MiMeDB: Showing metabocard for Ethanesulfonate (MMDBc0031657)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:43:11 UTC

Update Date

2022-08-31 18:22:51 UTC

Metabolite ID

MMDBc0031657

Metabolite Identification

Common Name

Ethanesulfonate

Description

Ethanesulfonate is a member of the chemical class known as Depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually -amino and -hydroxy acids), commonly but not necessarily regularly alternating. It is also called Coenzyme M. Coenzyme M is a coenzyme required for methyl-transfer reactions in the metabolism of methanogens. The coenzyme is an anion with the formula HSCH2CH2SO_3. It is named 2-mercaptoethanesulfonate and abbreviated HS

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 07301213452D          

 29 30  0  0  0  0            999 V2000
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 13  3  2  0  0  0  0
 13  4  1  0  0  0  0
 13 11  1  0  0  0  0
 14  5  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  2  0  0  0  0
 16 10  1  0  0  0  0
 17 12  1  0  0  0  0
 18 11  1  0  0  0  0
 19 14  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 23 15  1  0  0  0  0
 23 20  1  0  0  0  0
 24  1  1  0  0  0  0
 24  2  1  0  0  0  0
 24 17  1  0  0  0  0
 25 17  2  0  0  0  0
 26 18  2  0  0  0  0
 27 19  2  0  0  0  0
 28 12  1  0  0  0  0
 28 18  1  0  0  0  0
 29 16  1  0  0  0  0
 29 19  1  0  0  0  0
M  END

HMDB0249575
     RDKit          3D
Camostat
 51 52  0  0  0  0  0  0  0  0999 V2000
   -8.4942   -1.5901    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5091   -1.4664   -0.8508 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4756   -2.4240   -1.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5798   -0.4087   -0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6967   -0.2441   -1.6901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6323    0.5603    0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6511    1.5546    0.2137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2923    1.3169    0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8745    0.1526    0.2673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3447    2.4440    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635    1.9079    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2566    1.7251    1.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0286    1.2267    1.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6800    0.8817    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9742    0.3827    0.1473 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0638    1.2391    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563    2.4719   -0.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4347    0.7650    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4745    1.6623    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8091    1.2458    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1070   -0.0934    0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4416   -0.5800    0.2490 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7108   -1.9684    0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1797   -2.6439   -0.6262 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4609   -2.6383    1.5863 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   -0.9993    0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7527   -0.5733    0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231    1.0631   -1.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3066    1.5607   -1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0199   -2.5758    0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9834   -1.4713    1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2187   -0.7532    0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0718   -3.4036   -1.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5191   -2.6424   -2.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8823   -2.0928   -2.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6365    0.0610    1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6286    1.0828    0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4706    3.0097   -0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4779    3.1787    0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7284    1.9828    2.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5934    1.0798    2.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124    2.7437   -0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6329    1.9321    0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2550    0.0646    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3606   -2.1449   -1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7222   -3.3578    1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0588   -2.3953    2.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2425   -2.0577    0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9153   -1.2732    0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4613    0.8024   -1.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8530    1.6999   -2.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 23 25  1  0
 21 26  1  0
 26 27  2  0
 14 28  1  0
 28 29  2  0
 29 11  1  0
 27 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  6 36  1  0
  6 37  1  0
 10 38  1  0
 10 39  1  0
 12 40  1  0
 13 41  1  0
 19 42  1  0
 20 43  1  0
 22 44  1  0
 24 45  1  0
 25 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
M  END


  Mrv0541 07301213452D          

 29 30  0  0  0  0            999 V2000
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 13  3  2  0  0  0  0
 13  4  1  0  0  0  0
 13 11  1  0  0  0  0
 14  5  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  2  0  0  0  0
 16 10  1  0  0  0  0
 17 12  1  0  0  0  0
 18 11  1  0  0  0  0
 19 14  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 23 15  1  0  0  0  0
 23 20  1  0  0  0  0
 24  1  1  0  0  0  0
 24  2  1  0  0  0  0
 24 17  1  0  0  0  0
 25 17  2  0  0  0  0
 26 18  2  0  0  0  0
 27 19  2  0  0  0  0
 28 12  1  0  0  0  0
 28 18  1  0  0  0  0
 29 16  1  0  0  0  0
 29 19  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031657

> <DATABASE_NAME>
MIME

> <SMILES>
CN(C)C(=O)COC(=O)CC1=CC=C(OC(=O)C2=CC=C(NC(N)=N)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N4O5/c1-24(2)17(25)12-28-18(26)11-13-3-9-16(10-4-13)29-19(27)14-5-7-15(8-6-14)23-20(21)22/h3-10H,11-12H2,1-2H3,(H4,21,22,23)

> <INCHI_KEY>
XASIMHXSUQUHLV-UHFFFAOYSA-N

> <FORMULA>
C20H22N4O5

> <MOLECULAR_WEIGHT>
398.4125

> <EXACT_MASS>
398.159019834

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
41.93437092646666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{2-[(dimethylcarbamoyl)methoxy]-2-oxoethyl}phenyl 4-carbamimidamidobenzoate

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.510709413666667

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.543584979653467

> <JCHEM_PKA_STRONGEST_BASIC>
8.53748808272387

> <JCHEM_POLAR_SURFACE_AREA>
134.81

> <JCHEM_REFRACTIVITY>
117.77159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
camostat

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249575
     RDKit          3D
Camostat
 51 52  0  0  0  0  0  0  0  0999 V2000
   -8.4942   -1.5901    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5091   -1.4664   -0.8508 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4756   -2.4240   -1.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5798   -0.4087   -0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6967   -0.2441   -1.6901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6323    0.5603    0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6511    1.5546    0.2137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2923    1.3169    0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8745    0.1526    0.2673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3447    2.4440    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635    1.9079    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2566    1.7251    1.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0286    1.2267    1.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6800    0.8817    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9742    0.3827    0.1473 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0638    1.2391    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563    2.4719   -0.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4347    0.7650    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4745    1.6623    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8091    1.2458    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1070   -0.0934    0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4416   -0.5800    0.2490 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7108   -1.9684    0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1797   -2.6439   -0.6262 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4609   -2.6383    1.5863 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   -0.9993    0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7527   -0.5733    0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231    1.0631   -1.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3066    1.5607   -1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0199   -2.5758    0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9834   -1.4713    1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2187   -0.7532    0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0718   -3.4036   -1.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5191   -2.6424   -2.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8823   -2.0928   -2.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6365    0.0610    1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6286    1.0828    0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4706    3.0097   -0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4779    3.1787    0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7284    1.9828    2.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5934    1.0798    2.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124    2.7437   -0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6329    1.9321    0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2550    0.0646    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3606   -2.1449   -1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7222   -3.3578    1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0588   -2.3953    2.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2425   -2.0577    0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9153   -1.2732    0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4613    0.8024   -1.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8530    1.6999   -2.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 23 25  1  0
 21 26  1  0
 26 27  2  0
 14 28  1  0
 28 29  2  0
 29 11  1  0
 27 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  6 36  1  0
  6 37  1  0
 10 38  1  0
 10 39  1  0
 12 40  1  0
 13 41  1  0
 19 42  1  0
 20 43  1  0
 22 44  1  0
 24 45  1  0
 25 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
M  END

HEADER    PROTEIN                                 30-JUL-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1   24                                                            
CONECT    2   24                                                            
CONECT    3    9   13                                                       
CONECT    4   10   13                                                       
CONECT    5    7   14                                                       
CONECT    6    8   14                                                       
CONECT    7    5   15                                                       
CONECT    8    6   15                                                       
CONECT    9    3   16                                                       
CONECT   10    4   16                                                       
CONECT   11   13   18                                                       
CONECT   12   17   28                                                       
CONECT   13    3    4   11                                                  
CONECT   14    5    6   19                                                  
CONECT   15    7    8   23                                                  
CONECT   16    9   10   29                                                  
CONECT   17   12   24   25                                                  
CONECT   18   11   26   28                                                  
CONECT   19   14   27   29                                                  
CONECT   20   21   22   23                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   15   20                                                       
CONECT   24    1    2   17                                                  
CONECT   25   17                                                            
CONECT   26   18                                                            
CONECT   27   19                                                            
CONECT   28   12   18                                                       
CONECT   29   16   19                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

COMPND    HMDB0249575
HETATM    1  C1  UNL     1      -8.494  -1.590   0.194  1.00  0.00           C  
HETATM    2  N1  UNL     1      -7.509  -1.466  -0.851  1.00  0.00           N  
HETATM    3  C2  UNL     1      -7.476  -2.424  -1.933  1.00  0.00           C  
HETATM    4  C3  UNL     1      -6.580  -0.409  -0.812  1.00  0.00           C  
HETATM    5  O1  UNL     1      -5.697  -0.244  -1.690  1.00  0.00           O  
HETATM    6  C4  UNL     1      -6.632   0.560   0.306  1.00  0.00           C  
HETATM    7  O2  UNL     1      -5.651   1.555   0.214  1.00  0.00           O  
HETATM    8  C5  UNL     1      -4.292   1.317   0.197  1.00  0.00           C  
HETATM    9  O3  UNL     1      -3.875   0.153   0.267  1.00  0.00           O  
HETATM   10  C6  UNL     1      -3.345   2.444   0.096  1.00  0.00           C  
HETATM   11  C7  UNL     1      -1.964   1.908   0.100  1.00  0.00           C  
HETATM   12  C8  UNL     1      -1.257   1.725   1.270  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.029   1.227   1.278  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.680   0.882   0.102  1.00  0.00           C  
HETATM   15  O4  UNL     1       1.974   0.383   0.147  1.00  0.00           O  
HETATM   16  C11 UNL     1       3.064   1.239   0.083  1.00  0.00           C  
HETATM   17  O5  UNL     1       2.856   2.472  -0.016  1.00  0.00           O  
HETATM   18  C12 UNL     1       4.435   0.765   0.126  1.00  0.00           C  
HETATM   19  C13 UNL     1       5.474   1.662   0.058  1.00  0.00           C  
HETATM   20  C14 UNL     1       6.809   1.246   0.097  1.00  0.00           C  
HETATM   21  C15 UNL     1       7.107  -0.093   0.205  1.00  0.00           C  
HETATM   22  N2  UNL     1       8.442  -0.580   0.249  1.00  0.00           N  
HETATM   23  C16 UNL     1       8.711  -1.968   0.361  1.00  0.00           C  
HETATM   24  N3  UNL     1       9.180  -2.644  -0.626  1.00  0.00           N  
HETATM   25  N4  UNL     1       8.461  -2.638   1.586  1.00  0.00           N  
HETATM   26  C17 UNL     1       6.062  -0.999   0.273  1.00  0.00           C  
HETATM   27  C18 UNL     1       4.753  -0.573   0.234  1.00  0.00           C  
HETATM   28  C19 UNL     1      -0.023   1.063  -1.068  1.00  0.00           C  
HETATM   29  C20 UNL     1      -1.307   1.561  -1.077  1.00  0.00           C  
HETATM   30  H1  UNL     1      -9.020  -2.576   0.134  1.00  0.00           H  
HETATM   31  H2  UNL     1      -7.983  -1.471   1.166  1.00  0.00           H  
HETATM   32  H3  UNL     1      -9.219  -0.753   0.077  1.00  0.00           H  
HETATM   33  H4  UNL     1      -7.072  -3.404  -1.602  1.00  0.00           H  
HETATM   34  H5  UNL     1      -8.519  -2.642  -2.303  1.00  0.00           H  
HETATM   35  H6  UNL     1      -6.882  -2.093  -2.793  1.00  0.00           H  
HETATM   36  H7  UNL     1      -6.636   0.061   1.301  1.00  0.00           H  
HETATM   37  H8  UNL     1      -7.629   1.083   0.214  1.00  0.00           H  
HETATM   38  H9  UNL     1      -3.471   3.010  -0.867  1.00  0.00           H  
HETATM   39  H10 UNL     1      -3.478   3.179   0.940  1.00  0.00           H  
HETATM   40  H11 UNL     1      -1.728   1.983   2.221  1.00  0.00           H  
HETATM   41  H12 UNL     1       0.593   1.080   2.203  1.00  0.00           H  
HETATM   42  H13 UNL     1       5.312   2.744  -0.029  1.00  0.00           H  
HETATM   43  H14 UNL     1       7.633   1.932   0.045  1.00  0.00           H  
HETATM   44  H15 UNL     1       9.255   0.065   0.201  1.00  0.00           H  
HETATM   45  H16 UNL     1       9.361  -2.145  -1.522  1.00  0.00           H  
HETATM   46  H17 UNL     1       7.722  -3.358   1.733  1.00  0.00           H  
HETATM   47  H18 UNL     1       9.059  -2.395   2.404  1.00  0.00           H  
HETATM   48  H19 UNL     1       6.242  -2.058   0.359  1.00  0.00           H  
HETATM   49  H20 UNL     1       3.915  -1.273   0.287  1.00  0.00           H  
HETATM   50  H21 UNL     1       0.461   0.802  -1.994  1.00  0.00           H  
HETATM   51  H22 UNL     1      -1.853   1.700  -2.009  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    4
CONECT    3   33   34   35
CONECT    4    5    5    6
CONECT    6    7   36   37
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   38   39
CONECT   11   12   12   29
CONECT   12   13   40
CONECT   13   14   14   41
CONECT   14   15   28
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19   19   27
CONECT   19   20   42
CONECT   20   21   21   43
CONECT   21   22   26
CONECT   22   23   44
CONECT   23   24   24   25
CONECT   24   45
CONECT   25   46   47
CONECT   26   27   27   48
CONECT   27   49
CONECT   28   29   29   50
CONECT   29   51
END

HMDB0249575
     RDKit          3D
Camostat
 51 52  0  0  0  0  0  0  0  0999 V2000
   -8.4942   -1.5901    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5091   -1.4664   -0.8508 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4756   -2.4240   -1.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5798   -0.4087   -0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6967   -0.2441   -1.6901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6323    0.5603    0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6511    1.5546    0.2137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2923    1.3169    0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8745    0.1526    0.2673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3447    2.4440    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635    1.9079    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2566    1.7251    1.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0286    1.2267    1.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6800    0.8817    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9742    0.3827    0.1473 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0638    1.2391    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563    2.4719   -0.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4347    0.7650    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4745    1.6623    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8091    1.2458    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1070   -0.0934    0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4416   -0.5800    0.2490 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7108   -1.9684    0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1797   -2.6439   -0.6262 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4609   -2.6383    1.5863 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   -0.9993    0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7527   -0.5733    0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231    1.0631   -1.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3066    1.5607   -1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0199   -2.5758    0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9834   -1.4713    1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2187   -0.7532    0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0718   -3.4036   -1.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5191   -2.6424   -2.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8823   -2.0928   -2.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6365    0.0610    1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6286    1.0828    0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4706    3.0097   -0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4779    3.1787    0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7284    1.9828    2.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5934    1.0798    2.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124    2.7437   -0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6329    1.9321    0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2550    0.0646    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3606   -2.1449   -1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7222   -3.3578    1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0588   -2.3953    2.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2425   -2.0577    0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9153   -1.2732    0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4613    0.8024   -1.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8530    1.6999   -2.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 23 25  1  0
 21 26  1  0
 26 27  2  0
 14 28  1  0
 28 29  2  0
 29 11  1  0
 27 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  6 36  1  0
  6 37  1  0
 10 38  1  0
 10 39  1  0
 12 40  1  0
 13 41  1  0
 19 42  1  0
 20 43  1  0
 22 44  1  0
 24 45  1  0
 25 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
M  END

Synonyms

Value	Source
4-{2-[(dimethylcarbamoyl)methoxy]-2-oxoethyl}phenyl 4-carbamimidamidobenzoate	ChEBI
Camostatum	ChEBI
N,N-Dimethylcarbamoylmethyl 4-(4-guanidinobenzoyloxy)phenylacetate	ChEBI
4-{2-[(dimethylcarbamoyl)methoxy]-2-oxoethyl}phenyl 4-carbamimidamidobenzoic acid	Generator
N,N-Dimethylcarbamoylmethyl 4-(4-guanidinobenzoyloxy)phenylacetic acid	Generator
Foipan	ChEMBL
CAMOSTAT mesilATE	ChEMBL, MeSH
Ethanesulfonic acid	Generator
Ethanesulphonate	Generator
Ethanesulphonic acid	Generator
CAMOSTAT mesilic acid	Generator
FOY 305	MeSH
Foy-305	MeSH
Foypan	MeSH
N,N-Dimethylcarbamoylmethyl-4-(4-guanidinobenzoyloxy)phenylacetate methanesulfonate	MeSH
Camostate-mesilate	MeSH
FOY S 980	MeSH
Camostate	MeSH

Molecular Formula

C₂₀H₂₂N₄O₅

Average Mass

398.4125

Monoisotopic Mass

398.159019834

IUPAC Name

4-{2-[(dimethylcarbamoyl)methoxy]-2-oxoethyl}phenyl 4-carbamimidamidobenzoate

Traditional Name

camostat

CAS Registry Number

59721-29-8

SMILES

CN(C)C(=O)COC(=O)CC1=CC=C(OC(=O)C2=CC=C(NC(N)=N)C=C2)C=C1

InChI Identifier

InChI=1S/C20H22N4O5/c1-24(2)17(25)12-28-18(26)11-13-3-9-16(10-4-13)29-19(27)14-5-7-15(8-6-14)23-20(21)22/h3-10H,11-12H2,1-2H3,(H4,21,22,23)

InChI Key

XASIMHXSUQUHLV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Depsides and depsidones

Sub Class

Not Available

Direct Parent

Depsides and depsidones

Alternative Parents

Substituents

Depside backbone
Guanidinobenzoic acid or derivatives
Benzoate ester
Phenol ester
Benzoic acid or derivatives
Phenoxy compound
Benzoyl
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Guanidine
Carboxylic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.063 g/L	ALOGPS
logP	1.88	ALOGPS
logP	1.51	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	19.54	ChemAxon
pKa (Strongest Basic)	8.54	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	134.81 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	117.77 m³·mol⁻¹	ChemAxon
Polarizability	41.93 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-02t9-5980000000-dd72b99dcff9f0731fd9	2021-09-23	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4m-0149000000-972d002a862b25b2b321	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0zfu-1269000000-51375cd035822d5d10d5	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9520000000-ab5a53059418ed6b9cf4	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0m4k-1139000000-e50a3d2b9bc0b0821b8f	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-02vj-2394000000-7a259b5895322bf21836	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0017-7590000000-d8e2761e33757111c0c1	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0339000000-d43f0e2ae28e1f28adb9	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01ot-1954000000-d59d964dd758a5bb75ae	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01vo-5900000000-fa5f799fa0f85a1118df	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0149000000-f00bf55878d65b180cbd	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01ot-1293000000-44d77c9b556e13cdd92a	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03ka-2910000000-15aa9f36000f3fe2a97c	2021-10-12	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0008150	Adenosine triphosphate	ADP	Not Available	Ethanesulfonate transport via ABC system	VMH	30371894
MMDBr0008158	Ethanesulfonate	Acetaldehyde	Not Available	FMNH2-dependent monooxygenase (ethanesulfonate)	VMH	30371894

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	95	Human feces; Human sputum; Human ; Human unknown; Human pleural fluid plaque; Human stool; Human feces; pleural fluid plaque; bal	Unknown; Metabolic reconstruction
Bacteria	Firmicutes	126	Pig ; Human feces; Human ; Human stool	Metabolic reconstruction
Bacteria	Actinobacteria	48	Human feces; Human pleural fluid plaque; Human dental plaque; Human sputum; Human ; Human supragingival plaque; Human mucosa; Human subgingival plaque	Metabolic reconstruction
Bacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Bacteria	Synergistetes	2	Human feces	Metabolic reconstruction
Bacteria	Fusobacteria	5	Human feces	Metabolic reconstruction
Archaea	Euryarchaeota	1		Metabolic reconstruction
Bacteria	Bacteroidetes	2	Human ; Human feces	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0249575

DrugBank ID

DB13729

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2440

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Camostat

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

135632

Food Biomarker Ontology

Not Available

References

Synthesis Reference

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 Ethanesulfonate (MMDBc0031657)

MOL for #<Metabolite:0x000055c79c6f1eb8>

3D MOL for #<Metabolite:0x000055c79c6f1eb8>

3D SDF for #<Metabolite:0x000055c79c6f1eb8>

3D-SDF for #<Metabolite:0x000055c79c6f1eb8>

PDB for #<Metabolite:0x000055c79c6f1eb8>

3D PDB for #<Metabolite:0x000055c79c6f1eb8>

SMILES for #<Metabolite:0x000055c79c6f1eb8>

INCHI for #<Metabolite:0x000055c79c6f1eb8>

Structure for #<Metabolite:0x000055c79c6f1eb8>

3D Structure for #<Metabolite:0x000055c79c6f1eb8>