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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:46:42 UTC

Update Date

2022-03-07 02:54:15 UTC

HMDB ID

HMDB0034850

Secondary Accession Numbers

HMDB34850

Metabolite Identification

Common Name

Metosulam

Description

Metosulam belongs to the class of organic compounds known as 1,2,4-triazolopyrimidine-2-sulfonanilides. These are polycyclic aromatic compounds containing a 1,2,4-triazolo[1,5-a]pyrimidine ring system, which is substituted with a sulfonanilide at the 2-position. Based on a literature review a significant number of articles have been published on Metosulam.

Structure

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


  Mrv0541 05061308052D          

 26 28  0  0  0  0            999 V2000
   -3.4712    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.0940    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    1.5229    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 12  8  2  0  0  0  0
 12 11  1  0  0  0  0
 15  8  1  0  0  0  0
 16 11  1  0  0  0  0
 17  9  2  0  0  0  0
 17 13  1  0  0  0  0
 18 13  2  0  0  0  0
 18 14  1  0  0  0  0
 19 14  2  0  0  0  0
 20 12  1  0  0  0  0
 21 10  1  0  0  0  0
 21 13  1  0  0  0  0
 21 19  1  0  0  0  0
 24  2  1  0  0  0  0
 24  9  1  0  0  0  0
 25  3  1  0  0  0  0
 25 10  1  0  0  0  0
 26 14  1  0  0  0  0
 26 20  1  0  0  0  0
 26 22  2  0  0  0  0
 26 23  2  0  0  0  0
M  END

HMDB0034850
     RDKit          3D
Metosulam
 39 41  0  0  0  0  0  0  0  0999 V2000
    4.9807    2.8048    1.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6258    1.4646    2.0500 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    0.8536    1.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558   -0.4429    1.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2858   -1.0188    0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8816   -2.3198    1.0410 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4460   -3.0554    2.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7109   -0.3674   -0.2615 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7800   -0.6997   -1.1429 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5433    0.3181   -1.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6129    0.3390   -3.3321 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.0904    1.2173   -4.4320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7088   -1.0597   -3.9265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1401    0.8970   -2.8365 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9598    0.2916   -1.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8816   -0.6602   -2.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0702   -1.1555   -3.8912 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6983   -1.2657   -1.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5966   -0.9181    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6738    0.0366    0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5540    0.4210    1.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8599    0.6367   -0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6727    1.8647   -0.0868 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3686    1.3029   -1.6013 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992    0.9037   -0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478    1.4650    0.2364 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4511    2.8293    0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6531    3.2573    2.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0698    3.4353    1.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7284   -0.9568    2.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411   -3.9873    2.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140   -2.4900    3.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5045   -3.3452    1.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5376    1.7816   -3.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4184   -2.0106   -1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2447   -1.3970    0.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4947    0.2654    2.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3463    1.5274    1.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7668   -0.1676    2.3674 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
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
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 20 21  1  0
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 22 23  1  0
 10 24  1  0
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 25 26  1  0
 26  3  2  0
 25  8  1  0
 22 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  7 31  1  0
  7 32  1  0
  7 33  1  0
 14 34  1  0
 18 35  1  0
 19 36  1  0
 21 37  1  0
 21 38  1  0
 21 39  1  0
M  END


  Mrv0541 05061308052D          

 26 28  0  0  0  0            999 V2000
   -3.4712    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.0940    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    1.5229    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 12  8  2  0  0  0  0
 12 11  1  0  0  0  0
 15  8  1  0  0  0  0
 16 11  1  0  0  0  0
 17  9  2  0  0  0  0
 17 13  1  0  0  0  0
 18 13  2  0  0  0  0
 18 14  1  0  0  0  0
 19 14  2  0  0  0  0
 20 12  1  0  0  0  0
 21 10  1  0  0  0  0
 21 13  1  0  0  0  0
 21 19  1  0  0  0  0
 24  2  1  0  0  0  0
 24  9  1  0  0  0  0
 25  3  1  0  0  0  0
 25 10  1  0  0  0  0
 26 14  1  0  0  0  0
 26 20  1  0  0  0  0
 26 22  2  0  0  0  0
 26 23  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034850

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=NC2=NC(=NN2C(OC)=C1)S(=O)(=O)NC1=C(Cl)C=CC(C)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C14H13Cl2N5O4S/c1-7-4-5-8(15)12(11(7)16)20-26(22,23)14-18-13-17-9(24-2)6-10(25-3)21(13)19-14/h4-6,20H,1-3H3

> <INCHI_KEY>
VGHPMIFEKOFHHQ-UHFFFAOYSA-N

> <FORMULA>
C14H13Cl2N5O4S

> <MOLECULAR_WEIGHT>
418.255

> <EXACT_MASS>
417.006530033

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
39.17116260867917

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2,6-dichloro-3-methylphenyl)-5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
3.468920647666666

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.793961967534287

> <JCHEM_PKA_STRONGEST_BASIC>
-3.48465767796038

> <JCHEM_POLAR_SURFACE_AREA>
107.71000000000001

> <JCHEM_REFRACTIVITY>
107.52709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
metosulam

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034850
     RDKit          3D
Metosulam
 39 41  0  0  0  0  0  0  0  0999 V2000
    4.9807    2.8048    1.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6258    1.4646    2.0500 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    0.8536    1.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558   -0.4429    1.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2858   -1.0188    0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8816   -2.3198    1.0410 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4460   -3.0554    2.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7109   -0.3674   -0.2615 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7800   -0.6997   -1.1429 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5433    0.3181   -1.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6129    0.3390   -3.3321 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.0904    1.2173   -4.4320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7088   -1.0597   -3.9265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1401    0.8970   -2.8365 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9598    0.2916   -1.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8816   -0.6602   -2.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0702   -1.1555   -3.8912 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6983   -1.2657   -1.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5966   -0.9181    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6738    0.0366    0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5540    0.4210    1.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8599    0.6367   -0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6727    1.8647   -0.0868 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3686    1.3029   -1.6013 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992    0.9037   -0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478    1.4650    0.2364 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4511    2.8293    0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6531    3.2573    2.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0698    3.4353    1.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7284   -0.9568    2.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411   -3.9873    2.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140   -2.4900    3.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5045   -3.3452    1.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5376    1.7816   -3.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4184   -2.0106   -1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2447   -1.3970    0.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4947    0.2654    2.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3463    1.5274    1.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7668   -0.1676    2.3674 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
  5  6  1  0
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  5  8  1  0
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  9 10  2  0
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 25 26  1  0
 26  3  2  0
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 22 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  7 31  1  0
  7 32  1  0
  7 33  1  0
 14 34  1  0
 18 35  1  0
 19 36  1  0
 21 37  1  0
 21 38  1  0
 21 39  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -6.480   0.175   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.591   5.923   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.590  -1.007   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.170  -1.158   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.630  -1.158   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.940   0.175   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.860   0.175   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.170   1.509   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.630   1.509   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   15 Cl   UNK     0      -0.320   0.175   0.000  0.00  0.00          Cl+0
HETATM   16 Cl   UNK     0      -4.940   2.843   0.000  0.00  0.00          Cl+0
HETATM   17  N   UNK     0       4.924   4.383   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      -1.860   2.843   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0       3.590   2.073   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0      -0.320   1.303   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.320   4.383   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       7.591   4.383   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.924  -0.237   0.000  0.00  0.00           O+0
HETATM   26  S   UNK     0      -0.320   2.843   0.000  0.00  0.00           S+0
CONECT    1    7                                                            
CONECT    2   24                                                            
CONECT    3   25                                                            
CONECT    4    5    7                                                       
CONECT    5    4    8                                                       
CONECT    6    9   10                                                       
CONECT    7    1    4   11                                                  
CONECT    8    5   12   15                                                  
CONECT    9    6   17   24                                                  
CONECT   10    6   21   25                                                  
CONECT   11    7   12   16                                                  
CONECT   12    8   11   20                                                  
CONECT   13   17   18   21                                                  
CONECT   14   18   19   26                                                  
CONECT   15    8                                                            
CONECT   16   11                                                            
CONECT   17    9   13                                                       
CONECT   18   13   14                                                       
CONECT   19   14   21                                                       
CONECT   20   12   26                                                       
CONECT   21   10   13   19                                                  
CONECT   22   26                                                            
CONECT   23   26                                                            
CONECT   24    2    9                                                       
CONECT   25    3   10                                                       
CONECT   26   14   20   22   23                                             
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0034850
HETATM    1  C1  UNL     1       4.981   2.805   1.698  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.626   1.465   2.050  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.640   0.854   1.264  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.256  -0.443   1.557  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.286  -1.019   0.768  1.00  0.00           C  
HETATM    6  O2  UNL     1       1.882  -2.320   1.041  1.00  0.00           O  
HETATM    7  C5  UNL     1       2.446  -3.055   2.106  1.00  0.00           C  
HETATM    8  N1  UNL     1       1.711  -0.367  -0.262  1.00  0.00           N  
HETATM    9  N2  UNL     1       0.780  -0.700  -1.143  1.00  0.00           N  
HETATM   10  C6  UNL     1       0.543   0.318  -1.992  1.00  0.00           C  
HETATM   11  S1  UNL     1      -0.613   0.339  -3.332  1.00  0.00           S  
HETATM   12  O3  UNL     1      -0.090   1.217  -4.432  1.00  0.00           O  
HETATM   13  O4  UNL     1      -0.709  -1.060  -3.926  1.00  0.00           O  
HETATM   14  N3  UNL     1      -2.140   0.897  -2.836  1.00  0.00           N  
HETATM   15  C7  UNL     1      -2.960   0.292  -1.873  1.00  0.00           C  
HETATM   16  C8  UNL     1      -3.882  -0.660  -2.226  1.00  0.00           C  
HETATM   17 CL1  UNL     1      -4.070  -1.155  -3.891  1.00  0.00          CL  
HETATM   18  C9  UNL     1      -4.698  -1.266  -1.279  1.00  0.00           C  
HETATM   19  C10 UNL     1      -4.597  -0.918   0.045  1.00  0.00           C  
HETATM   20  C11 UNL     1      -3.674   0.037   0.408  1.00  0.00           C  
HETATM   21  C12 UNL     1      -3.554   0.421   1.836  1.00  0.00           C  
HETATM   22  C13 UNL     1      -2.860   0.637  -0.553  1.00  0.00           C  
HETATM   23 CL2  UNL     1      -1.673   1.865  -0.087  1.00  0.00          CL  
HETATM   24  N4  UNL     1       1.369   1.303  -1.601  1.00  0.00           N  
HETATM   25  C14 UNL     1       2.099   0.904  -0.536  1.00  0.00           C  
HETATM   26  N5  UNL     1       3.048   1.465   0.236  1.00  0.00           N  
HETATM   27  H1  UNL     1       5.451   2.829   0.698  1.00  0.00           H  
HETATM   28  H2  UNL     1       5.653   3.257   2.429  1.00  0.00           H  
HETATM   29  H3  UNL     1       4.070   3.435   1.638  1.00  0.00           H  
HETATM   30  H4  UNL     1       3.728  -0.957   2.391  1.00  0.00           H  
HETATM   31  H5  UNL     1       1.841  -3.987   2.228  1.00  0.00           H  
HETATM   32  H6  UNL     1       2.414  -2.490   3.067  1.00  0.00           H  
HETATM   33  H7  UNL     1       3.504  -3.345   1.866  1.00  0.00           H  
HETATM   34  H8  UNL     1      -2.538   1.782  -3.277  1.00  0.00           H  
HETATM   35  H9  UNL     1      -5.418  -2.011  -1.562  1.00  0.00           H  
HETATM   36  H10 UNL     1      -5.245  -1.397   0.805  1.00  0.00           H  
HETATM   37  H11 UNL     1      -4.495   0.265   2.395  1.00  0.00           H  
HETATM   38  H12 UNL     1      -3.346   1.527   1.914  1.00  0.00           H  
HETATM   39  H13 UNL     1      -2.767  -0.168   2.367  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4   26   26
CONECT    4    5    5   30
CONECT    5    6    8
CONECT    6    7
CONECT    7   31   32   33
CONECT    8    9   25
CONECT    9   10   10
CONECT   10   11   24
CONECT   11   12   12   13   13
CONECT   11   14
CONECT   14   15   34
CONECT   15   16   16   22
CONECT   16   17   18
CONECT   18   19   19   35
CONECT   19   20   36
CONECT   20   21   22   22
CONECT   21   37   38   39
CONECT   22   23
CONECT   24   25   25
CONECT   25   26
END

HMDB0034850
     RDKit          3D
Metosulam
 39 41  0  0  0  0  0  0  0  0999 V2000
    4.9807    2.8048    1.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6258    1.4646    2.0500 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    0.8536    1.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558   -0.4429    1.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2858   -1.0188    0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8816   -2.3198    1.0410 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4460   -3.0554    2.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7109   -0.3674   -0.2615 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7800   -0.6997   -1.1429 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5433    0.3181   -1.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6129    0.3390   -3.3321 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.0904    1.2173   -4.4320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7088   -1.0597   -3.9265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1401    0.8970   -2.8365 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9598    0.2916   -1.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8816   -0.6602   -2.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0702   -1.1555   -3.8912 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6983   -1.2657   -1.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5966   -0.9181    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6738    0.0366    0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5540    0.4210    1.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8599    0.6367   -0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6727    1.8647   -0.0868 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3686    1.3029   -1.6013 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992    0.9037   -0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478    1.4650    0.2364 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4511    2.8293    0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6531    3.2573    2.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0698    3.4353    1.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7284   -0.9568    2.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411   -3.9873    2.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140   -2.4900    3.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5045   -3.3452    1.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5376    1.7816   -3.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4184   -2.0106   -1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2447   -1.3970    0.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4947    0.2654    2.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3463    1.5274    1.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7668   -0.1676    2.3674 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
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 10 24  1  0
 24 25  2  0
 25 26  1  0
 26  3  2  0
 25  8  1  0
 22 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  7 31  1  0
  7 32  1  0
  7 33  1  0
 14 34  1  0
 18 35  1  0
 19 36  1  0
 21 37  1  0
 21 38  1  0
 21 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
DE 511	HMDB
N-(2,6-dichloro-3-Methylphenyl)-5,7-dimethoxy[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide, 9ci	HMDB
XDE 511	HMDB
XRD 511	HMDB
N-(2,6-Dichloro-3-methylphenyl)-5,7-dimethoxy-1,2,4-triazolo-(1,5a)-pyrimidine-2-sulfonamide	MeSH

Chemical Formula

C₁₄H₁₃Cl₂N₅O₄S

Average Molecular Weight

418.255

Monoisotopic Molecular Weight

417.006530033

IUPAC Name

N-(2,6-dichloro-3-methylphenyl)-5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide

Traditional Name

metosulam

CAS Registry Number

139528-85-1

SMILES

COC1=NC2=NC(=NN2C(OC)=C1)S(=O)(=O)NC1=C(Cl)C=CC(C)=C1Cl

InChI Identifier

InChI=1S/C14H13Cl2N5O4S/c1-7-4-5-8(15)12(11(7)16)20-26(22,23)14-18-13-17-9(24-2)6-10(25-3)21(13)19-14/h4-6,20H,1-3H3

InChI Key

VGHPMIFEKOFHHQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2,4-triazolopyrimidine-2-sulfonanilides. These are polycyclic aromatic compounds containing a 1,2,4-triazolo[1,5-a]pyrimidine ring system, which is substituted with a sulfonanilide at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Triazolopyrimidines

Sub Class

1,2,4-triazolopyrimidine-2-sulfonamides

Direct Parent

1,2,4-triazolopyrimidine-2-sulfonanilides

Alternative Parents

Substituents

1,2,4-triazolopyrimidine-2-sulfonanilide
Sulfanilide
1,3-dichlorobenzene
Alkyl aryl ether
Chlorobenzene
Halobenzene
Toluene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Pyrimidine
Organosulfonic acid amide
Azole
Heteroaromatic compound
Aminosulfonyl compound
1,2,4-triazole
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Triazole
Sulfonyl
Azacycle
Ether
Organonitrogen compound
Organochloride
Organohalogen compound
Organooxygen compound
Organosulfur compound
Organic oxygen compound
Organopnictogen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

sulfonamide (CHEBI:82024 )
Anilide herbicides (C18867 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0034850)

Cellular substructure

Membrane (HMDB: HMDB0034850)

Source

Exogenous

Food

Food (HMDB: HMDB0034850)

Not Available

Nutrient (HMDB: HMDB0034850)

Environmental role

Environmental contaminant (HMDB: HMDB0034850)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	224 - 226 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.2 mg/mL at 20 °C	Not Available
LogP	3.08	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.02 g/L	ALOGPS
logP	3.76	ALOGPS
logP	3.47	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	8.79	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	107.71 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	107.53 m³·mol⁻¹	ChemAxon
Polarizability	39.17 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	181.856	30932474
DeepCCS	[M-H]-	179.498	30932474
DeepCCS	[M-2H]-	213.559	30932474
DeepCCS	[M+Na]+	188.709	30932474
AllCCS	[M+H]+	187.2	32859911
AllCCS	[M+H-H2O]+	184.5	32859911
AllCCS	[M+NH4]+	189.6	32859911
AllCCS	[M+Na]+	190.3	32859911
AllCCS	[M-H]-	183.4	32859911
AllCCS	[M+Na-2H]-	183.0	32859911
AllCCS	[M+HCOO]-	182.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Metosulam	COC1=NC2=NC(=NN2C(OC)=C1)S(=O)(=O)NC1=C(Cl)C=CC(C)=C1Cl	4486.5	Standard polar	33892256
Metosulam	COC1=NC2=NC(=NN2C(OC)=C1)S(=O)(=O)NC1=C(Cl)C=CC(C)=C1Cl	3191.8	Standard non polar	33892256
Metosulam	COC1=NC2=NC(=NN2C(OC)=C1)S(=O)(=O)NC1=C(Cl)C=CC(C)=C1Cl	3285.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Metosulam,1TMS,isomer #1	COC1=NC2=NC(S(=O)(=O)N(C3=C(Cl)C=CC(C)=C3Cl)[Si](C)(C)C)=NN2C(OC)=C1	3205.4	Semi standard non polar	33892256
Metosulam,1TMS,isomer #1	COC1=NC2=NC(S(=O)(=O)N(C3=C(Cl)C=CC(C)=C3Cl)[Si](C)(C)C)=NN2C(OC)=C1	3306.4	Standard non polar	33892256
Metosulam,1TBDMS,isomer #1	COC1=NC2=NC(S(=O)(=O)N(C3=C(Cl)C=CC(C)=C3Cl)[Si](C)(C)C(C)(C)C)=NN2C(OC)=C1	3430.4	Semi standard non polar	33892256
Metosulam,1TBDMS,isomer #1	COC1=NC2=NC(S(=O)(=O)N(C3=C(Cl)C=CC(C)=C3Cl)[Si](C)(C)C(C)(C)C)=NN2C(OC)=C1	3559.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Metosulam GC-MS (Non-derivatized) - 70eV, Positive	splash10-00fr-1901000000-23b7edb5285cc3e532da	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Metosulam GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Metosulam 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 - Metosulam LC-ESI-QFT , negative-QTOF	splash10-004i-0900300000-4ae433576b73cf555729	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metosulam LC-ESI-QFT , negative-QTOF	splash10-004i-0900000000-c108efba7da6eb13d77f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metosulam LC-ESI-QFT , negative-QTOF	splash10-03fr-1900000000-412dcd27ef7a795ea335	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metosulam LC-ESI-QFT , negative-QTOF	splash10-02t9-6900000000-184829c3a2880c58a8b1	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metosulam LC-ESI-QFT , negative-QTOF	splash10-014i-9300000000-45ef62498931fcfb2f08	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metosulam LC-ESI-QFT , negative-QTOF	splash10-014i-9100000000-564193de3dcd6f5d0202	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metosulam LC-ESI-QFT , positive-QTOF	splash10-014i-0000900000-cb75f9032f7a4f751624	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metosulam LC-ESI-QFT , positive-QTOF	splash10-00di-0900000000-cc66636c952080c94502	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metosulam LC-ESI-QFT , positive-QTOF	splash10-00di-0900000000-a14bd0a79cef05c2e4e4	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metosulam LC-ESI-QFT , positive-QTOF	splash10-00di-0900000000-03e7aa4f802c423e33de	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metosulam LC-ESI-QFT , positive-QTOF	splash10-006x-0900000000-aca363f3934ced2b496e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metosulam LC-ESI-QFT , positive-QTOF	splash10-0006-1900000000-74a784fe1dfc0100c457	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metosulam 60V, Negative-QTOF	splash10-02t9-6900000000-a25e133c81dd6c32b091	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metosulam 45V, Negative-QTOF	splash10-03fr-1900000000-ffbdef9e333c34c8f489	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metosulam 30V, Negative-QTOF	splash10-004i-0900000000-0d461f8c2e51fc9d9bc5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metosulam 45V, Positive-QTOF	splash10-00di-0900000000-2b150fcbafac9bad6548	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metosulam 30V, Positive-QTOF	splash10-00di-0900000000-7cfb81f8c686cd14a2fd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metosulam 60V, Positive-QTOF	splash10-00di-0900000000-efcba083eec32dad7f5a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metosulam 15V, Negative-QTOF	splash10-004i-0900300000-74ab6d596cb982582bd7	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metosulam 10V, Positive-QTOF	splash10-014i-0000900000-fc23f4f7f8ff18d11d70	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metosulam 20V, Positive-QTOF	splash10-00kr-0090700000-abc96b7f1b11ad29eda9	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metosulam 40V, Positive-QTOF	splash10-00s9-8429700000-031cb292892bf69bd6ac	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metosulam 10V, Negative-QTOF	splash10-014i-0200900000-ea49eea92f929edb9027	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metosulam 20V, Negative-QTOF	splash10-014r-1137900000-b092bda2b4f2c23aa6e3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metosulam 40V, Negative-QTOF	splash10-000i-5192000000-be42220f00f812160281	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB013416

KNApSAcK ID

Not Available

Chemspider ID

77938

KEGG Compound ID

C18867

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86422

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1071731

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Metosulam (HMDB0034850)

MOL for HMDB0034850 (Metosulam)

3D MOL for HMDB0034850 (Metosulam)

3D SDF for HMDB0034850 (Metosulam)

3D-SDF for HMDB0034850 (Metosulam)

PDB for HMDB0034850 (Metosulam)

3D PDB for HMDB0034850 (Metosulam)

SMILES for HMDB0034850 (Metosulam)

INCHI for HMDB0034850 (Metosulam)

Structure for HMDB0034850 (Metosulam)

3D Structure for HMDB0034850 (Metosulam)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra