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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (4) Show 4 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2022-03-07 02:51:58 UTC

HMDB ID

HMDB0015382

Secondary Accession Numbers

HMDB15382

Metabolite Identification

Common Name

Mitiglinide

Description

Mitiglinide is only found in individuals that have used or taken this drug. It is a drug for the treatment of type 2 diabetes.Mitiglinide is thought to stimulate insulin secretion by binding to and blocking ATP-sensitive K(+) (K(ATP)) channels (Kir6.2/SUR1 complex, KATP channels) in pancreatic beta-cells. Closure of potassium channels causes depolarization which stimulates calcium influx through voltage-gated calcium channels. High intracellular calcium subsequently triggers the exocytosis of insulin granules.

Structure

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

HMDB0015382
     RDKit          3D
Mitiglinide
 48 50  0  0  0  0  0  0  0  0999 V2000
    1.3609   -3.2194   -0.3616 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511   -2.1428   -0.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2396   -2.0182   -1.9166 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2086   -1.0468   -0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3766    0.1435   -0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4252    0.5680   -1.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8833    0.8931   -2.4259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9514    0.6178   -1.0355 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0221    1.0235   -1.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2819    0.3528   -1.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1843    1.4342   -0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2019    0.9212    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1819   -0.6008    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7900   -0.9617    0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7882   -0.5791   -0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6308    0.2554    0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0793   -1.4382    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0720   -0.4026    0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8051    0.6038    1.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7562    1.5738    2.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    1.5616    1.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2778    0.5583    0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3214   -0.4043    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1482   -2.6045   -2.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8452   -0.8089   -1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0401    1.0291   -0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9395   -0.1085    0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0638    2.1280   -1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7814    0.6986   -2.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7385   -0.2052   -2.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5511    2.2391   -0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7277    1.8571   -1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2285    1.3016   -0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9472    1.2717    1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3758   -1.0807   -0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8929   -0.8695    0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6905   -2.0668    0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5712   -0.4305    1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3388   -1.4679   -0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0768    1.1801    0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0370   -0.3247    0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458   -2.3891    0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4566   -1.6981    1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8396    0.6193    2.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5324    2.3548    2.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7446    2.3121    1.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2480    0.5614    0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5637   -1.1910   -0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  4 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 16  8  1  0
 23 18  1  0
 15 10  1  0
  3 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
M  END

1252
  Mrv0541 02231215212D          

 23 25  0  0  1  0            999 V2000
    5.5787    1.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037    1.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412    0.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    0.4930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    1.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662    0.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787   -0.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -0.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162   -0.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162    0.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -0.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0537   -0.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0537   -1.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8788   -0.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8788   -1.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2913   -0.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 17  1  0  0  0  0
  3 17  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015382

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C(CC(=O)N1CC2CCCCC2C1)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H25NO3/c21-18(20-12-15-8-4-5-9-16(15)13-20)11-17(19(22)23)10-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13H2,(H,22,23)

> <INCHI_KEY>
WPGGHFDDFPHPOB-UHFFFAOYSA-N

> <FORMULA>
C19H25NO3

> <MOLECULAR_WEIGHT>
315.4067

> <EXACT_MASS>
315.183443671

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.26519611426754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-benzyl-4-(octahydro-1H-isoindol-2-yl)-4-oxobutanoic acid

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
2.924440013000001

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6218932386658

> <JCHEM_PKA_STRONGEST_BASIC>
-0.15324125556662593

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
88.30710000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glufast

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015382
     RDKit          3D
Mitiglinide
 48 50  0  0  0  0  0  0  0  0999 V2000
    1.3609   -3.2194   -0.3616 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511   -2.1428   -0.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2396   -2.0182   -1.9166 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2086   -1.0468   -0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3766    0.1435   -0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4252    0.5680   -1.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8833    0.8931   -2.4259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9514    0.6178   -1.0355 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0221    1.0235   -1.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2819    0.3528   -1.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1843    1.4342   -0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2019    0.9212    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1819   -0.6008    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7900   -0.9617    0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7882   -0.5791   -0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6308    0.2554    0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0793   -1.4382    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0720   -0.4026    0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8051    0.6038    1.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7562    1.5738    2.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    1.5616    1.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2778    0.5583    0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3214   -0.4043    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1482   -2.6045   -2.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8452   -0.8089   -1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0401    1.0291   -0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9395   -0.1085    0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0638    2.1280   -1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7814    0.6986   -2.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7385   -0.2052   -2.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5511    2.2391   -0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7277    1.8571   -1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2285    1.3016   -0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9472    1.2717    1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3758   -1.0807   -0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8929   -0.8695    0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6905   -2.0668    0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5712   -0.4305    1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3388   -1.4679   -0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0768    1.1801    0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0370   -0.3247    0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458   -2.3891    0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4566   -1.6981    1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8396    0.6193    2.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5324    2.3548    2.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7446    2.3121    1.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2480    0.5614    0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5637   -1.1910   -0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  4 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 16  8  1  0
 23 18  1  0
 15 10  1  0
  3 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1252                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      10.414   2.254   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      11.954   2.254   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      14.264   0.920   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       8.104   0.920   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       5.748   1.690   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.748   0.150   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.205   2.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.205  -0.319   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.414   2.460   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.414  -0.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.080   1.690   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.080   0.150   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.644   0.920   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.414  -0.413   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.954  -0.413   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.724  -1.747   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.724   0.920   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.264  -1.747   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.034  -0.413   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.034  -3.081   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.574  -0.413   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.574  -3.081   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.344  -1.747   0.000  0.00  0.00           C+0
CONECT    1   13                                                            
CONECT    2   17                                                            
CONECT    3   17                                                            
CONECT    4    7    8   13                                                  
CONECT    5    6    7    9                                                  
CONECT    6    5    8   10                                                  
CONECT    7    4    5                                                       
CONECT    8    4    6                                                       
CONECT    9    5   11                                                       
CONECT   10    6   12                                                       
CONECT   11    9   12                                                       
CONECT   12   10   11                                                       
CONECT   13    1    4   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   18                                                       
CONECT   17    2    3   15                                                  
CONECT   18   16   19   20                                                  
CONECT   19   18   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   23                                                       
CONECT   23   21   22                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0015382
HETATM    1  O1  UNL     1       1.361  -3.219  -0.362  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.251  -2.143  -0.987  1.00  0.00           C  
HETATM    3  O2  UNL     1       0.240  -2.018  -1.917  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.209  -1.047  -0.707  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.377   0.143  -0.249  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.425   0.568  -1.282  1.00  0.00           C  
HETATM    7  O3  UNL     1       0.883   0.893  -2.426  1.00  0.00           O  
HETATM    8  N1  UNL     1      -0.951   0.618  -1.035  1.00  0.00           N  
HETATM    9  C5  UNL     1      -2.022   1.023  -1.954  1.00  0.00           C  
HETATM   10  C6  UNL     1      -3.282   0.353  -1.451  1.00  0.00           C  
HETATM   11  C7  UNL     1      -4.184   1.434  -0.905  1.00  0.00           C  
HETATM   12  C8  UNL     1      -5.202   0.921   0.059  1.00  0.00           C  
HETATM   13  C9  UNL     1      -5.182  -0.601   0.159  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.790  -0.962   0.649  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.788  -0.579  -0.376  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.631   0.255   0.194  1.00  0.00           C  
HETATM   17  C13 UNL     1       3.079  -1.438   0.447  1.00  0.00           C  
HETATM   18  C14 UNL     1       4.072  -0.403   0.794  1.00  0.00           C  
HETATM   19  C15 UNL     1       3.805   0.604   1.704  1.00  0.00           C  
HETATM   20  C16 UNL     1       4.756   1.574   2.019  1.00  0.00           C  
HETATM   21  C17 UNL     1       5.993   1.562   1.433  1.00  0.00           C  
HETATM   22  C18 UNL     1       6.278   0.558   0.517  1.00  0.00           C  
HETATM   23  C19 UNL     1       5.321  -0.404   0.211  1.00  0.00           C  
HETATM   24  H1  UNL     1       0.148  -2.605  -2.730  1.00  0.00           H  
HETATM   25  H2  UNL     1       2.845  -0.809  -1.576  1.00  0.00           H  
HETATM   26  H3  UNL     1       2.040   1.029  -0.051  1.00  0.00           H  
HETATM   27  H4  UNL     1       0.940  -0.109   0.730  1.00  0.00           H  
HETATM   28  H5  UNL     1      -2.064   2.128  -1.912  1.00  0.00           H  
HETATM   29  H6  UNL     1      -1.781   0.699  -2.989  1.00  0.00           H  
HETATM   30  H7  UNL     1      -3.739  -0.205  -2.265  1.00  0.00           H  
HETATM   31  H8  UNL     1      -3.551   2.239  -0.429  1.00  0.00           H  
HETATM   32  H9  UNL     1      -4.728   1.857  -1.776  1.00  0.00           H  
HETATM   33  H10 UNL     1      -6.229   1.302  -0.133  1.00  0.00           H  
HETATM   34  H11 UNL     1      -4.947   1.272   1.099  1.00  0.00           H  
HETATM   35  H12 UNL     1      -5.376  -1.081  -0.805  1.00  0.00           H  
HETATM   36  H13 UNL     1      -5.893  -0.870   0.958  1.00  0.00           H  
HETATM   37  H14 UNL     1      -3.690  -2.067   0.838  1.00  0.00           H  
HETATM   38  H15 UNL     1      -3.571  -0.431   1.585  1.00  0.00           H  
HETATM   39  H16 UNL     1      -2.339  -1.468  -0.879  1.00  0.00           H  
HETATM   40  H17 UNL     1      -2.077   1.180   0.616  1.00  0.00           H  
HETATM   41  H18 UNL     1      -1.037  -0.325   0.897  1.00  0.00           H  
HETATM   42  H19 UNL     1       3.646  -2.389   0.214  1.00  0.00           H  
HETATM   43  H20 UNL     1       2.457  -1.698   1.348  1.00  0.00           H  
HETATM   44  H21 UNL     1       2.840   0.619   2.169  1.00  0.00           H  
HETATM   45  H22 UNL     1       4.532   2.355   2.732  1.00  0.00           H  
HETATM   46  H23 UNL     1       6.745   2.312   1.666  1.00  0.00           H  
HETATM   47  H24 UNL     1       7.248   0.561   0.066  1.00  0.00           H  
HETATM   48  H25 UNL     1       5.564  -1.191  -0.517  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   24
CONECT    4    5   17   25
CONECT    5    6   26   27
CONECT    6    7    7    8
CONECT    8    9   16
CONECT    9   10   28   29
CONECT   10   11   15   30
CONECT   11   12   31   32
CONECT   12   13   33   34
CONECT   13   14   35   36
CONECT   14   15   37   38
CONECT   15   16   39
CONECT   16   40   41
CONECT   17   18   42   43
CONECT   18   19   19   23
CONECT   19   20   44
CONECT   20   21   21   45
CONECT   21   22   46
CONECT   22   23   23   47
CONECT   23   48
END

HMDB0015382
     RDKit          3D
Mitiglinide
 48 50  0  0  0  0  0  0  0  0999 V2000
    1.3609   -3.2194   -0.3616 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511   -2.1428   -0.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2396   -2.0182   -1.9166 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2086   -1.0468   -0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3766    0.1435   -0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4252    0.5680   -1.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8833    0.8931   -2.4259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9514    0.6178   -1.0355 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0221    1.0235   -1.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2819    0.3528   -1.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1843    1.4342   -0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2019    0.9212    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1819   -0.6008    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7900   -0.9617    0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7882   -0.5791   -0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6308    0.2554    0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0793   -1.4382    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0720   -0.4026    0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8051    0.6038    1.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7562    1.5738    2.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    1.5616    1.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2778    0.5583    0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3214   -0.4043    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1482   -2.6045   -2.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8452   -0.8089   -1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0401    1.0291   -0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9395   -0.1085    0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0638    2.1280   -1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7814    0.6986   -2.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7385   -0.2052   -2.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5511    2.2391   -0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7277    1.8571   -1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2285    1.3016   -0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9472    1.2717    1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3758   -1.0807   -0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8929   -0.8695    0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6905   -2.0668    0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5712   -0.4305    1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3388   -1.4679   -0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0768    1.1801    0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0370   -0.3247    0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458   -2.3891    0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4566   -1.6981    1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8396    0.6193    2.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5324    2.3548    2.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7446    2.3121    1.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2480    0.5614    0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5637   -1.1910   -0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  4 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 16  8  1  0
 23 18  1  0
 15 10  1  0
  3 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
KAD-1229	HMDB
Mitiglinide calcium hydrate	HMDB
2-Benzyl-3-(hexahydro-2-isoindolinylcarbonyl)propionate	HMDB
Calcium 2-benzyl-3-(cis-hexahydro-2-isoindolinylcarbonyl)propionate dihydrate	HMDB
Miti-glinide	HMDB
2-Benzyl-4-(octahydro-1H-isoindol-2-yl)-4-oxobutanoate	Generator

Chemical Formula

C₁₉H₂₅NO₃

Average Molecular Weight

315.4067

Monoisotopic Molecular Weight

315.183443671

IUPAC Name

2-benzyl-4-(octahydro-1H-isoindol-2-yl)-4-oxobutanoic acid

Traditional Name

glufast

CAS Registry Number

145375-43-5

SMILES

OC(=O)C(CC(=O)N1CC2CCCCC2C1)CC1=CC=CC=C1

InChI Identifier

InChI=1S/C19H25NO3/c21-18(20-12-15-8-4-5-9-16(15)13-20)11-17(19(22)23)10-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13H2,(H,22,23)

InChI Key

WPGGHFDDFPHPOB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Phenylpropanoic acids

Sub Class

Not Available

Direct Parent

Phenylpropanoic acids

Alternative Parents

Substituents

3-phenylpropanoic-acid
Isoindoline
Isoindole
Isoindole or derivatives
N-acylpyrrolidine
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Cytoplasm (HMDB: HMDB0015382)
Membrane (HMDB: HMDB0015382)

Source

Exogenous

Exogenous (HMDB: HMDB0015382)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.071 g/L	Not Available
LogP	2.9	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.071 g/L	ALOGPS
logP	3.17	ALOGPS
logP	2.92	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	4.62	ChemAxon
pKa (Strongest Basic)	-0.15	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	57.61 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	88.31 m³·mol⁻¹	ChemAxon
Polarizability	35.27 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
DarkChem	[M+H]+	173.415	31661259
DarkChem	[M-H]-	169.96	31661259
DeepCCS	[M+H]+	172.216	30932474
DeepCCS	[M-H]-	169.858	30932474
DeepCCS	[M-2H]-	202.954	30932474
DeepCCS	[M+Na]+	178.309	30932474
AllCCS	[M+H]+	176.2	32859911
AllCCS	[M+H-H2O]+	173.2	32859911
AllCCS	[M+NH4]+	179.0	32859911
AllCCS	[M+Na]+	179.9	32859911
AllCCS	[M-H]-	178.8	32859911
AllCCS	[M+Na-2H]-	178.9	32859911
AllCCS	[M+HCOO]-	179.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.69 minutes	32390414
Predicted by Siyang on May 30, 2022	13.414 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.69 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	37.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2169.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	265.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	188.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	175.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	322.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	544.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	583.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	150.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1092.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	485.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1386.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	321.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	409.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	234.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	116.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	16.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mitiglinide	OC(=O)C(CC(=O)N1CC2CCCCC2C1)CC1=CC=CC=C1	4025.3	Standard polar	33892256
Mitiglinide	OC(=O)C(CC(=O)N1CC2CCCCC2C1)CC1=CC=CC=C1	2374.7	Standard non polar	33892256
Mitiglinide	OC(=O)C(CC(=O)N1CC2CCCCC2C1)CC1=CC=CC=C1	2704.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mitiglinide,1TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC(=O)N1CC2CCCCC2C1)CC1=CC=CC=C1	2651.0	Semi standard non polar	33892256
Mitiglinide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)N1CC2CCCCC2C1)CC1=CC=CC=C1	2900.2	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 - Mitiglinide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-7940000000-eaa4772f88667dc90148	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mitiglinide GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9350000000-5a01fff1575070c42570	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mitiglinide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mitiglinide 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mitiglinide 10V, Positive-QTOF	splash10-014i-1889000000-4469da50d367de3bc6f4	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mitiglinide 20V, Positive-QTOF	splash10-016r-1930000000-b2cf377ede14669aa0a4	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mitiglinide 40V, Positive-QTOF	splash10-014l-7900000000-54abd83754b63ce29bc1	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mitiglinide 10V, Negative-QTOF	splash10-03di-0249000000-bdf0ad9a7c47dfa50591	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mitiglinide 20V, Negative-QTOF	splash10-00di-0941000000-90d5e814aeb74ee12dd7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mitiglinide 40V, Negative-QTOF	splash10-00di-3900000000-c617972a4eb1e8474fc6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mitiglinide 10V, Positive-QTOF	splash10-014i-0229000000-38bf49e5cb28ce07770a	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mitiglinide 20V, Positive-QTOF	splash10-0gkc-0930000000-8ed17eda29172d7ab0c2	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mitiglinide 40V, Positive-QTOF	splash10-00di-5900000000-4b1b637819775befc1f2	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mitiglinide 10V, Negative-QTOF	splash10-03dj-0069000000-e642fd705f01d84b22de	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mitiglinide 20V, Negative-QTOF	splash10-02mi-0973000000-34b89a5cbea954510327	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mitiglinide 40V, Negative-QTOF	splash10-014l-2900000000-04607203c0ff9604a965	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01252	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01252	21059682	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

2310083

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Mitiglinide

METLIN ID

Not Available

PubChem Compound

3047758

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 2B7

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Its unique specificity for 3,4-catechol estrogens and estriol suggests it may play an important role in regulating the level and activity of these potent and active estrogen metabolites. Is also active with androsterone, hyodeoxycholic acid and tetrachlorocatechol (in vitro).
Gene Name:: UGT2B7
Uniprot ID:: P16662
Molecular weight:: 60720.15

References

Zhou SF, Zhou ZW, Yang LP, Cai JP: Substrates, inducers, inhibitors and structure-activity relationships of human Cytochrome P450 2C9 and implications in drug development. Curr Med Chem. 2009;16(27):3480-675. Epub 2009 Sep 1. [PubMed:19515014 ]

Enzyme Details

2. UDP-glucuronosyltransferase 1-3

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds.
Gene Name:: UGT1A3
Uniprot ID:: P35503
Molecular weight:: 60337.835

References

Zhou SF, Zhou ZW, Yang LP, Cai JP: Substrates, inducers, inhibitors and structure-activity relationships of human Cytochrome P450 2C9 and implications in drug development. Curr Med Chem. 2009;16(27):3480-675. Epub 2009 Sep 1. [PubMed:19515014 ]

Enzyme Details

3. Peroxisome proliferator-activated receptor gamma

General function:: Involved in DNA binding
Specific function:: Receptor that binds peroxisome proliferators such as hypolipidemic drugs and fatty acids. Once activated by a ligand, the receptor binds to a promoter element in the gene for acyl-CoA oxidase and activates its transcription. It therefore controls the peroxisomal beta-oxidation pathway of fatty acids. Key regulator of adipocyte differentiation and glucose homeostasis
Gene Name:: PPARG
Uniprot ID:: P37231
Molecular weight:: 57619.6

References

Scarsi M, Podvinec M, Roth A, Hug H, Kersten S, Albrecht H, Schwede T, Meyer UA, Rucker C: Sulfonylureas and glinides exhibit peroxisome proliferator-activated receptor gamma activity: a combined virtual screening and biological assay approach. Mol Pharmacol. 2007 Feb;71(2):398-406. Epub 2006 Nov 2. [PubMed:17082235 ]

Enzyme Details

4. ATP-binding cassette sub-family C member 8

General function:: Involved in ATP binding
Specific function:: Putative subunit of the beta-cell ATP-sensitive potassium channel (KATP). Regulator of ATP-sensitive K(+) channels and insulin release
Gene Name:: ABCC8
Uniprot ID:: Q09428
Molecular weight:: 177006.4

References

Sunaga Y, Gonoi T, Shibasaki T, Ichikawa K, Kusama H, Yano H, Seino S: The effects of mitiglinide (KAD-1229), a new anti-diabetic drug, on ATP-sensitive K+ channels and insulin secretion: comparison with the sulfonylureas and nateglinide. Eur J Pharmacol. 2001 Nov 9;431(1):119-25. [PubMed:11716850 ]
Nagamatsu S, Ohara-Imaizumi M, Nakamichi Y, Kikuta T, Nishiwaki C: Imaging docking and fusion of insulin granules induced by antidiabetes agents: sulfonylurea and glinide drugs preferentially mediate the fusion of newcomer, but not previously docked, insulin granules. Diabetes. 2006 Oct;55(10):2819-25. [PubMed:17003348 ]
Ogawa K, Ikewaki K, Taniguchi I, Takatsuka H, Mori C, Sasaki H, Okazaki F, Shimizu M, Mochizuki S: Mitiglinide, a novel oral hypoglycemic agent, preserves the cardioprotective effect of ischemic preconditioning in isolated perfused rat hearts. Int Heart J. 2007 May;48(3):337-45. [PubMed:17592198 ]

Showing metabocard for Mitiglinide (HMDB0015382)

MOL for HMDB0015382 (Mitiglinide)

3D MOL for HMDB0015382 (Mitiglinide)

3D SDF for HMDB0015382 (Mitiglinide)

3D-SDF for HMDB0015382 (Mitiglinide)

PDB for HMDB0015382 (Mitiglinide)

3D PDB for HMDB0015382 (Mitiglinide)

SMILES for HMDB0015382 (Mitiglinide)

INCHI for HMDB0015382 (Mitiglinide)

Structure for HMDB0015382 (Mitiglinide)

3D Structure for HMDB0015382 (Mitiglinide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References

References

References