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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:39:44 UTC

Update Date

2021-09-26 22:58:36 UTC

HMDB ID

HMDB0248361

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ampiroxicam

Description

Ampiroxicam, also known as flucam or CP 65703, belongs to the class of organic compounds known as benzothiazines. These are organic compounds containing a benzene fused to a thiazine ring (a six-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). Based on a literature review a significant number of articles have been published on Ampiroxicam. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ampiroxicam is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ampiroxicam 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


  Mrv1572004221605222D          

 31 33  0  0  0  0            999 V2000
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661   -0.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534   -0.0288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  2  1  0  0  0  0
 14  9  2  0  0  0  0
 15 10  2  0  0  0  0
 15 14  1  0  0  0  0
 16 11  2  0  0  0  0
 18 14  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 21 12  2  0  0  0  0
 21 16  1  0  0  0  0
 22 16  1  4  0  0  0
 22 19  2  0  0  0  0
 23  3  1  0  0  0  0
 23 17  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  2  0  0  0  0
 28  4  1  0  0  0  0
 28 20  1  0  0  0  0
 29 13  1  0  0  0  0
 29 18  1  0  0  0  0
 30 13  1  0  0  0  0
 30 20  1  0  0  0  0
 31 15  1  0  0  0  0
 31 23  1  0  0  0  0
 31 26  2  0  0  0  0
 31 27  2  0  0  0  0
M  END

HMDB0248361
     RDKit          3D
Ampiroxicam
 52 54  0  0  0  0  0  0  0  0999 V2000
   -6.2261   -2.4009    1.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9544   -2.6824    0.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4041   -1.4599    0.4762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2423   -1.3703   -0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7021   -2.4612   -0.5981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6645   -0.2039   -0.6693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4392   -0.1346   -1.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9544    0.3530   -2.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919    0.6426   -0.8820 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2733    1.4353   -0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4928    1.0416    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702   -0.3071   -0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463   -1.2126   -0.8429 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437   -0.7237    0.0795 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5682   -2.0428   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9554   -2.8876    0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3766   -4.1917    0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4138   -4.6652   -0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0219   -3.8000   -1.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194   -2.5459   -1.4549 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    1.8585    0.7602 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6169    1.2601    1.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1791    3.5573    0.9264 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.5133    4.0059    2.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0509    4.2473   -0.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111    3.8124    0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162    5.0436    0.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3256    5.3745    0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0779    4.3880   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5237    3.1405   -0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083    2.8220   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5400   -3.2819    2.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0615   -2.0978    0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0516   -1.5169    2.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3003   -3.1891   -0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3172   -3.3218    1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2119   -1.2429   -1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1582    0.8405   -3.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8011    1.0454   -2.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3950   -0.5411   -3.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0741   -2.1457   -0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9339   -2.5377    1.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6833   -4.8646    1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7357   -5.6733   -0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0506   -4.1742   -2.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3817    0.4249    2.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0266    2.0528    2.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    1.0878    0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606    5.8486    1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7205    6.3678    0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1189    4.6029   -0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1835    2.4235   -0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 11 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  2  0
 23 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 10  1  0
 20 15  1  0
 31 26  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  8 40  1  0
 13 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
M  END


  Mrv1572004221605222D          

 31 33  0  0  0  0            999 V2000
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661   -0.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534   -0.0288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  2  1  0  0  0  0
 14  9  2  0  0  0  0
 15 10  2  0  0  0  0
 15 14  1  0  0  0  0
 16 11  2  0  0  0  0
 18 14  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 21 12  2  0  0  0  0
 21 16  1  0  0  0  0
 22 16  1  4  0  0  0
 22 19  2  0  0  0  0
 23  3  1  0  0  0  0
 23 17  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  2  0  0  0  0
 28  4  1  0  0  0  0
 28 20  1  0  0  0  0
 29 13  1  0  0  0  0
 29 18  1  0  0  0  0
 30 13  1  0  0  0  0
 30 20  1  0  0  0  0
 31 15  1  0  0  0  0
 31 23  1  0  0  0  0
 31 26  2  0  0  0  0
 31 27  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248361

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)OC(C)OC1=C(N(C)S(=O)(=O)C2=CC=CC=C12)C(O)=NC1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N3O7S/c1-4-28-20(25)30-13(2)29-18-14-9-5-6-10-15(14)31(26,27)23(3)17(18)19(24)22-16-11-7-8-12-21-16/h5-13H,4H2,1-3H3,(H,21,22,24)

> <INCHI_KEY>
LSNWBKACGXCGAJ-UHFFFAOYSA-N

> <FORMULA>
C20H21N3O7S

> <MOLECULAR_WEIGHT>
447.46

> <EXACT_MASS>
447.110021202

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
43.402687404621986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{1-[(ethoxycarbonyl)oxy]ethoxy}-2-methyl-1,1-dioxo-N-(pyridin-2-yl)-2H-1λ⁶,2-benzothiazine-3-carboximidic acid

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
2.675147696410674

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.267339651408784

> <JCHEM_PKA_STRONGEST_BASIC>
2.4273935238315514

> <JCHEM_POLAR_SURFACE_AREA>
127.61999999999999

> <JCHEM_REFRACTIVITY>
114.0176

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ampiroxicam

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248361
     RDKit          3D
Ampiroxicam
 52 54  0  0  0  0  0  0  0  0999 V2000
   -6.2261   -2.4009    1.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9544   -2.6824    0.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4041   -1.4599    0.4762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2423   -1.3703   -0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7021   -2.4612   -0.5981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6645   -0.2039   -0.6693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4392   -0.1346   -1.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9544    0.3530   -2.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919    0.6426   -0.8820 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2733    1.4353   -0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4928    1.0416    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702   -0.3071   -0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463   -1.2126   -0.8429 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437   -0.7237    0.0795 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5682   -2.0428   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9554   -2.8876    0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3766   -4.1917    0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4138   -4.6652   -0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0219   -3.8000   -1.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194   -2.5459   -1.4549 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    1.8585    0.7602 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6169    1.2601    1.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1791    3.5573    0.9264 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.5133    4.0059    2.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0509    4.2473   -0.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111    3.8124    0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162    5.0436    0.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3256    5.3745    0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0779    4.3880   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5237    3.1405   -0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083    2.8220   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5400   -3.2819    2.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0615   -2.0978    0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0516   -1.5169    2.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3003   -3.1891   -0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3172   -3.3218    1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2119   -1.2429   -1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1582    0.8405   -3.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8011    1.0454   -2.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3950   -0.5411   -3.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0741   -2.1457   -0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9339   -2.5377    1.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6833   -4.8646    1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7357   -5.6733   -0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0506   -4.1742   -2.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3817    0.4249    2.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0266    2.0528    2.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    1.0878    0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606    5.8486    1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7205    6.3678    0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1189    4.6029   -0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1835    2.4235   -0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 11 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  2  0
 23 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 10  1  0
 20 15  1  0
 31 26  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  8 40  1  0
 13 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  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      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   2.310   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      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   1.540   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       1.334   6.930   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       2.667   4.620   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       3.483  -1.306   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.206  -0.054   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   31  S   UNK     0       2.667   0.000   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2   13                                                            
CONECT    3   23                                                            
CONECT    4    1   28                                                       
CONECT    5    6    9                                                       
CONECT    6    5   10                                                       
CONECT    7    8   11                                                       
CONECT    8    7   12                                                       
CONECT    9    5   14                                                       
CONECT   10    6   15                                                       
CONECT   11    7   16                                                       
CONECT   12    8   21                                                       
CONECT   13    2   29   30                                                  
CONECT   14    9   15   18                                                  
CONECT   15   10   14   31                                                  
CONECT   16   11   21   22                                                  
CONECT   17   18   19   23                                                  
CONECT   18   14   17   29                                                  
CONECT   19   17   22   24                                                  
CONECT   20   25   28   30                                                  
CONECT   21   12   16                                                       
CONECT   22   16   19                                                       
CONECT   23    3   17   31                                                  
CONECT   24   19                                                            
CONECT   25   20                                                            
CONECT   26   31                                                            
CONECT   27   31                                                            
CONECT   28    4   20                                                       
CONECT   29   13   18                                                       
CONECT   30   13   20                                                       
CONECT   31   15   23   26   27                                             
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0248361
HETATM    1  C1  UNL     1      -6.226  -2.401   1.667  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.954  -2.682   0.855  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.404  -1.460   0.476  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.242  -1.370  -0.273  1.00  0.00           C  
HETATM    5  O2  UNL     1      -2.702  -2.461  -0.598  1.00  0.00           O  
HETATM    6  O3  UNL     1      -2.664  -0.204  -0.669  1.00  0.00           O  
HETATM    7  C4  UNL     1      -1.439  -0.135  -1.459  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.954   0.353  -2.841  1.00  0.00           C  
HETATM    9  O4  UNL     1      -0.592   0.643  -0.882  1.00  0.00           O  
HETATM   10  C6  UNL     1       0.273   1.435  -0.294  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.493   1.042   0.043  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.970  -0.307  -0.227  1.00  0.00           C  
HETATM   13  O5  UNL     1       1.146  -1.213  -0.843  1.00  0.00           O  
HETATM   14  N1  UNL     1       3.144  -0.724   0.080  1.00  0.00           N  
HETATM   15  C9  UNL     1       3.568  -2.043  -0.200  1.00  0.00           C  
HETATM   16  C10 UNL     1       3.955  -2.888   0.820  1.00  0.00           C  
HETATM   17  C11 UNL     1       4.377  -4.192   0.563  1.00  0.00           C  
HETATM   18  C12 UNL     1       4.414  -4.665  -0.732  1.00  0.00           C  
HETATM   19  C13 UNL     1       4.022  -3.800  -1.730  1.00  0.00           C  
HETATM   20  N2  UNL     1       3.619  -2.546  -1.455  1.00  0.00           N  
HETATM   21  N3  UNL     1       2.442   1.859   0.760  1.00  0.00           N  
HETATM   22  C14 UNL     1       3.617   1.260   1.368  1.00  0.00           C  
HETATM   23  S1  UNL     1       2.179   3.557   0.926  1.00  0.00           S  
HETATM   24  O6  UNL     1       2.513   4.006   2.322  1.00  0.00           O  
HETATM   25  O7  UNL     1       3.051   4.247  -0.079  1.00  0.00           O  
HETATM   26  C15 UNL     1       0.511   3.812   0.536  1.00  0.00           C  
HETATM   27  C16 UNL     1      -0.016   5.044   0.783  1.00  0.00           C  
HETATM   28  C17 UNL     1      -1.326   5.375   0.464  1.00  0.00           C  
HETATM   29  C18 UNL     1      -2.078   4.388  -0.123  1.00  0.00           C  
HETATM   30  C19 UNL     1      -1.524   3.141  -0.366  1.00  0.00           C  
HETATM   31  C20 UNL     1      -0.208   2.822  -0.038  1.00  0.00           C  
HETATM   32  H1  UNL     1      -6.540  -3.282   2.252  1.00  0.00           H  
HETATM   33  H2  UNL     1      -7.061  -2.098   0.989  1.00  0.00           H  
HETATM   34  H3  UNL     1      -6.052  -1.517   2.325  1.00  0.00           H  
HETATM   35  H4  UNL     1      -5.300  -3.189  -0.087  1.00  0.00           H  
HETATM   36  H5  UNL     1      -4.317  -3.322   1.467  1.00  0.00           H  
HETATM   37  H6  UNL     1      -1.212  -1.243  -1.581  1.00  0.00           H  
HETATM   38  H7  UNL     1      -1.158   0.841  -3.407  1.00  0.00           H  
HETATM   39  H8  UNL     1      -2.801   1.045  -2.668  1.00  0.00           H  
HETATM   40  H9  UNL     1      -2.395  -0.541  -3.319  1.00  0.00           H  
HETATM   41  H10 UNL     1       1.074  -2.146  -0.460  1.00  0.00           H  
HETATM   42  H11 UNL     1       3.934  -2.538   1.841  1.00  0.00           H  
HETATM   43  H12 UNL     1       4.683  -4.865   1.356  1.00  0.00           H  
HETATM   44  H13 UNL     1       4.736  -5.673  -0.969  1.00  0.00           H  
HETATM   45  H14 UNL     1       4.051  -4.174  -2.763  1.00  0.00           H  
HETATM   46  H15 UNL     1       3.382   0.425   2.061  1.00  0.00           H  
HETATM   47  H16 UNL     1       4.027   2.053   2.080  1.00  0.00           H  
HETATM   48  H17 UNL     1       4.449   1.088   0.679  1.00  0.00           H  
HETATM   49  H18 UNL     1       0.561   5.849   1.249  1.00  0.00           H  
HETATM   50  H19 UNL     1      -1.721   6.368   0.673  1.00  0.00           H  
HETATM   51  H20 UNL     1      -3.119   4.603  -0.394  1.00  0.00           H  
HETATM   52  H21 UNL     1      -2.183   2.424  -0.834  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35   36
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8    9   37
CONECT    8   38   39   40
CONECT    9   10
CONECT   10   11   11   31
CONECT   11   12   21
CONECT   12   13   14   14
CONECT   13   41
CONECT   14   15
CONECT   15   16   16   20
CONECT   16   17   42
CONECT   17   18   18   43
CONECT   18   19   44
CONECT   19   20   20   45
CONECT   21   22   23
CONECT   22   46   47   48
CONECT   23   24   24   25   25
CONECT   23   26
CONECT   26   27   27   31
CONECT   27   28   49
CONECT   28   29   29   50
CONECT   29   30   51
CONECT   30   31   31   52
END

HMDB0248361
     RDKit          3D
Ampiroxicam
 52 54  0  0  0  0  0  0  0  0999 V2000
   -6.2261   -2.4009    1.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9544   -2.6824    0.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4041   -1.4599    0.4762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2423   -1.3703   -0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7021   -2.4612   -0.5981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6645   -0.2039   -0.6693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4392   -0.1346   -1.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9544    0.3530   -2.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919    0.6426   -0.8820 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2733    1.4353   -0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4928    1.0416    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702   -0.3071   -0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463   -1.2126   -0.8429 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437   -0.7237    0.0795 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5682   -2.0428   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9554   -2.8876    0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3766   -4.1917    0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4138   -4.6652   -0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0219   -3.8000   -1.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194   -2.5459   -1.4549 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    1.8585    0.7602 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6169    1.2601    1.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1791    3.5573    0.9264 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.5133    4.0059    2.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0509    4.2473   -0.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111    3.8124    0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162    5.0436    0.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3256    5.3745    0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0779    4.3880   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5237    3.1405   -0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083    2.8220   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5400   -3.2819    2.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0615   -2.0978    0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0516   -1.5169    2.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3003   -3.1891   -0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3172   -3.3218    1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2119   -1.2429   -1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1582    0.8405   -3.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8011    1.0454   -2.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3950   -0.5411   -3.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0741   -2.1457   -0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9339   -2.5377    1.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6833   -4.8646    1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7357   -5.6733   -0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0506   -4.1742   -2.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3817    0.4249    2.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0266    2.0528    2.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    1.0878    0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606    5.8486    1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7205    6.3678    0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1189    4.6029   -0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1835    2.4235   -0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 11 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  2  0
 23 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 10  1  0
 20 15  1  0
 31 26  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  8 40  1  0
 13 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ampiroxicamum	ChEBI
Carbonic acid ethyl 1-({2-methyl-3-[(2-pyridinylamino)carbonyl]-2H-1,2-benzothiazin-4-yl}oxy)ethyl ester S,S-dioxide	ChEBI
CP 65703	ChEBI
CP-65703	ChEBI
Flucam	ChEBI
Carbonate ethyl 1-({2-methyl-3-[(2-pyridinylamino)carbonyl]-2H-1,2-benzothiazin-4-yl}oxy)ethyl ester S,S-dioxide	Generator

Chemical Formula

C₂₀H₂₁N₃O₇S

Average Molecular Weight

447.46

Monoisotopic Molecular Weight

447.110021202

IUPAC Name

4-{1-[(ethoxycarbonyl)oxy]ethoxy}-2-methyl-1,1-dioxo-N-(pyridin-2-yl)-2H-1λ⁶,2-benzothiazine-3-carboximidic acid

Traditional Name

ampiroxicam

CAS Registry Number

Not Available

SMILES

CCOC(=O)OC(C)OC1=C(N(C)S(=O)(=O)C2=CC=CC=C12)C(O)=NC1=CC=CC=N1

InChI Identifier

InChI=1S/C20H21N3O7S/c1-4-28-20(25)30-13(2)29-18-14-9-5-6-10-15(14)31(26,27)23(3)17(18)19(24)22-16-11-7-8-12-21-16/h5-13H,4H2,1-3H3,(H,21,22,24)

InChI Key

LSNWBKACGXCGAJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzothiazines. These are organic compounds containing a benzene fused to a thiazine ring (a six-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzothiazines

Sub Class

Not Available

Direct Parent

Benzothiazines

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Benzothiazine
N-arylamide
Ortho-thiazine
Carbonic acid diester
Pyridine
Imidolactam
Benzenoid
Organosulfonic acid amide
Heteroaromatic compound
Organic sulfonic acid or derivatives
Vinylogous ester
Organosulfonic acid or derivatives
Carboxamide group
Carbonic acid derivative
Secondary carboxylic acid amide
Acetal
Carboxylic acid derivative
Azacycle
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Organic oxide
Organopnictogen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

monocarboxylic acid amide (CHEBI:31210 )
sulfonamide (CHEBI:31210 )
acetal (CHEBI:31210 )
benzothiazine (CHEBI:31210 )
aminopyridine (CHEBI:31210 )
etabonate ester (CHEBI:31210 )

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	2.52	ALOGPS
logP	2.68	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	4.27	ChemAxon
pKa (Strongest Basic)	2.43	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	127.62 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	114.02 m³·mol⁻¹	ChemAxon
Polarizability	43.4 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	227.471	30932474
DeepCCS	[M+Na]+	203.038	30932474
AllCCS	[M+H]+	202.7	32859911
AllCCS	[M+H-H2O]+	200.3	32859911
AllCCS	[M+NH4]+	204.9	32859911
AllCCS	[M+Na]+	205.5	32859911
AllCCS	[M-H]-	198.2	32859911
AllCCS	[M+Na-2H]-	198.6	32859911
AllCCS	[M+HCOO]-	199.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ampiroxicam	CCOC(=O)OC(C)OC1=C(N(C)S(=O)(=O)C2=CC=CC=C12)C(O)=NC1=CC=CC=N1	4973.4	Standard polar	33892256
Ampiroxicam	CCOC(=O)OC(C)OC1=C(N(C)S(=O)(=O)C2=CC=CC=C12)C(O)=NC1=CC=CC=N1	3103.9	Standard non polar	33892256
Ampiroxicam	CCOC(=O)OC(C)OC1=C(N(C)S(=O)(=O)C2=CC=CC=C12)C(O)=NC1=CC=CC=N1	3151.3	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 - Ampiroxicam GC-MS (Non-derivatized) - 70eV, Positive	splash10-0929-5639100000-88458f0c6cbe52d51564	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ampiroxicam GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ampiroxicam GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ampiroxicam GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ampiroxicam 35V, Positive-QTOF	splash10-007k-4906000000-b9adea495e4cbd3075a0	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ampiroxicam 10V, Positive-QTOF	splash10-052g-9108300000-b204124219891061ea7b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ampiroxicam 20V, Positive-QTOF	splash10-0006-9703100000-6c0f46673a20812f750e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ampiroxicam 40V, Positive-QTOF	splash10-00dj-9820000000-4a9672f385560df508d3	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ampiroxicam 10V, Negative-QTOF	splash10-0a4j-6009600000-a557daad5e3cc9a53773	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ampiroxicam 20V, Negative-QTOF	splash10-00di-9004300000-958476b8a311b33d7e21	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ampiroxicam 40V, Negative-QTOF	splash10-00kf-7910000000-1a8544df768adf037ad4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ampiroxicam 10V, Positive-QTOF	splash10-000t-0009900000-741a306e5a1f0563cc0b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ampiroxicam 20V, Positive-QTOF	splash10-001j-4009400000-7adbc5146f4d7bdec9cd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ampiroxicam 40V, Positive-QTOF	splash10-0002-9123100000-da3ec4ed4ffd4edaa248	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ampiroxicam 10V, Negative-QTOF	splash10-0a4i-1009100000-a2bb433650f511669dfe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ampiroxicam 20V, Negative-QTOF	splash10-0ikj-9040000000-5dde6481cf641b50b68c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ampiroxicam 40V, Negative-QTOF	splash10-0gvo-6091000000-022214033884d4f7df5f	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

2091

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ampiroxicam

METLIN ID

Not Available

PubChem Compound

2176

PDB ID

Not Available

ChEBI ID

31210

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 Ampiroxicam (HMDB0248361)

MOL for HMDB0248361 (Ampiroxicam)

3D MOL for HMDB0248361 (Ampiroxicam)

3D SDF for HMDB0248361 (Ampiroxicam)

3D-SDF for HMDB0248361 (Ampiroxicam)

PDB for HMDB0248361 (Ampiroxicam)

3D PDB for HMDB0248361 (Ampiroxicam)

SMILES for HMDB0248361 (Ampiroxicam)

INCHI for HMDB0248361 (Ampiroxicam)

Structure for HMDB0248361 (Ampiroxicam)

3D Structure for HMDB0248361 (Ampiroxicam)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra