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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:04:32 UTC

Update Date

2021-09-26 23:03:50 UTC

HMDB ID

HMDB0251682

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ecadotril

Description

Racecadotril, also known as tiorfan or hidrasec, belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Racecadotril is an extremely weak basic (essentially neutral) compound (based on its pKa). In Italy it is sold under the tradename Tiorfix. In India it's available as Redotril and enuff. It is sold under the tradenames Hidrasec or, in France, Tiorfan. Racecadotril is rapidly and effectively metabolized to the active metabolite thiorphan which inhibits enkephalinase enzyme and exhibits anti-secretory effect. Racecadotril is rapidly absorbed after oral administration and doses of 30 mg, 100 mg and 300 mg reached Cmax within 60 min. Unlike other opioid medications used to treat diarrhea, which reduce intestinal motility, racecadotril has an antisecretory effect—it reduces the secretion of water and electrolytes into the intestine. It is available in France (where it was first introduced in ~1990) and other European countries (including Germany, Italy, the UK, Spain, Russia and the Czech Republic) as well as most of South America and some South East Asian countries (including China, India and Thailand), but not in the United States. Thiorphan is the active metabolite of racecadotril, which exerts the bulk of its inhibitory actions on enkephalinase. Racecadotril can be used for treatment of acute diarrhea patients and has better tolerability than loperamide. Food does not affect bioavailability of racecadotril. Several guidelines have recommended racecadotril use in addition to oral rehydration treatment in children with acute diarrhea. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ecadotril is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ecadotril 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


  Mrv1652310201622402D          

 27 28  0  0  0  0            999 V2000
    0.3488   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990   -3.5468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -5.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -6.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188   -6.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913   -6.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7314   -7.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5415   -7.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8116   -6.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2715   -5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4614   -6.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -6.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -7.2887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091   -5.8855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -6.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593   -5.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893   -4.6382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   -5.5736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2096   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   -5.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5598   -4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3699   -4.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400   -5.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999   -6.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2897   -5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  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
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
M  END

HMDB0251682
     RDKit          3D
Ecadotril
 50 51  0  0  0  0  0  0  0  0999 V2000
   -3.8610    1.7319    2.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9482    1.5571    1.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0810    1.5612    1.6970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5412    1.3541   -0.4417 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7828    1.3649   -0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0177    0.2082   -0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3928   -1.1366   -0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7797   -1.5611   -0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1572   -2.1780    0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4564   -2.6048    0.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3914   -2.4030   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0313   -1.7833   -1.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7199   -1.3635   -1.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5777    0.4561   -0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -0.3840   -1.2627 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0878    1.6209   -0.0717 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4560    1.8394   -0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3190    0.7502    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8090   -0.2062    0.6775 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6846    0.7619   -0.1692 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4501   -0.3160    0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8924   -0.1622    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7585   -1.1399    0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1245   -1.0367    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5853    0.0815   -0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7027    1.0572   -0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3383    0.9361   -0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2300    2.3808    3.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5980    0.7373    2.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046    2.2362    1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5127    1.5329   -1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3721    2.2816   -0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565    0.2246    0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1185   -1.2088   -1.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6780   -1.8649   -0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4510   -2.3584    1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7867   -3.0899    1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4244   -2.7249    0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7464   -1.6112   -2.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4885   -0.8832   -2.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4481    2.2909    0.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6065    2.0033   -1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7971    2.7797    0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2975   -0.4581    1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0869   -1.2385   -0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4634   -2.0433    0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8217   -1.8009    0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6315    0.1597   -0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0484    1.9274   -1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6927    1.7222   -0.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 13  8  1  0
 27 22  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 21 44  1  0
 21 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
M  END


  Mrv1652310201622402D          

 27 28  0  0  0  0            999 V2000
    0.3488   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990   -3.5468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -5.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -6.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188   -6.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913   -6.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7314   -7.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5415   -7.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8116   -6.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2715   -5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4614   -6.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -6.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -7.2887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091   -5.8855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -6.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593   -5.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893   -4.6382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   -5.5736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2096   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   -5.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5598   -4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3699   -4.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400   -5.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999   -6.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2897   -5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  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
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251682

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)SCC(CC1=CC=CC=C1)C(=O)NCC(=O)OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)

> <INCHI_KEY>
ODUOJXZPIYUATO-UHFFFAOYSA-N

> <FORMULA>
C21H23NO4S

> <MOLECULAR_WEIGHT>
385.48

> <EXACT_MASS>
385.134779399

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
40.844433215874915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl 2-{2-[(acetylsulfanyl)methyl]-3-phenylpropanamido}acetate

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
3.1748387786666656

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.602205449783416

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1102756161343237

> <JCHEM_POLAR_SURFACE_AREA>
72.47

> <JCHEM_REFRACTIVITY>
105.99740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl {2-[(acetylsulfanyl)methyl]-3-phenylpropanamido}acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251682
     RDKit          3D
Ecadotril
 50 51  0  0  0  0  0  0  0  0999 V2000
   -3.8610    1.7319    2.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9482    1.5571    1.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0810    1.5612    1.6970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5412    1.3541   -0.4417 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7828    1.3649   -0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0177    0.2082   -0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3928   -1.1366   -0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7797   -1.5611   -0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1572   -2.1780    0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4564   -2.6048    0.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3914   -2.4030   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0313   -1.7833   -1.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7199   -1.3635   -1.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5777    0.4561   -0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -0.3840   -1.2627 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0878    1.6209   -0.0717 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4560    1.8394   -0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3190    0.7502    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8090   -0.2062    0.6775 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6846    0.7619   -0.1692 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4501   -0.3160    0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8924   -0.1622    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7585   -1.1399    0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1245   -1.0367    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5853    0.0815   -0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7027    1.0572   -0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3383    0.9361   -0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2300    2.3808    3.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5980    0.7373    2.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046    2.2362    1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5127    1.5329   -1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3721    2.2816   -0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565    0.2246    0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1185   -1.2088   -1.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6780   -1.8649   -0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4510   -2.3584    1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7867   -3.0899    1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4244   -2.7249    0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7464   -1.6112   -2.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4885   -0.8832   -2.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4481    2.2909    0.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6065    2.0033   -1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7971    2.7797    0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2975   -0.4581    1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0869   -1.2385   -0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4634   -2.0433    0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8217   -1.8009    0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6315    0.1597   -0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0484    1.9274   -1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6927    1.7222   -0.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 13  8  1  0
 27 22  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 21 44  1  0
 21 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
M  END

HEADER    PROTEIN                                 20-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-OCT-16         0                                  
HETATM    1  C   UNK     0       0.651  -7.494   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.163  -7.785   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.171  -6.621   0.000  0.00  0.00           O+0
HETATM    4  S   UNK     0       2.667  -9.240   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0       1.659 -10.404   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.163 -11.859   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.155 -13.023   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.357 -12.732   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.365 -13.897   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.878 -13.605   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.382 -12.150   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.373 -10.986   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.861 -11.277   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.676 -12.150   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.180 -13.605   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       4.684 -10.986   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       6.196 -11.277   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.204 -10.113   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.700  -8.658   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       8.716 -10.404   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.725  -9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.237  -9.531   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.245  -8.367   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.757  -8.658   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.261 -10.113   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.253 -11.277   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.741 -10.986   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14    6   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0251682
HETATM    1  C1  UNL     1      -3.861   1.732   2.277  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.948   1.557   1.282  1.00  0.00           C  
HETATM    3  O1  UNL     1      -6.081   1.561   1.697  1.00  0.00           O  
HETATM    4  S1  UNL     1      -4.541   1.354  -0.442  1.00  0.00           S  
HETATM    5  C3  UNL     1      -2.783   1.365  -0.741  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.018   0.208  -0.189  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.393  -1.137  -0.702  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.780  -1.561  -0.478  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.157  -2.178   0.700  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.456  -2.605   0.918  1.00  0.00           C  
HETATM   11  C9  UNL     1      -6.391  -2.403  -0.075  1.00  0.00           C  
HETATM   12  C10 UNL     1      -6.031  -1.783  -1.269  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.720  -1.364  -1.465  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.578   0.456  -0.547  1.00  0.00           C  
HETATM   15  O2  UNL     1      -0.001  -0.384  -1.263  1.00  0.00           O  
HETATM   16  N1  UNL     1       0.088   1.621  -0.072  1.00  0.00           N  
HETATM   17  C13 UNL     1       1.456   1.839  -0.421  1.00  0.00           C  
HETATM   18  C14 UNL     1       2.319   0.750   0.056  1.00  0.00           C  
HETATM   19  O3  UNL     1       1.809  -0.206   0.677  1.00  0.00           O  
HETATM   20  O4  UNL     1       3.685   0.762  -0.169  1.00  0.00           O  
HETATM   21  C15 UNL     1       4.450  -0.316   0.317  1.00  0.00           C  
HETATM   22  C16 UNL     1       5.892  -0.162   0.002  1.00  0.00           C  
HETATM   23  C17 UNL     1       6.758  -1.140   0.396  1.00  0.00           C  
HETATM   24  C18 UNL     1       8.125  -1.037   0.123  1.00  0.00           C  
HETATM   25  C19 UNL     1       8.585   0.081  -0.558  1.00  0.00           C  
HETATM   26  C20 UNL     1       7.703   1.057  -0.948  1.00  0.00           C  
HETATM   27  C21 UNL     1       6.338   0.936  -0.665  1.00  0.00           C  
HETATM   28  H1  UNL     1      -4.230   2.381   3.109  1.00  0.00           H  
HETATM   29  H2  UNL     1      -3.598   0.737   2.684  1.00  0.00           H  
HETATM   30  H3  UNL     1      -3.005   2.236   1.800  1.00  0.00           H  
HETATM   31  H4  UNL     1      -2.513   1.533  -1.804  1.00  0.00           H  
HETATM   32  H5  UNL     1      -2.372   2.282  -0.218  1.00  0.00           H  
HETATM   33  H6  UNL     1      -2.056   0.225   0.932  1.00  0.00           H  
HETATM   34  H7  UNL     1      -2.119  -1.209  -1.784  1.00  0.00           H  
HETATM   35  H8  UNL     1      -1.678  -1.865  -0.211  1.00  0.00           H  
HETATM   36  H9  UNL     1      -3.451  -2.358   1.514  1.00  0.00           H  
HETATM   37  H10 UNL     1      -5.787  -3.090   1.825  1.00  0.00           H  
HETATM   38  H11 UNL     1      -7.424  -2.725   0.059  1.00  0.00           H  
HETATM   39  H12 UNL     1      -6.746  -1.611  -2.068  1.00  0.00           H  
HETATM   40  H13 UNL     1      -4.489  -0.883  -2.423  1.00  0.00           H  
HETATM   41  H14 UNL     1      -0.448   2.291   0.525  1.00  0.00           H  
HETATM   42  H15 UNL     1       1.606   2.003  -1.508  1.00  0.00           H  
HETATM   43  H16 UNL     1       1.797   2.780   0.085  1.00  0.00           H  
HETATM   44  H17 UNL     1       4.297  -0.458   1.426  1.00  0.00           H  
HETATM   45  H18 UNL     1       4.087  -1.239  -0.160  1.00  0.00           H  
HETATM   46  H19 UNL     1       6.463  -2.043   0.934  1.00  0.00           H  
HETATM   47  H20 UNL     1       8.822  -1.801   0.428  1.00  0.00           H  
HETATM   48  H21 UNL     1       9.632   0.160  -0.767  1.00  0.00           H  
HETATM   49  H22 UNL     1       8.048   1.927  -1.476  1.00  0.00           H  
HETATM   50  H23 UNL     1       5.693   1.722  -0.990  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   31   32
CONECT    6    7   14   33
CONECT    7    8   34   35
CONECT    8    9    9   13
CONECT    9   10   36
CONECT   10   11   11   37
CONECT   11   12   38
CONECT   12   13   13   39
CONECT   13   40
CONECT   14   15   15   16
CONECT   16   17   41
CONECT   17   18   42   43
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   44   45
CONECT   22   23   23   27
CONECT   23   24   46
CONECT   24   25   25   47
CONECT   25   26   48
CONECT   26   27   27   49
CONECT   27   50
END

HMDB0251682
     RDKit          3D
Ecadotril
 50 51  0  0  0  0  0  0  0  0999 V2000
   -3.8610    1.7319    2.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9482    1.5571    1.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0810    1.5612    1.6970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5412    1.3541   -0.4417 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7828    1.3649   -0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0177    0.2082   -0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3928   -1.1366   -0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7797   -1.5611   -0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1572   -2.1780    0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4564   -2.6048    0.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3914   -2.4030   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0313   -1.7833   -1.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7199   -1.3635   -1.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5777    0.4561   -0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -0.3840   -1.2627 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0878    1.6209   -0.0717 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4560    1.8394   -0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3190    0.7502    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8090   -0.2062    0.6775 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6846    0.7619   -0.1692 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4501   -0.3160    0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8924   -0.1622    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7585   -1.1399    0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1245   -1.0367    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5853    0.0815   -0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7027    1.0572   -0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3383    0.9361   -0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2300    2.3808    3.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5980    0.7373    2.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046    2.2362    1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5127    1.5329   -1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3721    2.2816   -0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565    0.2246    0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1185   -1.2088   -1.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6780   -1.8649   -0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4510   -2.3584    1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7867   -3.0899    1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4244   -2.7249    0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7464   -1.6112   -2.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4885   -0.8832   -2.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4481    2.2909    0.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6065    2.0033   -1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7971    2.7797    0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2975   -0.4581    1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0869   -1.2385   -0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4634   -2.0433    0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8217   -1.8009    0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6315    0.1597   -0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0484    1.9274   -1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6927    1.7222   -0.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 13  8  1  0
 27 22  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 21 44  1  0
 21 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Tiorfan	Kegg
Hidrasec	Kegg
Ecadotril	MeSH
Sinorphan	MeSH
Acetorphan, (R)-isomer	MeSH
Acetorphan, (S)-isomer	MeSH
N-(3-Acetylmercapto-2-benzylpropanoyl)glycine benzyl ester	MeSH
Acetorphan	MeSH
Retorphan	MeSH

Chemical Formula

C₂₁H₂₃NO₄S

Average Molecular Weight

385.48

Monoisotopic Molecular Weight

385.134779399

IUPAC Name

benzyl 2-{2-[(acetylsulfanyl)methyl]-3-phenylpropanamido}acetate

Traditional Name

benzyl {2-[(acetylsulfanyl)methyl]-3-phenylpropanamido}acetate

CAS Registry Number

Not Available

SMILES

CC(=O)SCC(CC1=CC=CC=C1)C(=O)NCC(=O)OCC1=CC=CC=C1

InChI Identifier

InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)

InChI Key

ODUOJXZPIYUATO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid ester
N-acyl-alpha amino acid or derivatives
Benzyloxycarbonyl
Monocyclic benzene moiety
Benzenoid
Carboxylic acid ester
Carbothioic s-ester
Thiocarboxylic acid ester
Carboximidic acid
Carboximidic acid derivative
Monocarboxylic acid or derivatives
Thiocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Sulfenyl compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
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	2.72	ALOGPS
logP	3.17	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	12.6	ChemAxon
pKa (Strongest Basic)	-2.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.47 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	106 m³·mol⁻¹	ChemAxon
Polarizability	40.84 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]+	183.586	30932474
DeepCCS	[M-H]-	181.228	30932474
DeepCCS	[M-2H]-	215.201	30932474
DeepCCS	[M+Na]+	190.503	30932474
AllCCS	[M+H]+	191.1	32859911
AllCCS	[M+H-H2O]+	188.4	32859911
AllCCS	[M+NH4]+	193.5	32859911
AllCCS	[M+Na]+	194.2	32859911
AllCCS	[M-H]-	189.6	32859911
AllCCS	[M+Na-2H]-	189.8	32859911
AllCCS	[M+HCOO]-	190.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ecadotril	CC(=O)SCC(CC1=CC=CC=C1)C(=O)NCC(=O)OCC1=CC=CC=C1	3874.7	Standard polar	33892256
Ecadotril	CC(=O)SCC(CC1=CC=CC=C1)C(=O)NCC(=O)OCC1=CC=CC=C1	2716.6	Standard non polar	33892256
Ecadotril	CC(=O)SCC(CC1=CC=CC=C1)C(=O)NCC(=O)OCC1=CC=CC=C1	3058.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ecadotril,1TMS,isomer #1	CC(=O)SCC(CC1=CC=CC=C1)C(=O)N(CC(=O)OCC1=CC=CC=C1)[Si](C)(C)C	3033.0	Semi standard non polar	33892256
Ecadotril,1TMS,isomer #1	CC(=O)SCC(CC1=CC=CC=C1)C(=O)N(CC(=O)OCC1=CC=CC=C1)[Si](C)(C)C	2931.2	Standard non polar	33892256
Ecadotril,1TMS,isomer #1	CC(=O)SCC(CC1=CC=CC=C1)C(=O)N(CC(=O)OCC1=CC=CC=C1)[Si](C)(C)C	4043.0	Standard polar	33892256
Ecadotril,1TBDMS,isomer #1	CC(=O)SCC(CC1=CC=CC=C1)C(=O)N(CC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3234.8	Semi standard non polar	33892256
Ecadotril,1TBDMS,isomer #1	CC(=O)SCC(CC1=CC=CC=C1)C(=O)N(CC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3110.2	Standard non polar	33892256
Ecadotril,1TBDMS,isomer #1	CC(=O)SCC(CC1=CC=CC=C1)C(=O)N(CC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4059.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ecadotril GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9240000000-586e47064fea80ae4e33	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ecadotril 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ecadotril LC-ESI-qTof , Positive-QTOF	splash10-014l-1295000000-b84f3c2b1498077b2476	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ecadotril LC-ESI-qTof , Positive-QTOF	splash10-014l-1395000000-c4e257557748aee5583a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ecadotril , positive-QTOF	splash10-014l-1295000000-b84f3c2b1498077b2476	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ecadotril , positive-QTOF	splash10-014l-1395000000-c4e257557748aee5583a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ecadotril 35V, Positive-QTOF	splash10-0006-9471000000-ba589bcbead6b404d665	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ecadotril 10V, Positive-QTOF	splash10-01p6-1329000000-a5cbf56c31acae2d4f33	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ecadotril 20V, Positive-QTOF	splash10-03dm-5954000000-cc93a6be7daeb38598b2	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ecadotril 40V, Positive-QTOF	splash10-016v-4900000000-d7bce5fd1ce5c365ba9a	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ecadotril 10V, Negative-QTOF	splash10-0036-2169000000-47d0b07f79ded0916846	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ecadotril 20V, Negative-QTOF	splash10-0006-6496000000-fcce7e459b4db85ab4e5	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ecadotril 40V, Negative-QTOF	splash10-0006-9110000000-eb693975924b390bcb25	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ecadotril 10V, Positive-QTOF	splash10-000l-3229000000-a6feb43285fadba7a1a5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ecadotril 20V, Positive-QTOF	splash10-0006-9812000000-3d6a62a45bef505cb68d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ecadotril 40V, Positive-QTOF	splash10-0006-9600000000-9ee93c3089a473d7e5a6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ecadotril 10V, Negative-QTOF	splash10-00ec-9015000000-6d70197d1931e7e61d74	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ecadotril 20V, Negative-QTOF	splash10-006x-9000000000-4ef7b74eec4beef02f30	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ecadotril 40V, Negative-QTOF	splash10-00di-9110000000-7ffa3a375088354900b6	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

DB11696

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

Racecadotril

METLIN ID

Not Available

PubChem Compound

107751

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 Ecadotril (HMDB0251682)

MOL for HMDB0251682 (Ecadotril)

3D MOL for HMDB0251682 (Ecadotril)

3D SDF for HMDB0251682 (Ecadotril)

3D-SDF for HMDB0251682 (Ecadotril)

PDB for HMDB0251682 (Ecadotril)

3D PDB for HMDB0251682 (Ecadotril)

SMILES for HMDB0251682 (Ecadotril)

INCHI for HMDB0251682 (Ecadotril)

Structure for HMDB0251682 (Ecadotril)

3D Structure for HMDB0251682 (Ecadotril)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra