35 m³·mol⁻¹	ChemAxon
Polarizability	41.39 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	189.059	30932474
DeepCCS	[M-H]-	186.575	30932474
DeepCCS	[M-2H]-	220.949	30932474
DeepCCS	[M+Na]+	196.357	30932474
AllCCS	[M+H]+	189.8	32859911
AllCCS	[M+H-H2O]+	187.2	32859911
AllCCS	[M+NH4]+	192.3	32859911
AllCCS	[M+Na]+	193.0	32859911
AllCCS	[M-H]-	189.5	32859911
AllCCS	[M+Na-2H]-	189.9	32859911
AllCCS	[M+HCOO]-	190.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Diamfenetide	CC(O)=NC1=CC=C(OCCOCCOC2=CC=C(C=C2)N=C(C)O)C=C1	4351.0	Standard polar	33892256
Diamfenetide	CC(O)=NC1=CC=C(OCCOCCOC2=CC=C(C=C2)N=C(C)O)C=C1	3176.1	Standard non polar	33892256
Diamfenetide	CC(O)=NC1=CC=C(OCCOCCOC2=CC=C(C=C2)N=C(C)O)C=C1	3330.0	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 - Diamfenetide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-1902000000-2d3b031c154a813e0afc	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diamfenetide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diamfenetide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diamfenetide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diamfenetide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diamfenetide GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	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 - Diamfenetide 10V, Positive-QTOF	splash10-00di-0219000000-13862803c753ff57311e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diamfenetide 20V, Positive-QTOF	splash10-00b9-0759000000-9446a94ad9f150584d03	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diamfenetide 40V, Positive-QTOF	splash10-0udi-0900000000-8de348da9fc0a3ff8b26	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diamfenetide 10V, Negative-QTOF	splash10-00di-0409000000-83e0817f6bad7b259e7c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diamfenetide 20V, Negative-QTOF	splash10-0zfr-1903000000-1728dea85ce1ce9bcc15	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diamfenetide 40V, Negative-QTOF	splash10-0pb9-2900000000-4d995a2d663d1dc41ef4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diamfenetide 10V, Positive-QTOF	splash10-00di-0009000000-f110f237f594e6e96488	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diamfenetide 20V, Positive-QTOF	splash10-00di-0349000000-81a011b991f010ecaa40	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diamfenetide 40V, Positive-QTOF	splash10-05nr-1910000000-da3b1d46bf4c9883c0a7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diamfenetide 10V, Negative-QTOF	splash10-00di-0109000000-82cf0bbaf30e0b312ba8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diamfenetide 20V, Negative-QTOF	splash10-0fiu-3709000000-131ce8e341b8a5837c7c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diamfenetide 40V, Negative-QTOF	splash10-0a59-1900000000-56bf362b1b0b6a2e4a7b	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

37384

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 Diamfenetide (HMDB0251133)

MOL for HMDB0251133 (Diamfenetide)

3D MOL for HMDB0251133 (Diamfenetide)

3D SDF for HMDB0251133 (Diamfenetide)

3D-SDF for HMDB0251133 (Diamfenetide)

PDB for HMDB0251133 (Diamfenetide)

3D PDB for HMDB0251133 (Diamfenetide)

SMILES for HMDB0251133 (Diamfenetide)

INCHI for HMDB0251133 (Diamfenetide)

Structure for HMDB0251133 (Diamfenetide)

3D Structure for HMDB0251133 (Diamfenetide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra