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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:51 UTC

Update Date

2022-03-07 02:51:55 UTC

HMDB ID

HMDB0015252

Secondary Accession Numbers

HMDB15252

Metabolite Identification

Common Name

Gliclazide

Description

Gliclazide is an oral antihyperglycemic agent used for the treatment of non-insulin-dependent diabetes mellitus (NIDDM). It belongs to the sulfonylurea class of insulin secretagogues, which act by stimulating β cells of the pancreas to release insulin. Sulfonylureas increase both basal insulin secretion and meal-stimulated insulin release. Medications in this class differ in their dose, rate of absorption, duration of action, route of elimination and binding site on their target pancreatic β cell receptor. Sulfonylureas also increase peripheral glucose utilization, decrease hepatic gluconeogenesis and may increase the number and sensitivity of insulin receptors. Sulfonylureas are associated with weight gain, though less so than insulin. Due to their mechanism of action, sulfonylureas may cause hypoglycemia and require consistent food intake to decrease this risk. The risk of hypoglycemia is increased in elderly, debilitated and malnourished individuals. Gliclazide has been shown to decrease fasting plasma glucose, postprandial blood glucose and glycosolated hemoglobin (HbA1c) levels (reflective of the last 8-10 weeks of glucose control). Gliclazide is extensively metabolized by the liver; its metabolites are excreted in both urine (60-70%) and feces (10-20%).

Structure

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

HMDB0259579
     RDKit          3D
Diamicron
 43 45  0  0  0  0  0  0  0  0999 V2000
   -5.5158   -1.1351   -2.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8128   -0.6457   -0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8310    0.6988   -0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1880    1.2218    0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5107    0.3811    1.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7024    1.0091    2.7180 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.4098    2.2499    3.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7722   -0.0035    3.8505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0366    1.3599    2.4602 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2320    0.7304    1.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7470   -0.1376    0.7607 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1206    1.0768    1.3516 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223    0.5720    0.4825 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6769   -0.4213   -0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9492   -0.5755   -1.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9183   -1.4833   -0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2316   -0.7428   -0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0811    0.5178   -1.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5896    0.7850   -1.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1798    1.2845    0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4886   -0.9597    1.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1298   -1.4690   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4874   -0.5963   -2.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6455   -2.2386   -2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9501   -0.8971   -3.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3454    1.3954   -1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    2.2971    0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6082    2.1024    3.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4857    1.8353    2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8789   -0.0414   -1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4245   -1.4159   -0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7122   -0.8735   -2.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0809   -2.3888   -1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446   -1.7129    0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0686   -1.3719   -0.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4334   -0.4574    0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3309    0.2882   -2.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6981    1.3399   -0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500    1.4430   -2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0550    1.0947    0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9777    2.3900    0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574   -1.6224    1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1110   -2.5281   -0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  5 21  1  0
 21 22  2  0
 22  2  1  0
 20 13  1  0
 19 15  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  4 27  1  0
  9 28  1  0
 12 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
M  END

1120
  Mrv0541 09041214342D          

 22 24  0  0  1  0            999 V2000
    3.3002   -0.3808    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9503   -0.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0147    0.0318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5857   -0.7933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7753   -1.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9503   -1.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7127   -1.0953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0449   -1.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0449   -2.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8257   -1.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8257   -2.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2603   -1.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2603   -2.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3072   -1.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5378   -1.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877    0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3002    1.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626    0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626    1.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877    1.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    1.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    2.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015252

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)

> <INCHI_KEY>
BOVGTQGAOIONJV-UHFFFAOYSA-N

> <FORMULA>
C15H21N3O3S

> <MOLECULAR_WEIGHT>
323.411

> <EXACT_MASS>
323.130362243

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.21711731813597

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-methylbenzenesulfonyl)-3-{octahydrocyclopenta[c]pyrrol-2-yl}urea

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
1.7336410856666662

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.129428055678513

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0704558701407265

> <JCHEM_PKA_STRONGEST_BASIC>
1.3823445842786881

> <JCHEM_POLAR_SURFACE_AREA>
78.51

> <JCHEM_REFRACTIVITY>
83.87610000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gliclazide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259579
     RDKit          3D
Diamicron
 43 45  0  0  0  0  0  0  0  0999 V2000
   -5.5158   -1.1351   -2.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8128   -0.6457   -0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8310    0.6988   -0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1880    1.2218    0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5107    0.3811    1.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7024    1.0091    2.7180 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.4098    2.2499    3.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7722   -0.0035    3.8505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0366    1.3599    2.4602 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2320    0.7304    1.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7470   -0.1376    0.7607 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1206    1.0768    1.3516 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223    0.5720    0.4825 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6769   -0.4213   -0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9492   -0.5755   -1.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9183   -1.4833   -0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2316   -0.7428   -0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0811    0.5178   -1.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5896    0.7850   -1.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1798    1.2845    0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4886   -0.9597    1.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1298   -1.4690   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4874   -0.5963   -2.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6455   -2.2386   -2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9501   -0.8971   -3.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3454    1.3954   -1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    2.2971    0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6082    2.1024    3.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4857    1.8353    2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8789   -0.0414   -1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4245   -1.4159   -0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7122   -0.8735   -2.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0809   -2.3888   -1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446   -1.7129    0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0686   -1.3719   -0.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4334   -0.4574    0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3309    0.2882   -2.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6981    1.3399   -0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500    1.4430   -2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0550    1.0947    0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9777    2.3900    0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574   -1.6224    1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1110   -2.5281   -0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  5 21  1  0
 21 22  2  0
 22  2  1  0
 20 13  1  0
 19 15  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  4 27  1  0
  9 28  1  0
 12 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
M  END

HEADER    PROTEIN                                 04-SEP-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1120                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-12         0                                  
HETATM    1  S   UNK     0       6.160  -0.711   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0       9.241  -0.711   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       7.494   0.059   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.827  -1.481   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      10.781  -3.378   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       9.241  -3.378   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       6.930  -2.045   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      13.150  -2.608   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.150  -4.148   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.608  -2.139   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.608  -4.618   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.686  -2.132   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.686  -4.624   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.507  -3.378   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.471  -2.045   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.390   0.623   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.160   1.957   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.850   0.623   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.850   3.291   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.390   3.291   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.080   1.957   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.080   4.624   0.000  0.00  0.00           C+0
CONECT    1    3    4    7   16                                             
CONECT    2   15                                                            
CONECT    3    1                                                            
CONECT    4    1                                                            
CONECT    5    6   12   13                                                  
CONECT    6    5   15                                                       
CONECT    7    1   15                                                       
CONECT    8    9   10   12                                                  
CONECT    9    8   11   13                                                  
CONECT   10    8   14                                                       
CONECT   11    9   14                                                       
CONECT   12    5    8                                                       
CONECT   13    5    9                                                       
CONECT   14   10   11                                                       
CONECT   15    2    6    7                                                  
CONECT   16    1   17   18                                                  
CONECT   17   16   20                                                       
CONECT   18   16   21                                                       
CONECT   19   20   21   22                                                  
CONECT   20   17   19                                                       
CONECT   21   18   19                                                       
CONECT   22   19                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0015252
HETATM    1  C1  UNL     1      -6.994   1.809  -0.481  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.993   0.760  -0.244  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.501  -0.050  -1.204  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.488  -0.977  -0.993  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.926  -1.096   0.281  1.00  0.00           C  
HETATM    6  S1  UNL     1      -2.582  -2.175   0.530  1.00  0.00           S  
HETATM    7  O1  UNL     1      -2.769  -2.935   1.839  1.00  0.00           O  
HETATM    8  O2  UNL     1      -2.519  -3.160  -0.622  1.00  0.00           O  
HETATM    9  N1  UNL     1      -1.113  -1.253   0.654  1.00  0.00           N  
HETATM   10  C6  UNL     1      -0.172  -1.272  -0.439  1.00  0.00           C  
HETATM   11  O3  UNL     1      -0.451  -1.948  -1.457  1.00  0.00           O  
HETATM   12  N2  UNL     1       0.945  -0.534  -0.149  1.00  0.00           N  
HETATM   13  N3  UNL     1       2.001   0.160   0.121  1.00  0.00           N  
HETATM   14  C7  UNL     1       2.975  -0.352   1.070  1.00  0.00           C  
HETATM   15  C8  UNL     1       3.989   0.756   1.115  1.00  0.00           C  
HETATM   16  C9  UNL     1       5.355   0.275   1.462  1.00  0.00           C  
HETATM   17  C10 UNL     1       6.061   0.046   0.179  1.00  0.00           C  
HETATM   18  C11 UNL     1       5.248   0.740  -0.905  1.00  0.00           C  
HETATM   19  C12 UNL     1       4.048   1.310  -0.252  1.00  0.00           C  
HETATM   20  C13 UNL     1       2.770   0.768  -0.916  1.00  0.00           C  
HETATM   21  C14 UNL     1      -4.444  -0.281   1.235  1.00  0.00           C  
HETATM   22  C15 UNL     1      -5.436   0.635   1.087  1.00  0.00           C  
HETATM   23  H1  UNL     1      -7.604   1.454  -1.381  1.00  0.00           H  
HETATM   24  H2  UNL     1      -6.540   2.754  -0.823  1.00  0.00           H  
HETATM   25  H3  UNL     1      -7.755   1.935   0.341  1.00  0.00           H  
HETATM   26  H4  UNL     1      -5.918   0.039  -2.242  1.00  0.00           H  
HETATM   27  H5  UNL     1      -4.141  -1.564  -1.783  1.00  0.00           H  
HETATM   28  H6  UNL     1      -1.001  -0.687   1.522  1.00  0.00           H  
HETATM   29  H7  UNL     1       1.590  -1.144  -1.220  1.00  0.00           H  
HETATM   30  H8  UNL     1       3.362  -1.301   0.748  1.00  0.00           H  
HETATM   31  H9  UNL     1       2.504  -0.423   2.096  1.00  0.00           H  
HETATM   32  H10 UNL     1       3.632   1.527   1.867  1.00  0.00           H  
HETATM   33  H11 UNL     1       5.300  -0.664   2.083  1.00  0.00           H  
HETATM   34  H12 UNL     1       5.849   1.076   2.035  1.00  0.00           H  
HETATM   35  H13 UNL     1       7.127   0.424   0.164  1.00  0.00           H  
HETATM   36  H14 UNL     1       6.198  -1.060  -0.053  1.00  0.00           H  
HETATM   37  H15 UNL     1       5.848   1.560  -1.393  1.00  0.00           H  
HETATM   38  H16 UNL     1       4.974   0.012  -1.680  1.00  0.00           H  
HETATM   39  H17 UNL     1       4.078   2.441  -0.303  1.00  0.00           H  
HETATM   40  H18 UNL     1       2.202   1.544  -1.407  1.00  0.00           H  
HETATM   41  H19 UNL     1       3.106  -0.005  -1.644  1.00  0.00           H  
HETATM   42  H20 UNL     1      -4.009  -0.393   2.264  1.00  0.00           H  
HETATM   43  H21 UNL     1      -5.806   1.250   1.859  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3    3   22
CONECT    3    4   26
CONECT    4    5    5   27
CONECT    5    6   21
CONECT    6    7    7    8    8
CONECT    6    9
CONECT    9   10   28
CONECT   10   11   11   12
CONECT   12   13   29
CONECT   13   14   20
CONECT   14   15   30   31
CONECT   15   16   19   32
CONECT   16   17   33   34
CONECT   17   18   35   36
CONECT   18   19   37   38
CONECT   19   20   39
CONECT   20   40   41
CONECT   21   22   22   42
CONECT   22   43
END

HMDB0259579
     RDKit          3D
Diamicron
 43 45  0  0  0  0  0  0  0  0999 V2000
   -5.5158   -1.1351   -2.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8128   -0.6457   -0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8310    0.6988   -0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1880    1.2218    0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5107    0.3811    1.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7024    1.0091    2.7180 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.4098    2.2499    3.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7722   -0.0035    3.8505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0366    1.3599    2.4602 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2320    0.7304    1.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7470   -0.1376    0.7607 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1206    1.0768    1.3516 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223    0.5720    0.4825 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6769   -0.4213   -0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9492   -0.5755   -1.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9183   -1.4833   -0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2316   -0.7428   -0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0811    0.5178   -1.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5896    0.7850   -1.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1798    1.2845    0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4886   -0.9597    1.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1298   -1.4690   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4874   -0.5963   -2.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6455   -2.2386   -2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9501   -0.8971   -3.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3454    1.3954   -1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    2.2971    0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6082    2.1024    3.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4857    1.8353    2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8789   -0.0414   -1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4245   -1.4159   -0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7122   -0.8735   -2.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0809   -2.3888   -1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446   -1.7129    0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0686   -1.3719   -0.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4334   -0.4574    0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3309    0.2882   -2.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6981    1.3399   -0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500    1.4430   -2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0550    1.0947    0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9777    2.3900    0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574   -1.6224    1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1110   -2.5281   -0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  5 21  1  0
 21 22  2  0
 22  2  1  0
 20 13  1  0
 19 15  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  4 27  1  0
  9 28  1  0
 12 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(3-Azabicyclo(3.3.0)oct-3-yl)-3-(p-tolylsulfonyl)urea	ChEBI
1-(Hexahydrocyclopenta(c)pyrrol-2(1H)-yl)-3-(p-tolylsulfonyl)urea	ChEBI
Glimicron	ChEBI
1-(3-Azabicyclo(3.3.0)oct-3-yl)-3-(p-tolylsulphonyl)urea	Generator
1-(Hexahydrocyclopenta(c)pyrrol-2(1H)-yl)-3-(p-tolylsulphonyl)urea	Generator
N-(4-Methylbenzenesulfonyl)-n'-(3-azabicyclo(3.3.0)oct-3-yl)urea	HMDB
Generics brand OF gliclazide	MeSH, HMDB
novo Gliclazide	MeSH, HMDB
novo-Gliclazide	MeSH, HMDB
Novopharm brand OF gliclazide	MeSH, HMDB
Diabrezide	MeSH, HMDB
Gen gliclazide	MeSH, HMDB
Servier brand OF gliclazide	MeSH, HMDB
Alphapharm brand OF gliclazide	MeSH, HMDB
Diaglyk	MeSH, HMDB
Diaikron	MeSH, HMDB
Diamicron	MeSH, HMDB
Gen-gliclazide	MeSH, HMDB
Gliclazide servier brand	MeSH, HMDB
Glyade	MeSH, HMDB
Glyclazide	MeSH, HMDB
Genpharm brand OF gliclazide	MeSH, HMDB
Gliklazid	MeSH, HMDB
Helsinn brand OF gliclazide	MeSH, HMDB

Chemical Formula

C₁₅H₂₁N₃O₃S

Average Molecular Weight

323.411

Monoisotopic Molecular Weight

323.130362243

IUPAC Name

1-(4-methylbenzenesulfonyl)-3-{octahydrocyclopenta[c]pyrrol-2-yl}urea

Traditional Name

gliclazide

CAS Registry Number

21187-98-4

SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1

InChI Identifier

InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)

InChI Key

BOVGTQGAOIONJV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Benzenesulfonamides

Alternative Parents

Substituents

Benzenesulfonamide
Tosyl compound
Benzenesulfonyl group
Toluene
Sulfonylurea
Pyrrolidine
Semicarbazide
Organic sulfonic acid or derivatives
Aminosulfonyl compound
Sulfonyl
Organosulfonic acid or derivatives
Carbonic acid derivative
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

N-sulfonylurea (CHEBI:31654 )

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

Extracellular (HMDB: HMDB0015252)
Membrane (HMDB: HMDB0015252)

Source

Exogenous

Exogenous (HMDB: HMDB0015252)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Gliclazide Action Pathway (PathBank: SMP0000461)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	181 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.19 g/L	Not Available
LogP	2.6	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	177.975	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000911

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.19 g/L	ALOGPS
logP	1.52	ALOGPS
logP	1.73	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	4.07	ChemAxon
pKa (Strongest Basic)	1.38	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	78.51 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	83.88 m³·mol⁻¹	ChemAxon
Polarizability	34.22 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]+	176.692	31661259
DarkChem	[M-H]-	171.702	31661259
DeepCCS	[M+H]+	170.848	30932474
DeepCCS	[M-H]-	168.49	30932474
DeepCCS	[M-2H]-	201.846	30932474
DeepCCS	[M+Na]+	177.073	30932474
AllCCS	[M+H]+	176.0	32859911
AllCCS	[M+H-H2O]+	173.0	32859911
AllCCS	[M+NH4]+	178.9	32859911
AllCCS	[M+Na]+	179.7	32859911
AllCCS	[M-H]-	173.9	32859911
AllCCS	[M+Na-2H]-	173.9	32859911
AllCCS	[M+HCOO]-	174.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gliclazide	CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1	3776.0	Standard polar	33892256
Gliclazide	CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1	2180.5	Standard non polar	33892256
Gliclazide	CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1	2787.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gliclazide,1TMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(=O)NN2CC3CCCC3C2)[Si](C)(C)C)C=C1	2772.5	Semi standard non polar	33892256
Gliclazide,1TMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(=O)NN2CC3CCCC3C2)[Si](C)(C)C)C=C1	2693.6	Standard non polar	33892256
Gliclazide,1TMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(=O)NN2CC3CCCC3C2)[Si](C)(C)C)C=C1	3943.8	Standard polar	33892256
Gliclazide,1TMS,isomer #2	CC1=CC=C(S(=O)(=O)NC(=O)N(N2CC3CCCC3C2)[Si](C)(C)C)C=C1	2799.2	Semi standard non polar	33892256
Gliclazide,1TMS,isomer #2	CC1=CC=C(S(=O)(=O)NC(=O)N(N2CC3CCCC3C2)[Si](C)(C)C)C=C1	2738.2	Standard non polar	33892256
Gliclazide,1TMS,isomer #2	CC1=CC=C(S(=O)(=O)NC(=O)N(N2CC3CCCC3C2)[Si](C)(C)C)C=C1	3910.2	Standard polar	33892256
Gliclazide,2TMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(=O)N(N2CC3CCCC3C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	2725.7	Semi standard non polar	33892256
Gliclazide,2TMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(=O)N(N2CC3CCCC3C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	2885.1	Standard non polar	33892256
Gliclazide,2TMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(=O)N(N2CC3CCCC3C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	3731.9	Standard polar	33892256
Gliclazide,1TBDMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(=O)NN2CC3CCCC3C2)[Si](C)(C)C(C)(C)C)C=C1	3036.9	Semi standard non polar	33892256
Gliclazide,1TBDMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(=O)NN2CC3CCCC3C2)[Si](C)(C)C(C)(C)C)C=C1	2930.8	Standard non polar	33892256
Gliclazide,1TBDMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(=O)NN2CC3CCCC3C2)[Si](C)(C)C(C)(C)C)C=C1	4011.8	Standard polar	33892256
Gliclazide,1TBDMS,isomer #2	CC1=CC=C(S(=O)(=O)NC(=O)N(N2CC3CCCC3C2)[Si](C)(C)C(C)(C)C)C=C1	3043.9	Semi standard non polar	33892256
Gliclazide,1TBDMS,isomer #2	CC1=CC=C(S(=O)(=O)NC(=O)N(N2CC3CCCC3C2)[Si](C)(C)C(C)(C)C)C=C1	3000.4	Standard non polar	33892256
Gliclazide,1TBDMS,isomer #2	CC1=CC=C(S(=O)(=O)NC(=O)N(N2CC3CCCC3C2)[Si](C)(C)C(C)(C)C)C=C1	3953.3	Standard polar	33892256
Gliclazide,2TBDMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(=O)N(N2CC3CCCC3C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3241.2	Semi standard non polar	33892256
Gliclazide,2TBDMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(=O)N(N2CC3CCCC3C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3387.7	Standard non polar	33892256
Gliclazide,2TBDMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(=O)N(N2CC3CCCC3C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3790.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Gliclazide GC-MS (Non-derivatized) - 70eV, Positive	splash10-090u-9710000000-41d9060ced438af45b28	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gliclazide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gliclazide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gliclazide 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 - Gliclazide 10V, Negative-QTOF	splash10-00di-0918000000-260aeeb89b9404c56f7c	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gliclazide 20V, Negative-QTOF	splash10-00di-1900000000-203f48d342734f8e7b9b	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gliclazide 40V, Negative-QTOF	splash10-05di-8900000000-db98ef26f5be17980cda	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gliclazide 10V, Negative-QTOF	splash10-00di-0109000000-073e1f26bf7df99de658	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gliclazide 20V, Negative-QTOF	splash10-00di-0900000000-6c0a8c8143980bba7095	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gliclazide 40V, Negative-QTOF	splash10-00di-6910000000-e3926c03e36a20a9165b	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gliclazide 10V, Positive-QTOF	splash10-00di-0906000000-61b1e48114f8b1718b8c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gliclazide 20V, Positive-QTOF	splash10-004i-1900000000-72eec1bad0600cc00556	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gliclazide 40V, Positive-QTOF	splash10-017i-9200000000-13a3993b0b1cc083ea4d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gliclazide 10V, Positive-QTOF	splash10-00di-0509000000-7b4a79b4b48ae80c7b43	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gliclazide 20V, Positive-QTOF	splash10-03kc-4902000000-cd8eecee62c14a855d43	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gliclazide 40V, Positive-QTOF	splash10-0006-9200000000-5d783afa0afef9e90b80	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Gliclazide Action Pathway		Not Available

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 DB01120	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01120	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01120

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3356

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Gliclazide

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

31654

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

Showing metabocard for Gliclazide (HMDB0015252)

MOL for HMDB0015252 (Gliclazide)

3D MOL for HMDB0015252 (Gliclazide)

3D SDF for HMDB0015252 (Gliclazide)

3D-SDF for HMDB0015252 (Gliclazide)

PDB for HMDB0015252 (Gliclazide)

3D PDB for HMDB0015252 (Gliclazide)

SMILES for HMDB0015252 (Gliclazide)

INCHI for HMDB0015252 (Gliclazide)

Structure for HMDB0015252 (Gliclazide)

3D Structure for HMDB0015252 (Gliclazide)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra