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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:04:52 UTC

Update Date

2021-09-14 14:58:57 UTC

HMDB ID

HMDB0060879

Secondary Accession Numbers

HMDB60879

Metabolite Identification

Common Name

Candesartan O-glucuronide

Description

Candesartan O-glucuronide belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond. Candesartan O-glucuronide is a metabolite of candesartan. Candesartan O-glucuronide is a moderately basic compound (based on its pKa). Candesartan is an angiotensin II receptor antagonist used mainly for the treatment of hypertension. The prodrug candesartan cilexetil is marketed by AstraZeneca and Takeda Pharmaceuticals, commonly under the trade names Blopress, Atacand, Amias, and Ratacand.

Structure

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


  Mrv0541 08291313502D          

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 45 39  1  0  0  0  0
M  END

HMDB0060879
     RDKit          3D
Candesartan O-glucuronide
 73 78  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 08291313502D          

 45 50  0  0  0  0            999 V2000
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    7.0504    1.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9596    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4036   -2.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    2.1639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6500    2.5764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9355    1.3389    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645    2.1639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0790    2.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    2.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.4014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    0.9264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.1639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    3.4014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.3389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 27  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  2  0  0  0  0
  6  8  1  0  0  0  0
  6 31  2  0  0  0  0
  7  9  2  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 19  2  0  0  0  0
 15 22  1  0  0  0  0
 15 26  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 28  2  0  0  0  0
 25 29  2  0  0  0  0
 25 31  1  0  0  0  0
 27 33  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 32  2  0  0  0  0
 39  2  1  0  0  0  0
 35 34  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 37 38  1  1  0  0  0
 39 36  1  0  0  0  0
 34 40  1  1  0  0  0
 35 41  1  6  0  0  0
 36 42  1  6  0  0  0
 43 38  2  0  0  0  0
 44 38  1  0  0  0  0
 45 37  1  0  0  0  0
 45 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060879

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC1=NC2=CC=CC(C(=O)OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C2N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1

> <INCHI_IDENTIFIER>
InChI=1S/C30H28N6O9/c1-2-43-30-31-20-9-5-8-19(28(42)45-29-24(39)22(37)23(38)25(44-29)27(40)41)21(20)36(30)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)26-32-34-35-33-26/h3-13,22-25,29,37-39H,2,14H2,1H3,(H,40,41)(H,32,33,34,35)/t22-,23-,24+,25-,29?/m0/s1

> <INCHI_KEY>
IQMPSFXZXNRDMY-GPKAUORGSA-N

> <FORMULA>
C30H28N6O9

> <MOLECULAR_WEIGHT>
616.5781

> <EXACT_MASS>
616.191776524

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
60.188369789911306

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-[2-ethoxy-1-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-1,3-benzodiazole-7-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
3.382575340165196

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.399711534657648

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0324499232621753

> <JCHEM_PKA_STRONGEST_BASIC>
1.6850110895769483

> <JCHEM_POLAR_SURFACE_AREA>
215.02999999999997

> <JCHEM_REFRACTIVITY>
167.21610000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-6-[2-ethoxy-3-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1,3-benzodiazole-4-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060879
     RDKit          3D
Candesartan O-glucuronide
 73 78  0  0  0  0  0  0  0  0999 V2000
   -1.1611    6.5084   -0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1300    5.4020   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6969    4.1386   -0.4784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5179    3.5607   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2662    4.1759    0.8650 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3079    3.3616    1.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203    3.5595    1.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3561    2.5777    1.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1798    1.4537    1.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0603    1.2304    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9896   -0.0067   -0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0586   -0.6269   -0.7813 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2393   -0.6660   -0.5382 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247   -1.8990   -1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1914   -1.6823   -2.2952 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2326   -0.9045   -1.8854 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1911   -0.7488   -3.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2497   -0.0727   -2.9059 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9272   -1.3619   -4.2239 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9382   -1.3437   -0.6514 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3583   -0.2196    0.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -2.2700    0.2404 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0461   -3.2881    0.7531 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0312   -2.9541   -0.3855 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2127   -3.5686    0.5167 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1302    2.2354    0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    2.3366   -0.3543 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6996    1.4744   -1.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8092    0.7220   -0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1014    0.7060   -1.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1633    0.0665   -0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9945   -0.6049    0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0530   -1.3215    1.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5312   -0.8230    2.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5303   -1.4447    3.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1066   -2.5936    2.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6570   -3.0996    1.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6392   -2.4781    0.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2008   -3.0648   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2434   -2.6227   -1.1603 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1836   -3.4634   -2.1675 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0764   -4.4212   -2.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6986   -4.1802   -0.8864 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7382   -0.6016    1.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6673    0.0427    0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396    6.9720   -1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107    6.2244   -0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3177    7.3188    0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474    5.4190    1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0887    5.6508   -0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4745    4.4832    2.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2233    2.7093    2.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.6688    1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3193   -2.2173   -1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191    0.1325   -1.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3458   -2.2957   -4.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8988   -1.8426   -0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2682   -0.4056    1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8214   -1.7411    1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5144   -4.0959    0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4205   -3.7177   -1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1475   -4.5498    0.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3109    2.2053   -1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1821    0.9344   -2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2610    1.2336   -2.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1493    0.0683   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0695    0.0842    2.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8705   -1.0373    4.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8965   -3.1025    3.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1164   -4.0192    1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1909   -5.1975   -2.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5737   -1.1235    2.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6923    0.0210    1.1174 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 10 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 32 44  1  0
 44 45  2  0
 27  4  1  0
 45 29  1  0
 26  6  1  0
 38 33  1  0
 43 39  2  0
 24 14  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  2 50  1  0
  7 51  1  0
  8 52  1  0
  9 53  1  0
 14 54  1  0
 16 55  1  1
 19 56  1  0
 20 57  1  6
 21 58  1  0
 22 59  1  1
 23 60  1  0
 24 61  1  6
 25 62  1  0
 28 63  1  0
 28 64  1  0
 30 65  1  0
 31 66  1  0
 34 67  1  0
 35 68  1  0
 36 69  1  0
 37 70  1  0
 42 71  1  0
 44 72  1  0
 45 73  1  0
M  END

HEADER    PROTEIN                                 29-AUG-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-AUG-13         0                                  
HETATM    1  O   UNK     0       9.643  -3.661   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       3.080   0.189   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       5.747   0.189   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       7.205  -2.421   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       7.205  -4.900   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      11.629   2.764   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      13.483   4.428   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      11.005   4.172   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      12.151   5.201   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       7.683  -0.958   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.747  -2.891   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.190  -0.640   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.747  -4.431   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.103  -3.661   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.414  -2.121   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.668   0.824   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.219  -1.786   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.204  -0.005   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.414  -5.201   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.175   1.141   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.725  -1.469   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.080  -2.891   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.711   0.313   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.080  -4.431   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.189   1.776   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.414  -0.581   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.413  -4.994   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.739  -0.834   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.696   2.094   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.246  -0.516   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.161   2.923   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.725   0.948   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.953  -4.994   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.746   4.039   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.080   4.809   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.746   2.499   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.414   4.039   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.747   4.809   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.080   1.729   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.413   4.809   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       3.080   6.349   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.413   1.729   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       7.081   4.039   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       5.747   6.349   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       4.414   2.499   0.000  0.00  0.00           O+0
CONECT    1   14   27                                                       
CONECT    2   26   39                                                       
CONECT    3   26                                                            
CONECT    4   10   11   14                                                  
CONECT    5   13   14                                                       
CONECT    6    8   31                                                       
CONECT    7    9   31                                                       
CONECT    8    6    9                                                       
CONECT    9    7    8                                                       
CONECT   10    4   12                                                       
CONECT   11    4   13   15                                                  
CONECT   12   10   16   17                                                  
CONECT   13    5   11   19                                                  
CONECT   14    1    4    5                                                  
CONECT   15   11   22   26                                                  
CONECT   16   12   20                                                       
CONECT   17   12   21                                                       
CONECT   18   20   21   23                                                  
CONECT   19   13   24                                                       
CONECT   20   16   18                                                       
CONECT   21   17   18                                                       
CONECT   22   15   24                                                       
CONECT   23   18   25   28                                                  
CONECT   24   19   22                                                       
CONECT   25   23   29   31                                                  
CONECT   26    2    3   15                                                  
CONECT   27    1   33                                                       
CONECT   28   23   30                                                       
CONECT   29   25   32                                                       
CONECT   30   28   32                                                       
CONECT   31    6    7   25                                                  
CONECT   32   29   30                                                       
CONECT   33   27                                                            
CONECT   34   35   36   40                                                  
CONECT   35   34   37   41                                                  
CONECT   36   34   39   42                                                  
CONECT   37   35   38   45                                                  
CONECT   38   37   43   44                                                  
CONECT   39    2   36   45                                                  
CONECT   40   34                                                            
CONECT   41   35                                                            
CONECT   42   36                                                            
CONECT   43   38                                                            
CONECT   44   38                                                            
CONECT   45   37   39                                                       
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

COMPND    HMDB0060879
HETATM    1  C1  UNL     1      -1.161   6.508  -0.371  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.130   5.402  -0.061  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.697   4.139  -0.478  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.518   3.561  -0.008  1.00  0.00           C  
HETATM    5  N1  UNL     1       0.266   4.176   0.865  1.00  0.00           N  
HETATM    6  C4  UNL     1       1.308   3.362   1.109  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.420   3.559   1.935  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.356   2.578   1.978  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.180   1.454   1.227  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.060   1.230   0.384  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.990  -0.007  -0.319  1.00  0.00           C  
HETATM   12  O2  UNL     1       1.059  -0.627  -0.781  1.00  0.00           O  
HETATM   13  O3  UNL     1       3.239  -0.666  -0.538  1.00  0.00           O  
HETATM   14  C10 UNL     1       3.325  -1.899  -1.222  1.00  0.00           C  
HETATM   15  O4  UNL     1       4.191  -1.682  -2.295  1.00  0.00           O  
HETATM   16  C11 UNL     1       5.233  -0.904  -1.885  1.00  0.00           C  
HETATM   17  C12 UNL     1       6.191  -0.749  -3.010  1.00  0.00           C  
HETATM   18  O5  UNL     1       7.250  -0.073  -2.906  1.00  0.00           O  
HETATM   19  O6  UNL     1       5.927  -1.362  -4.224  1.00  0.00           O  
HETATM   20  C13 UNL     1       5.938  -1.344  -0.651  1.00  0.00           C  
HETATM   21  O7  UNL     1       6.358  -0.220   0.077  1.00  0.00           O  
HETATM   22  C14 UNL     1       5.221  -2.270   0.240  1.00  0.00           C  
HETATM   23  O8  UNL     1       6.046  -3.288   0.753  1.00  0.00           O  
HETATM   24  C15 UNL     1       4.031  -2.954  -0.385  1.00  0.00           C  
HETATM   25  O9  UNL     1       3.213  -3.569   0.517  1.00  0.00           O  
HETATM   26  C16 UNL     1       1.130   2.235   0.358  1.00  0.00           C  
HETATM   27  N2  UNL     1      -0.013   2.337  -0.354  1.00  0.00           N  
HETATM   28  C17 UNL     1      -0.700   1.474  -1.237  1.00  0.00           C  
HETATM   29  C18 UNL     1      -1.809   0.722  -0.563  1.00  0.00           C  
HETATM   30  C19 UNL     1      -3.101   0.706  -1.109  1.00  0.00           C  
HETATM   31  C20 UNL     1      -4.163   0.067  -0.524  1.00  0.00           C  
HETATM   32  C21 UNL     1      -3.995  -0.605   0.659  1.00  0.00           C  
HETATM   33  C22 UNL     1      -5.053  -1.322   1.366  1.00  0.00           C  
HETATM   34  C23 UNL     1      -5.531  -0.823   2.586  1.00  0.00           C  
HETATM   35  C24 UNL     1      -6.530  -1.445   3.295  1.00  0.00           C  
HETATM   36  C25 UNL     1      -7.107  -2.594   2.830  1.00  0.00           C  
HETATM   37  C26 UNL     1      -6.657  -3.100   1.642  1.00  0.00           C  
HETATM   38  C27 UNL     1      -5.639  -2.478   0.907  1.00  0.00           C  
HETATM   39  C28 UNL     1      -5.201  -3.065  -0.339  1.00  0.00           C  
HETATM   40  N3  UNL     1      -4.243  -2.623  -1.160  1.00  0.00           N  
HETATM   41  N4  UNL     1      -4.184  -3.463  -2.168  1.00  0.00           N  
HETATM   42  N5  UNL     1      -5.076  -4.421  -2.002  1.00  0.00           N  
HETATM   43  N6  UNL     1      -5.699  -4.180  -0.886  1.00  0.00           N  
HETATM   44  C29 UNL     1      -2.738  -0.602   1.212  1.00  0.00           C  
HETATM   45  C30 UNL     1      -1.667   0.043   0.623  1.00  0.00           C  
HETATM   46  H1  UNL     1      -1.340   6.972  -1.359  1.00  0.00           H  
HETATM   47  H2  UNL     1      -0.111   6.224  -0.317  1.00  0.00           H  
HETATM   48  H3  UNL     1      -1.318   7.319   0.379  1.00  0.00           H  
HETATM   49  H4  UNL     1      -2.347   5.419   1.029  1.00  0.00           H  
HETATM   50  H5  UNL     1      -3.089   5.651  -0.562  1.00  0.00           H  
HETATM   51  H6  UNL     1       2.475   4.483   2.494  1.00  0.00           H  
HETATM   52  H7  UNL     1       4.223   2.709   2.608  1.00  0.00           H  
HETATM   53  H8  UNL     1       3.944   0.669   1.272  1.00  0.00           H  
HETATM   54  H9  UNL     1       2.319  -2.217  -1.524  1.00  0.00           H  
HETATM   55  H10 UNL     1       4.819   0.133  -1.706  1.00  0.00           H  
HETATM   56  H11 UNL     1       6.346  -2.296  -4.347  1.00  0.00           H  
HETATM   57  H12 UNL     1       6.899  -1.843  -0.976  1.00  0.00           H  
HETATM   58  H13 UNL     1       6.268  -0.406   1.046  1.00  0.00           H  
HETATM   59  H14 UNL     1       4.821  -1.741   1.155  1.00  0.00           H  
HETATM   60  H15 UNL     1       5.514  -4.096   0.965  1.00  0.00           H  
HETATM   61  H16 UNL     1       4.421  -3.718  -1.090  1.00  0.00           H  
HETATM   62  H17 UNL     1       3.147  -4.550   0.424  1.00  0.00           H  
HETATM   63  H18 UNL     1      -1.311   2.205  -1.916  1.00  0.00           H  
HETATM   64  H19 UNL     1      -0.182   0.934  -2.008  1.00  0.00           H  
HETATM   65  H20 UNL     1      -3.261   1.234  -2.052  1.00  0.00           H  
HETATM   66  H21 UNL     1      -5.149   0.068  -0.964  1.00  0.00           H  
HETATM   67  H22 UNL     1      -5.069   0.084   2.944  1.00  0.00           H  
HETATM   68  H23 UNL     1      -6.870  -1.037   4.221  1.00  0.00           H  
HETATM   69  H24 UNL     1      -7.896  -3.103   3.370  1.00  0.00           H  
HETATM   70  H25 UNL     1      -7.116  -4.019   1.268  1.00  0.00           H  
HETATM   71  H26 UNL     1      -5.191  -5.197  -2.700  1.00  0.00           H  
HETATM   72  H27 UNL     1      -2.574  -1.123   2.147  1.00  0.00           H  
HETATM   73  H28 UNL     1      -0.692   0.021   1.117  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3   49   50
CONECT    3    4
CONECT    4    5    5   27
CONECT    5    6
CONECT    6    7    7   26
CONECT    7    8   51
CONECT    8    9    9   52
CONECT    9   10   53
CONECT   10   11   26   26
CONECT   11   12   12   13
CONECT   13   14
CONECT   14   15   24   54
CONECT   15   16
CONECT   16   17   20   55
CONECT   17   18   18   19
CONECT   19   56
CONECT   20   21   22   57
CONECT   21   58
CONECT   22   23   24   59
CONECT   23   60
CONECT   24   25   61
CONECT   25   62
CONECT   26   27
CONECT   27   28
CONECT   28   29   63   64
CONECT   29   30   30   45
CONECT   30   31   65
CONECT   31   32   32   66
CONECT   32   33   44
CONECT   33   34   34   38
CONECT   34   35   67
CONECT   35   36   36   68
CONECT   36   37   69
CONECT   37   38   38   70
CONECT   38   39
CONECT   39   40   43   43
CONECT   40   41   41
CONECT   41   42
CONECT   42   43   71
CONECT   44   45   45   72
CONECT   45   73
END

HMDB0060879
     RDKit          3D
Candesartan O-glucuronide
 73 78  0  0  0  0  0  0  0  0999 V2000
   -1.1611    6.5084   -0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1300    5.4020   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6969    4.1386   -0.4784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5179    3.5607   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2662    4.1759    0.8650 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3079    3.3616    1.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203    3.5595    1.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3561    2.5777    1.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1798    1.4537    1.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0603    1.2304    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9896   -0.0067   -0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0586   -0.6269   -0.7813 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2393   -0.6660   -0.5382 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247   -1.8990   -1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1914   -1.6823   -2.2952 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2326   -0.9045   -1.8854 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1911   -0.7488   -3.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2497   -0.0727   -2.9059 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9272   -1.3619   -4.2239 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9382   -1.3437   -0.6514 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3583   -0.2196    0.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -2.2700    0.2404 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0461   -3.2881    0.7531 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0312   -2.9541   -0.3855 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2127   -3.5686    0.5167 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1302    2.2354    0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    2.3366   -0.3543 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6996    1.4744   -1.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8092    0.7220   -0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1014    0.7060   -1.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1633    0.0665   -0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9945   -0.6049    0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0530   -1.3215    1.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5312   -0.8230    2.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5303   -1.4447    3.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1066   -2.5936    2.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6570   -3.0996    1.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6392   -2.4781    0.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2008   -3.0648   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2434   -2.6227   -1.1603 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1836   -3.4634   -2.1675 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0764   -4.4212   -2.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6986   -4.1802   -0.8864 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7382   -0.6016    1.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6673    0.0427    0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396    6.9720   -1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107    6.2244   -0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3177    7.3188    0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474    5.4190    1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0887    5.6508   -0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4745    4.4832    2.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2233    2.7093    2.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.6688    1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3193   -2.2173   -1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191    0.1325   -1.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3458   -2.2957   -4.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8988   -1.8426   -0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2682   -0.4056    1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8214   -1.7411    1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5144   -4.0959    0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4205   -3.7177   -1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1475   -4.5498    0.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3109    2.2053   -1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1821    0.9344   -2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2610    1.2336   -2.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1493    0.0683   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0695    0.0842    2.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8705   -1.0373    4.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8965   -3.1025    3.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1164   -4.0192    1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1909   -5.1975   -2.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5737   -1.1235    2.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6923    0.0210    1.1174 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 10 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 32 44  1  0
 44 45  2  0
 27  4  1  0
 45 29  1  0
 26  6  1  0
 38 33  1  0
 43 39  2  0
 24 14  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  2 50  1  0
  7 51  1  0
  8 52  1  0
  9 53  1  0
 14 54  1  0
 16 55  1  1
 19 56  1  0
 20 57  1  6
 21 58  1  0
 22 59  1  1
 23 60  1  0
 24 61  1  6
 25 62  1  0
 28 63  1  0
 28 64  1  0
 30 65  1  0
 31 66  1  0
 34 67  1  0
 35 68  1  0
 36 69  1  0
 37 70  1  0
 42 71  1  0
 44 72  1  0
 45 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₂₈N₆O₉

Average Molecular Weight

616.5781

Monoisotopic Molecular Weight

616.191776524

IUPAC Name

(2S,3S,4S,5R)-6-[2-ethoxy-1-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-1,3-benzodiazole-7-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R)-6-[2-ethoxy-3-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1,3-benzodiazole-4-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCOC1=NC2=CC=CC(C(=O)OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C2N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1

InChI Identifier

InChI=1S/C30H28N6O9/c1-2-43-30-31-20-9-5-8-19(28(42)45-29-24(39)22(37)23(38)25(44-29)27(40)41)21(20)36(30)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)26-32-34-35-33-26/h3-13,22-25,29,37-39H,2,14H2,1H3,(H,40,41)(H,32,33,34,35)/t22-,23-,24+,25-,29?/m0/s1

InChI Key

IQMPSFXZXNRDMY-GPKAUORGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glucuronides

Alternative Parents

Substituents

1-o-glucuronide
O-glucuronide
Biphenyl
Hexose monosaccharide
Phenyltetrazole
Benzimidazole
Alkyl aryl ether
Beta-hydroxy acid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Hydroxy acid
Monosaccharide
Benzenoid
N-substituted imidazole
Pyran
Oxane
Azole
Heteroaromatic compound
Imidazole
Vinylogous amide
Tetrazole
Carboxylic acid ester
Secondary alcohol
Polyol
Organoheterocyclic compound
Azacycle
Ether
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Acetal
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Alcohol
Carbonyl group
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Kidney (HMDB: HMDB0060879)
Liver (HMDB: HMDB0060879)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060879)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060879)

Cellular substructure

Cytoplasm (HMDB: HMDB0060879)
Membrane (HMDB: HMDB0060879)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.038 g/L	ALOGPS
logP	3.23	ALOGPS
logP	3.38	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.03	ChemAxon
pKa (Strongest Basic)	1.69	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	215.03 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	167.22 m³·mol⁻¹	ChemAxon
Polarizability	60.19 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	238.791	31661259
DarkChem	[M-H]-	238.109	31661259
DeepCCS	[M+H]+	229.11	30932474
DeepCCS	[M-H]-	227.286	30932474
DeepCCS	[M-2H]-	261.094	30932474
DeepCCS	[M+Na]+	234.868	30932474
AllCCS	[M+H]+	240.2	32859911
AllCCS	[M+H-H2O]+	239.1	32859911
AllCCS	[M+NH4]+	241.2	32859911
AllCCS	[M+Na]+	241.5	32859911
AllCCS	[M-H]-	227.3	32859911
AllCCS	[M+Na-2H]-	229.1	32859911
AllCCS	[M+HCOO]-	231.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Candesartan O-glucuronide	CCOC1=NC2=CC=CC(C(=O)OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C2N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1	5748.5	Standard polar	33892256
Candesartan O-glucuronide	CCOC1=NC2=CC=CC(C(=O)OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C2N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1	4627.3	Standard non polar	33892256
Candesartan O-glucuronide	CCOC1=NC2=CC=CC(C(=O)OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C2N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1	5541.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Candesartan O-glucuronide,1TMS,isomer #1	CCOC1=NC2=CC=CC(C(=O)OC3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)=C2N1CC1=CC=C(C2=CC=CC=C2C2=N[NH]N=N2)C=C1	5084.6	Semi standard non polar	33892256
Candesartan O-glucuronide,1TMS,isomer #2	CCOC1=NC2=CC=CC(C(=O)OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)=C2N1CC1=CC=C(C2=CC=CC=C2C2=N[NH]N=N2)C=C1	5080.7	Semi standard non polar	33892256
Candesartan O-glucuronide,1TMS,isomer #3	CCOC1=NC2=CC=CC(C(=O)OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)=C2N1CC1=CC=C(C2=CC=CC=C2C2=N[NH]N=N2)C=C1	5080.6	Semi standard non polar	33892256
Candesartan O-glucuronide,1TMS,isomer #4	CCOC1=NC2=CC=CC(C(=O)OC3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)=C2N1CC1=CC=C(C2=CC=CC=C2C2=N[NH]N=N2)C=C1	5055.4	Semi standard non polar	33892256
Candesartan O-glucuronide,1TMS,isomer #5	CCOC1=NC2=CC=CC(C(=O)OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C)N=N2)C=C1	5268.7	Semi standard non polar	33892256
Candesartan O-glucuronide,2TMS,isomer #1	CCOC1=NC2=CC=CC(C(=O)OC3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)=C2N1CC1=CC=C(C2=CC=CC=C2C2=N[NH]N=N2)C=C1	5030.9	Semi standard non polar	33892256
Candesartan O-glucuronide,2TMS,isomer #10	CCOC1=NC2=CC=CC(C(=O)OC3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C)N=N2)C=C1	5159.1	Semi standard non polar	33892256
Candesartan O-glucuronide,2TMS,isomer #2	CCOC1=NC2=CC=CC(C(=O)OC3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)=C2N1CC1=CC=C(C2=CC=CC=C2C2=N[NH]N=N2)C=C1	5031.2	Semi standard non polar	33892256
Candesartan O-glucuronide,2TMS,isomer #3	CCOC1=NC2=CC=CC(C(=O)OC3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)=C2N1CC1=CC=C(C2=CC=CC=C2C2=N[NH]N=N2)C=C1	5024.8	Semi standard non polar	33892256
Candesartan O-glucuronide,2TMS,isomer #4	CCOC1=NC2=CC=CC(C(=O)OC3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C)N=N2)C=C1	5193.9	Semi standard non polar	33892256
Candesartan O-glucuronide,2TMS,isomer #5	CCOC1=NC2=CC=CC(C(=O)OC3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)=C2N1CC1=CC=C(C2=CC=CC=C2C2=N[NH]N=N2)C=C1	5001.0	Semi standard non polar	33892256
Candesartan O-glucuronide,2TMS,isomer #6	CCOC1=NC2=CC=CC(C(=O)OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=C2N1CC1=CC=C(C2=CC=CC=C2C2=N[NH]N=N2)C=C1	5030.5	Semi standard non polar	33892256
Candesartan O-glucuronide,2TMS,isomer #7	CCOC1=NC2=CC=CC(C(=O)OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C)N=N2)C=C1	5196.5	Semi standard non polar	33892256
Candesartan O-glucuronide,2TMS,isomer #8	CCOC1=NC2=CC=CC(C(=O)OC3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)=C2N1CC1=CC=C(C2=CC=CC=C2C2=N[NH]N=N2)C=C1	5012.9	Semi standard non polar	33892256
Candesartan O-glucuronide,2TMS,isomer #9	CCOC1=NC2=CC=CC(C(=O)OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C)N=N2)C=C1	5193.7	Semi standard non polar	33892256
Candesartan O-glucuronide,3TMS,isomer #1	CCOC1=NC2=CC=CC(C(=O)OC3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)=C2N1CC1=CC=C(C2=CC=CC=C2C2=N[NH]N=N2)C=C1	5010.3	Semi standard non polar	33892256
Candesartan O-glucuronide,3TMS,isomer #10	CCOC1=NC2=CC=CC(C(=O)OC3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C)N=N2)C=C1	5157.2	Semi standard non polar	33892256
Candesartan O-glucuronide,3TMS,isomer #2	CCOC1=NC2=CC=CC(C(=O)OC3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)=C2N1CC1=CC=C(C2=CC=CC=C2C2=N[NH]N=N2)C=C1	5015.0	Semi standard non polar	33892256
Candesartan O-glucuronide,3TMS,isomer #3	CCOC1=NC2=CC=CC(C(=O)OC3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C)N=N2)C=C1	5168.0	Semi standard non polar	33892256
Candesartan O-glucuronide,3TMS,isomer #4	CCOC1=NC2=CC=CC(C(=O)OC3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=C2N1CC1=CC=C(C2=CC=CC=C2C2=N[NH]N=N2)C=C1	5035.2	Semi standard non polar	33892256
Candesartan O-glucuronide,3TMS,isomer #5	CCOC1=NC2=CC=CC(C(=O)OC3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C)N=N2)C=C1	5175.5	Semi standard non polar	33892256
Candesartan O-glucuronide,3TMS,isomer #6	CCOC1=NC2=CC=CC(C(=O)OC3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C)N=N2)C=C1	5176.0	Semi standard non polar	33892256
Candesartan O-glucuronide,3TMS,isomer #7	CCOC1=NC2=CC=CC(C(=O)OC3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=C2N1CC1=CC=C(C2=CC=CC=C2C2=N[NH]N=N2)C=C1	5004.7	Semi standard non polar	33892256
Candesartan O-glucuronide,3TMS,isomer #8	CCOC1=NC2=CC=CC(C(=O)OC3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C)N=N2)C=C1	5142.0	Semi standard non polar	33892256
Candesartan O-glucuronide,3TMS,isomer #9	CCOC1=NC2=CC=CC(C(=O)OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C)N=N2)C=C1	5185.6	Semi standard non polar	33892256
Candesartan O-glucuronide,1TBDMS,isomer #1	CCOC1=NC2=CC=CC(C(=O)OC3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)=C2N1CC1=CC=C(C2=CC=CC=C2C2=N[NH]N=N2)C=C1	5230.2	Semi standard non polar	33892256
Candesartan O-glucuronide,1TBDMS,isomer #2	CCOC1=NC2=CC=CC(C(=O)OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)=C2N1CC1=CC=C(C2=CC=CC=C2C2=N[NH]N=N2)C=C1	5228.2	Semi standard non polar	33892256
Candesartan O-glucuronide,1TBDMS,isomer #3	CCOC1=NC2=CC=CC(C(=O)OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)=C2N1CC1=CC=C(C2=CC=CC=C2C2=N[NH]N=N2)C=C1	5233.1	Semi standard non polar	33892256
Candesartan O-glucuronide,1TBDMS,isomer #4	CCOC1=NC2=CC=CC(C(=O)OC3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)=C2N1CC1=CC=C(C2=CC=CC=C2C2=N[NH]N=N2)C=C1	5223.8	Semi standard non polar	33892256
Candesartan O-glucuronide,1TBDMS,isomer #5	CCOC1=NC2=CC=CC(C(=O)OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C(C)(C)C)N=N2)C=C1	5354.4	Semi standard non polar	33892256
Candesartan O-glucuronide,2TBDMS,isomer #1	CCOC1=NC2=CC=CC(C(=O)OC3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)=C2N1CC1=CC=C(C2=CC=CC=C2C2=N[NH]N=N2)C=C1	5322.1	Semi standard non polar	33892256
Candesartan O-glucuronide,2TBDMS,isomer #10	CCOC1=NC2=CC=CC(C(=O)OC3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C(C)(C)C)N=N2)C=C1	5425.2	Semi standard non polar	33892256
Candesartan O-glucuronide,2TBDMS,isomer #2	CCOC1=NC2=CC=CC(C(=O)OC3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)=C2N1CC1=CC=C(C2=CC=CC=C2C2=N[NH]N=N2)C=C1	5302.1	Semi standard non polar	33892256
Candesartan O-glucuronide,2TBDMS,isomer #3	CCOC1=NC2=CC=CC(C(=O)OC3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)=C2N1CC1=CC=C(C2=CC=CC=C2C2=N[NH]N=N2)C=C1	5303.1	Semi standard non polar	33892256
Candesartan O-glucuronide,2TBDMS,isomer #4	CCOC1=NC2=CC=CC(C(=O)OC3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C(C)(C)C)N=N2)C=C1	5435.0	Semi standard non polar	33892256
Candesartan O-glucuronide,2TBDMS,isomer #5	CCOC1=NC2=CC=CC(C(=O)OC3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)=C2N1CC1=CC=C(C2=CC=CC=C2C2=N[NH]N=N2)C=C1	5290.2	Semi standard non polar	33892256
Candesartan O-glucuronide,2TBDMS,isomer #6	CCOC1=NC2=CC=CC(C(=O)OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)=C2N1CC1=CC=C(C2=CC=CC=C2C2=N[NH]N=N2)C=C1	5297.0	Semi standard non polar	33892256
Candesartan O-glucuronide,2TBDMS,isomer #7	CCOC1=NC2=CC=CC(C(=O)OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C(C)(C)C)N=N2)C=C1	5435.6	Semi standard non polar	33892256
Candesartan O-glucuronide,2TBDMS,isomer #8	CCOC1=NC2=CC=CC(C(=O)OC3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)=C2N1CC1=CC=C(C2=CC=CC=C2C2=N[NH]N=N2)C=C1	5318.1	Semi standard non polar	33892256
Candesartan O-glucuronide,2TBDMS,isomer #9	CCOC1=NC2=CC=CC(C(=O)OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C(C)(C)C)N=N2)C=C1	5439.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Candesartan O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-052s-9242130000-d43b2ce82b9808b33b92	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Candesartan O-glucuronide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Candesartan O-glucuronide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Candesartan O-glucuronide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Candesartan O-glucuronide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Candesartan O-glucuronide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Candesartan O-glucuronide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Candesartan O-glucuronide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Candesartan O-glucuronide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Candesartan O-glucuronide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Candesartan O-glucuronide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Candesartan O-glucuronide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Candesartan O-glucuronide GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Candesartan O-glucuronide GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Candesartan O-glucuronide GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Candesartan O-glucuronide GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Candesartan O-glucuronide GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Candesartan O-glucuronide GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Candesartan O-glucuronide GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Candesartan O-glucuronide GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Candesartan O-glucuronide GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Candesartan O-glucuronide GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Candesartan O-glucuronide GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Candesartan O-glucuronide GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Candesartan O-glucuronide GC-MS (TMS_3_9) - 70eV, Positive	Not Available	2021-10-16	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 - Candesartan O-glucuronide 10V, Positive-QTOF	splash10-006y-0320931000-bc329ca4862f06ab53d5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Candesartan O-glucuronide 20V, Positive-QTOF	splash10-05c5-0419840000-fe1849f8997b5fb2af94	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Candesartan O-glucuronide 40V, Positive-QTOF	splash10-000g-1958010000-1f745c242f72d066d9ac	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Candesartan O-glucuronide 10V, Negative-QTOF	splash10-00rj-2215944000-4e8303bb1939d7e45891	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Candesartan O-glucuronide 20V, Negative-QTOF	splash10-0072-5819840000-17ca9a26ad9d8518748f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Candesartan O-glucuronide 40V, Negative-QTOF	splash10-000j-9544200000-9acd1b69806f2489db4d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Candesartan O-glucuronide 10V, Positive-QTOF	splash10-006t-0100392000-576490d9b3a28b0edb25	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Candesartan O-glucuronide 20V, Positive-QTOF	splash10-00dj-0147930000-b33ec0cdf1c225bff71c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Candesartan O-glucuronide 40V, Positive-QTOF	splash10-0k9l-1592510000-fdc2db2d1a02309d280c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Candesartan O-glucuronide 10V, Negative-QTOF	splash10-0002-0709302000-6dbb0a0f52553c35a8cc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Candesartan O-glucuronide 20V, Negative-QTOF	splash10-00or-1105292000-cfe601d07b7942553c33	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Candesartan O-glucuronide 40V, Negative-QTOF	splash10-0zfr-3297011000-f7febfc9986bba109136	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

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	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131769984

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

Showing metabocard for Candesartan O-glucuronide (HMDB0060879)

MOL for HMDB0060879 (Candesartan O-glucuronide)

3D MOL for HMDB0060879 (Candesartan O-glucuronide)

3D SDF for HMDB0060879 (Candesartan O-glucuronide)

3D-SDF for HMDB0060879 (Candesartan O-glucuronide)

PDB for HMDB0060879 (Candesartan O-glucuronide)

3D PDB for HMDB0060879 (Candesartan O-glucuronide)

SMILES for HMDB0060879 (Candesartan O-glucuronide)

INCHI for HMDB0060879 (Candesartan O-glucuronide)

Structure for HMDB0060879 (Candesartan O-glucuronide)

3D Structure for HMDB0060879 (Candesartan O-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra