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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 18:54:46 UTC

Update Date

2021-09-14 15:42:00 UTC

HMDB ID

HMDB0060717

Secondary Accession Numbers

HMDB60717

Metabolite Identification

Common Name

2-Hydroxy-imipramine glucuronide

Description

2-Hydroxy-imipramine glucuronide is a metabolite of imipramine. Imipramine (sold as Antideprin, Deprimin, Deprinol, Depsol, Depsonil, Dynaprin, Eupramin, Imipramil, Irmin, Janimine, Melipramin, Surplix, Tofranil), also known as melipramine, is an antidepressant medication, a tricyclic antidepressant of the dibenzazepine group. Imipramine is mainly used in the treatment of major depression and enuresis (inability to control urination). It has also been evaluated for use in panic disorder. (Wikipedia)

Structure

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


  Mrv0541 07041311542D          

 34 37  0  0  0  0            999 V2000
    5.2326   -4.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9471   -2.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181   -2.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162    0.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912    0.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181   -2.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -1.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9329    2.3870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1446    2.6301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1165    1.5827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4602    2.0690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2485    2.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5117    1.0215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2326   -3.3453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -0.8703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5377    2.9481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390    3.4345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    1.3395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8533    1.7510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  3  2  0  0  0  0
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 18  7  2  0  0  0  0
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 23 21  1  0  0  0  0
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 33 17  1  0  0  0  0
 25 33  1  6  0  0  0
 34 23  1  0  0  0  0
 34 25  1  0  0  0  0
M  END

HMDB0060717
     RDKit          3D
2-Hydroxy-imipramine glucuronide
 66 69  0  0  0  0  0  0  0  0999 V2000
   -6.4611    2.0111   -1.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8216    0.7801   -1.0646 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6824   -0.3645   -1.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1266   -2.5210    1.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1531   -1.5994    2.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498   -0.4957    1.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0286    0.5505    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3710    0.7313   -0.2079 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668    0.0380    0.2936 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2831    0.7806    1.1057 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3127    1.4596    0.5381 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8985    2.6601   -0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6868    2.9777   -0.2223 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7743    3.5010   -0.8644 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2357    0.5901   -0.2901 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8373   -0.3460    0.5133 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3849   -0.0434   -1.3535 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.1642   -0.7040   -0.8168 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4284   -2.0168   -0.4591 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269    1.3807   -0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388    1.2681   -0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5291    0.6161    1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0738   -0.9786    2.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3104   -3.2274    2.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8785   -2.4697    0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619   -3.5627    1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 07041311542D          

 34 37  0  0  0  0            999 V2000
    5.2326   -4.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9471   -2.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181   -2.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9329    2.3870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1446    2.6301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1165    1.5827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4602    2.0690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.8037   -0.8703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 34 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060717

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C25H32N2O7/c1-26(2)12-5-13-27-18-7-4-3-6-15(18)8-9-16-14-17(10-11-19(16)27)33-25-22(30)20(28)21(29)23(34-25)24(31)32/h3-4,6-7,10-11,14,20-23,25,28-30H,5,8-9,12-13H2,1-2H3,(H,31,32)/t20-,21-,22+,23-,25+/m0/s1

> <INCHI_KEY>
CBEJFHYWZSCYSD-LYVDORBWSA-N

> <FORMULA>
C25H32N2O7

> <MOLECULAR_WEIGHT>
472.5308

> <EXACT_MASS>
472.220951388

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
50.85407092985673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-({2-[3-(dimethylamino)propyl]-2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-6-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
-0.7040944605547685

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.21719960910301

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.994586864640594

> <JCHEM_PKA_STRONGEST_BASIC>
9.196562659241293

> <JCHEM_POLAR_SURFACE_AREA>
122.93000000000002

> <JCHEM_REFRACTIVITY>
124.59829999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-({2-[3-(dimethylamino)propyl]-2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-6-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060717
     RDKit          3D
2-Hydroxy-imipramine glucuronide
 66 69  0  0  0  0  0  0  0  0999 V2000
   -6.4611    2.0111   -1.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8216    0.7801   -1.0646 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6824   -0.3645   -1.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5635    0.5734   -1.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4414    1.4564   -1.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8355    1.4898   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903    0.3862    0.5513 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9101   -0.6914    1.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1871   -0.3370    1.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0427   -1.2311    2.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6424   -2.5198    2.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3491   -2.8805    2.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987   -1.9848    1.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1266   -2.5210    1.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1531   -1.5994    2.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498   -0.4957    1.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066   -0.3873    0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0286    0.5505    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3710    0.7313   -0.2079 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668    0.0380    0.2936 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2831    0.7806    1.1057 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3127    1.4596    0.5381 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8985    2.6601   -0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6868    2.9777   -0.2223 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7743    3.5010   -0.8644 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2357    0.5901   -0.2901 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8373   -0.3460    0.5133 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3849   -0.0434   -1.3535 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1247    0.8415   -2.4044 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1642   -0.7040   -0.8168 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4284   -2.0168   -0.4591 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269    1.3807   -0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388    1.2681   -0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7618    0.3385    0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5434    1.9009   -1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2684    2.3135   -2.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0700    2.8117   -0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4748   -0.2776   -0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0685   -1.2522   -0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0914   -0.5986   -2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6885    0.4741   -2.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2503   -0.4817   -1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6734    1.3108   -2.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7828    2.5111   -1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2180    2.4630    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5672    1.9486    0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5291    0.6161    1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0738   -0.9786    2.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3104   -3.2274    2.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0195   -3.8766    2.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8785   -2.4697    0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619   -3.5627    1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6183   -1.1772    2.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452   -2.1803    2.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1965   -1.0527    1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586   -0.7813    0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9682    1.8058    1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5129    3.1061   -1.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9869    1.2395   -0.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1989   -1.0678    0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0180   -0.8663   -1.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7196    0.6914   -3.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4326   -0.7680   -1.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9165   -2.2015    0.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4810    2.1462   -1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9201    1.9053   -0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 18 32  2  0
 32 33  1  0
 33 34  2  0
 34  7  1  0
 13  8  1  0
 34 16  1  0
 30 20  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 12 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 17 55  1  0
 20 56  1  1
 22 57  1  1
 25 58  1  0
 26 59  1  6
 27 60  1  0
 28 61  1  6
 29 62  1  0
 30 63  1  6
 31 64  1  0
 32 65  1  0
 33 66  1  0
M  END

HEADER    PROTEIN                                 04-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-13         0                                  
HETATM    1  C   UNK     0       9.768  -7.785   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.101  -5.475   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.431  -0.049   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.088  -1.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.434  -3.935   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.302   0.999   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.617  -2.004   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.870   1.749   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.330   1.749   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.112  -1.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.584  -2.004   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.434  -5.475   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.100  -3.165   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.898   0.999   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.830   0.545   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.370   0.545   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.770  -0.049   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.488  -0.956   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.713  -0.956   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.741   4.456   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.270   4.910   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.084   2.954   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.859   3.862   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.331   4.316   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.955   1.907   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       9.768  -6.245   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       7.100  -1.625   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0       2.870   5.503   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -0.073   6.411   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       3.556   2.500   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -3.459   3.269   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.673   5.817   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.298   0.405   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -0.516   2.361   0.000  0.00  0.00           O+0
CONECT    1   26                                                            
CONECT    2   26                                                            
CONECT    3    4    6                                                       
CONECT    4    3    7                                                       
CONECT    5   12   13                                                       
CONECT    6    3   15                                                       
CONECT    7    4   18                                                       
CONECT    8    9   15                                                       
CONECT    9    8   16                                                       
CONECT   10   11   17                                                       
CONECT   11   10   19                                                       
CONECT   12    5   26                                                       
CONECT   13    5   27                                                       
CONECT   14   16   17                                                       
CONECT   15    6    8   18                                                  
CONECT   16    9   14   19                                                  
CONECT   17   10   14   33                                                  
CONECT   18    7   15   27                                                  
CONECT   19   11   16   27                                                  
CONECT   20   21   22   28                                                  
CONECT   21   20   23   29                                                  
CONECT   22   20   25   30                                                  
CONECT   23   21   24   34                                                  
CONECT   24   23   31   32                                                  
CONECT   25   22   33   34                                                  
CONECT   26    1    2   12                                                  
CONECT   27   13   18   19                                                  
CONECT   28   20                                                            
CONECT   29   21                                                            
CONECT   30   22                                                            
CONECT   31   24                                                            
CONECT   32   24                                                            
CONECT   33   17   25                                                       
CONECT   34   23   25                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0060717
HETATM    1  C1  UNL     1      -6.461   2.011  -1.424  1.00  0.00           C  
HETATM    2  N1  UNL     1      -5.822   0.780  -1.065  1.00  0.00           N  
HETATM    3  C2  UNL     1      -6.682  -0.364  -1.096  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.564   0.573  -1.718  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.441   1.456  -1.350  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.835   1.490  -0.018  1.00  0.00           C  
HETATM    7  N2  UNL     1      -2.190   0.386   0.551  1.00  0.00           N  
HETATM    8  C6  UNL     1      -2.910  -0.691   1.176  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.187  -0.337   1.449  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.043  -1.231   2.045  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.642  -2.520   2.391  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.349  -2.880   2.116  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.499  -1.985   1.521  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.127  -2.521   1.335  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.153  -1.599   2.064  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.150  -0.496   1.122  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.507  -0.387   0.917  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.029   0.551   0.059  1.00  0.00           C  
HETATM   19  O1  UNL     1       3.371   0.731  -0.208  1.00  0.00           O  
HETATM   20  C17 UNL     1       4.467   0.038   0.294  1.00  0.00           C  
HETATM   21  O2  UNL     1       5.283   0.781   1.106  1.00  0.00           O  
HETATM   22  C18 UNL     1       6.313   1.460   0.538  1.00  0.00           C  
HETATM   23  C19 UNL     1       5.898   2.660  -0.188  1.00  0.00           C  
HETATM   24  O3  UNL     1       4.687   2.978  -0.222  1.00  0.00           O  
HETATM   25  O4  UNL     1       6.774   3.501  -0.864  1.00  0.00           O  
HETATM   26  C20 UNL     1       7.236   0.590  -0.290  1.00  0.00           C  
HETATM   27  O5  UNL     1       7.837  -0.346   0.513  1.00  0.00           O  
HETATM   28  C21 UNL     1       6.385  -0.043  -1.353  1.00  0.00           C  
HETATM   29  O6  UNL     1       6.125   0.842  -2.404  1.00  0.00           O  
HETATM   30  C22 UNL     1       5.164  -0.704  -0.817  1.00  0.00           C  
HETATM   31  O7  UNL     1       5.428  -2.017  -0.459  1.00  0.00           O  
HETATM   32  C23 UNL     1       1.127   1.381  -0.591  1.00  0.00           C  
HETATM   33  C24 UNL     1      -0.239   1.268  -0.381  1.00  0.00           C  
HETATM   34  C25 UNL     1      -0.762   0.338   0.472  1.00  0.00           C  
HETATM   35  H1  UNL     1      -7.543   1.901  -1.202  1.00  0.00           H  
HETATM   36  H2  UNL     1      -6.268   2.313  -2.474  1.00  0.00           H  
HETATM   37  H3  UNL     1      -6.070   2.812  -0.769  1.00  0.00           H  
HETATM   38  H4  UNL     1      -7.475  -0.278  -0.327  1.00  0.00           H  
HETATM   39  H5  UNL     1      -6.068  -1.252  -0.807  1.00  0.00           H  
HETATM   40  H6  UNL     1      -7.091  -0.599  -2.099  1.00  0.00           H  
HETATM   41  H7  UNL     1      -4.688   0.474  -2.834  1.00  0.00           H  
HETATM   42  H8  UNL     1      -4.250  -0.482  -1.428  1.00  0.00           H  
HETATM   43  H9  UNL     1      -2.673   1.311  -2.190  1.00  0.00           H  
HETATM   44  H10 UNL     1      -3.783   2.511  -1.679  1.00  0.00           H  
HETATM   45  H11 UNL     1      -2.218   2.463   0.030  1.00  0.00           H  
HETATM   46  H12 UNL     1      -3.567   1.949   0.764  1.00  0.00           H  
HETATM   47  H13 UNL     1      -4.529   0.616   1.221  1.00  0.00           H  
HETATM   48  H14 UNL     1      -6.074  -0.979   2.277  1.00  0.00           H  
HETATM   49  H15 UNL     1      -5.310  -3.227   2.859  1.00  0.00           H  
HETATM   50  H16 UNL     1      -3.020  -3.877   2.376  1.00  0.00           H  
HETATM   51  H17 UNL     1      -0.879  -2.470   0.258  1.00  0.00           H  
HETATM   52  H18 UNL     1      -1.062  -3.563   1.676  1.00  0.00           H  
HETATM   53  H19 UNL     1      -0.618  -1.177   2.988  1.00  0.00           H  
HETATM   54  H20 UNL     1       0.745  -2.180   2.285  1.00  0.00           H  
HETATM   55  H21 UNL     1       2.196  -1.053   1.440  1.00  0.00           H  
HETATM   56  H22 UNL     1       4.059  -0.781   0.968  1.00  0.00           H  
HETATM   57  H23 UNL     1       6.968   1.806   1.401  1.00  0.00           H  
HETATM   58  H24 UNL     1       7.513   3.106  -1.438  1.00  0.00           H  
HETATM   59  H25 UNL     1       7.987   1.240  -0.779  1.00  0.00           H  
HETATM   60  H26 UNL     1       7.199  -1.068   0.733  1.00  0.00           H  
HETATM   61  H27 UNL     1       7.018  -0.866  -1.803  1.00  0.00           H  
HETATM   62  H28 UNL     1       6.720   0.691  -3.171  1.00  0.00           H  
HETATM   63  H29 UNL     1       4.433  -0.768  -1.675  1.00  0.00           H  
HETATM   64  H30 UNL     1       4.917  -2.201   0.370  1.00  0.00           H  
HETATM   65  H31 UNL     1       1.481   2.146  -1.286  1.00  0.00           H  
HETATM   66  H32 UNL     1      -0.920   1.905  -0.907  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    4
CONECT    3   38   39   40
CONECT    4    5   41   42
CONECT    5    6   43   44
CONECT    6    7   45   46
CONECT    7    8   34
CONECT    8    9    9   13
CONECT    9   10   47
CONECT   10   11   11   48
CONECT   11   12   49
CONECT   12   13   13   50
CONECT   13   14
CONECT   14   15   51   52
CONECT   15   16   53   54
CONECT   16   17   17   34
CONECT   17   18   55
CONECT   18   19   32   32
CONECT   19   20
CONECT   20   21   30   56
CONECT   21   22
CONECT   22   23   26   57
CONECT   23   24   24   25
CONECT   25   58
CONECT   26   27   28   59
CONECT   27   60
CONECT   28   29   30   61
CONECT   29   62
CONECT   30   31   63
CONECT   31   64
CONECT   32   33   65
CONECT   33   34   34   66
END

HMDB0060717
     RDKit          3D
2-Hydroxy-imipramine glucuronide
 66 69  0  0  0  0  0  0  0  0999 V2000
   -6.4611    2.0111   -1.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8216    0.7801   -1.0646 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6824   -0.3645   -1.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5635    0.5734   -1.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4414    1.4564   -1.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8355    1.4898   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903    0.3862    0.5513 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9101   -0.6914    1.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1871   -0.3370    1.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0427   -1.2311    2.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6424   -2.5198    2.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3491   -2.8805    2.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987   -1.9848    1.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1266   -2.5210    1.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1531   -1.5994    2.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498   -0.4957    1.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066   -0.3873    0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0286    0.5505    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3710    0.7313   -0.2079 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668    0.0380    0.2936 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2831    0.7806    1.1057 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3127    1.4596    0.5381 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8985    2.6601   -0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6868    2.9777   -0.2223 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7743    3.5010   -0.8644 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2357    0.5901   -0.2901 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8373   -0.3460    0.5133 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3849   -0.0434   -1.3535 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1247    0.8415   -2.4044 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1642   -0.7040   -0.8168 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4284   -2.0168   -0.4591 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269    1.3807   -0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388    1.2681   -0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7618    0.3385    0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5434    1.9009   -1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2684    2.3135   -2.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0700    2.8117   -0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4748   -0.2776   -0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0685   -1.2522   -0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0914   -0.5986   -2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6885    0.4741   -2.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2503   -0.4817   -1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6734    1.3108   -2.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7828    2.5111   -1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2180    2.4630    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5672    1.9486    0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5291    0.6161    1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0738   -0.9786    2.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3104   -3.2274    2.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0195   -3.8766    2.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8785   -2.4697    0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619   -3.5627    1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6183   -1.1772    2.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452   -2.1803    2.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1965   -1.0527    1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586   -0.7813    0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9682    1.8058    1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5129    3.1061   -1.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9869    1.2395   -0.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1989   -1.0678    0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0180   -0.8663   -1.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7196    0.6914   -3.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4326   -0.7680   -1.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9165   -2.2015    0.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4810    2.1462   -1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9201    1.9053   -0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 18 32  2  0
 32 33  1  0
 33 34  2  0
 34  7  1  0
 13  8  1  0
 34 16  1  0
 30 20  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 12 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 17 55  1  0
 20 56  1  1
 22 57  1  1
 25 58  1  0
 26 59  1  6
 27 60  1  0
 28 61  1  6
 29 62  1  0
 30 63  1  6
 31 64  1  0
 32 65  1  0
 33 66  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₃₂N₂O₇

Average Molecular Weight

472.5308

Monoisotopic Molecular Weight

472.220951388

IUPAC Name

(2S,3S,4S,5R,6S)-6-({2-[3-(dimethylamino)propyl]-2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-6-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-6-({2-[3-(dimethylamino)propyl]-2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-6-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CN(C)CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=CC=C12

InChI Identifier

InChI=1S/C25H32N2O7/c1-26(2)12-5-13-27-18-7-4-3-6-15(18)8-9-16-14-17(10-11-19(16)27)33-25-22(30)20(28)21(29)23(34-25)24(31)32/h3-4,6-7,10-11,14,20-23,25,28-30H,5,8-9,12-13H2,1-2H3,(H,31,32)/t20-,21-,22+,23-,25+/m0/s1

InChI Key

CBEJFHYWZSCYSD-LYVDORBWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzazepines. Dibenzazepines are compounds with two benzene rings connected by an azepine ring. Azepine is an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzazepines

Sub Class

Dibenzazepines

Direct Parent

Dibenzazepines

Alternative Parents

Substituents

Dibenzazepine
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Alkyldiarylamine
Glycosyl compound
O-glycosyl compound
Tertiary aliphatic/aromatic amine
Azepine
Beta-hydroxy acid
Hydroxy acid
Monosaccharide
Benzenoid
Oxane
Pyran
Amino acid or derivatives
Tertiary amine
Tertiary aliphatic amine
Secondary alcohol
Amino acid
Polyol
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Carboxylic acid
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Amine
Organonitrogen 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 (HMDB: HMDB0060717)

Organ

Kidney (HMDB: HMDB0060717)
Liver (HMDB: HMDB0060717)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060717)

Cellular substructure

Cytoplasm (HMDB: HMDB0060717)

Source

Endogenous

Endogenous (HMDB: HMDB0060717)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Imipramine Action Pathway (PathBank: SMP0000422)

Metabolic pathway

Imipramine Metabolism Pathway (PathBank: SMP0000625)

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	1.52 g/L	ALOGPS
logP	2.25	ALOGPS
logP	-0.7	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	2.99	ChemAxon
pKa (Strongest Basic)	9.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	122.93 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	124.6 m³·mol⁻¹	ChemAxon
Polarizability	50.85 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	210.797	31661259
DarkChem	[M-H]-	211.453	31661259
DeepCCS	[M-2H]-	236.887	30932474
DeepCCS	[M+Na]+	211.454	30932474
AllCCS	[M+H]+	214.2	32859911
AllCCS	[M+H-H2O]+	212.2	32859911
AllCCS	[M+NH4]+	216.0	32859911
AllCCS	[M+Na]+	216.5	32859911
AllCCS	[M-H]-	208.8	32859911
AllCCS	[M+Na-2H]-	210.0	32859911
AllCCS	[M+HCOO]-	211.5	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.	3.99 minutes	32390414
Predicted by Siyang on May 30, 2022	11.0705 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.08 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	753.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	201.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	140.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	192.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	78.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	308.0 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	350.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	977.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	788.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	330.3 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	971.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	219.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	288.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	510.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	498.9 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	67.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Hydroxy-imipramine glucuronide	CN(C)CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=CC=C12	5480.7	Standard polar	33892256
2-Hydroxy-imipramine glucuronide	CN(C)CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=CC=C12	3861.7	Standard non polar	33892256
2-Hydroxy-imipramine glucuronide	CN(C)CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=CC=C12	3914.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Hydroxy-imipramine glucuronide,1TMS,isomer #1	CN(C)CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)=CC=C21	3781.0	Semi standard non polar	33892256
2-Hydroxy-imipramine glucuronide,1TMS,isomer #2	CN(C)CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)=CC=C21	3780.4	Semi standard non polar	33892256
2-Hydroxy-imipramine glucuronide,1TMS,isomer #3	CN(C)CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)=CC=C21	3771.3	Semi standard non polar	33892256
2-Hydroxy-imipramine glucuronide,1TMS,isomer #4	CN(C)CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)=CC=C21	3717.0	Semi standard non polar	33892256
2-Hydroxy-imipramine glucuronide,2TMS,isomer #1	CN(C)CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)=CC=C21	3740.9	Semi standard non polar	33892256
2-Hydroxy-imipramine glucuronide,2TMS,isomer #2	CN(C)CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)=CC=C21	3774.8	Semi standard non polar	33892256
2-Hydroxy-imipramine glucuronide,2TMS,isomer #3	CN(C)CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)=CC=C21	3769.8	Semi standard non polar	33892256
2-Hydroxy-imipramine glucuronide,2TMS,isomer #4	CN(C)CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)=CC=C21	3723.4	Semi standard non polar	33892256
2-Hydroxy-imipramine glucuronide,2TMS,isomer #5	CN(C)CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=CC=C21	3772.1	Semi standard non polar	33892256
2-Hydroxy-imipramine glucuronide,2TMS,isomer #6	CN(C)CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)=CC=C21	3725.0	Semi standard non polar	33892256
2-Hydroxy-imipramine glucuronide,3TMS,isomer #1	CN(C)CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[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)=CC=C21	3759.3	Semi standard non polar	33892256
2-Hydroxy-imipramine glucuronide,3TMS,isomer #2	CN(C)CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[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)=CC=C21	3757.5	Semi standard non polar	33892256
2-Hydroxy-imipramine glucuronide,3TMS,isomer #3	CN(C)CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[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)=CC=C21	3799.4	Semi standard non polar	33892256
2-Hydroxy-imipramine glucuronide,3TMS,isomer #4	CN(C)CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[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)=CC=C21	3750.5	Semi standard non polar	33892256
2-Hydroxy-imipramine glucuronide,4TMS,isomer #1	CN(C)CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[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[Si](C)(C)C)=CC=C21	3802.1	Semi standard non polar	33892256
2-Hydroxy-imipramine glucuronide,1TBDMS,isomer #1	CN(C)CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)=CC=C21	3993.6	Semi standard non polar	33892256
2-Hydroxy-imipramine glucuronide,1TBDMS,isomer #2	CN(C)CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)=CC=C21	3996.5	Semi standard non polar	33892256
2-Hydroxy-imipramine glucuronide,1TBDMS,isomer #3	CN(C)CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)=CC=C21	3994.6	Semi standard non polar	33892256
2-Hydroxy-imipramine glucuronide,1TBDMS,isomer #4	CN(C)CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)=CC=C21	3977.6	Semi standard non polar	33892256
2-Hydroxy-imipramine glucuronide,2TBDMS,isomer #1	CN(C)CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[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)=CC=C21	4149.4	Semi standard non polar	33892256
2-Hydroxy-imipramine glucuronide,2TBDMS,isomer #2	CN(C)CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[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)=CC=C21	4156.5	Semi standard non polar	33892256
2-Hydroxy-imipramine glucuronide,2TBDMS,isomer #3	CN(C)CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[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)=CC=C21	4152.6	Semi standard non polar	33892256
2-Hydroxy-imipramine glucuronide,2TBDMS,isomer #4	CN(C)CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[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)=CC=C21	4122.5	Semi standard non polar	33892256
2-Hydroxy-imipramine glucuronide,2TBDMS,isomer #5	CN(C)CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[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)=CC=C21	4154.3	Semi standard non polar	33892256
2-Hydroxy-imipramine glucuronide,2TBDMS,isomer #6	CN(C)CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[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)=CC=C21	4143.4	Semi standard non polar	33892256
2-Hydroxy-imipramine glucuronide,3TBDMS,isomer #1	CN(C)CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[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[Si](C)(C)C(C)(C)C)[C@H]3O)=CC=C21	4304.0	Semi standard non polar	33892256
2-Hydroxy-imipramine glucuronide,3TBDMS,isomer #2	CN(C)CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[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[Si](C)(C)C(C)(C)C)=CC=C21	4321.6	Semi standard non polar	33892256
2-Hydroxy-imipramine glucuronide,3TBDMS,isomer #3	CN(C)CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[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[Si](C)(C)C(C)(C)C)=CC=C21	4335.6	Semi standard non polar	33892256
2-Hydroxy-imipramine glucuronide,3TBDMS,isomer #4	CN(C)CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[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[Si](C)(C)C(C)(C)C)=CC=C21	4303.3	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 - 2-Hydroxy-imipramine glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9104200000-9ed61b9880f06db75172	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxy-imipramine glucuronide GC-MS (3 TMS) - 70eV, Positive	splash10-00di-6141029000-c8ef9d1da7562ac875ef	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxy-imipramine glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxy-imipramine glucuronide 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 - 2-Hydroxy-imipramine glucuronide 10V, Positive-QTOF	splash10-052b-1090800000-af841a3c857a79c05923	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-imipramine glucuronide 20V, Positive-QTOF	splash10-000t-1090000000-b017063a3c25681149d1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-imipramine glucuronide 40V, Positive-QTOF	splash10-01p9-8390000000-c94d802c8c7a74eeed10	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-imipramine glucuronide 10V, Negative-QTOF	splash10-00fs-1150900000-e02ed88b7be47823e273	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-imipramine glucuronide 20V, Negative-QTOF	splash10-0002-1291300000-d5aba41c22b70ffbf153	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-imipramine glucuronide 40V, Negative-QTOF	splash10-06r2-3190000000-ae68d18e6190b658b545	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-imipramine glucuronide 10V, Positive-QTOF	splash10-00dr-3000900000-aca960aae9ccf5f80a35	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-imipramine glucuronide 20V, Positive-QTOF	splash10-000i-9001200000-6404a836b6306da300d2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-imipramine glucuronide 40V, Positive-QTOF	splash10-052r-9000000000-3816690018468a458b13	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-imipramine glucuronide 10V, Negative-QTOF	splash10-00di-0000900000-4ef4d70afe2e8e2b94fc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-imipramine glucuronide 20V, Negative-QTOF	splash10-0abi-4588900000-f5c605eaa189aa3834e6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-imipramine glucuronide 40V, Negative-QTOF	splash10-0a4i-8194200000-2cfcb509c29a912aceea	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Name	SMPDB/PathBank	KEGG
Imipramine Action Pathway		Not Available
Imipramine Metabolism Pathway		Not Available

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

9049659

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10874382

PDB ID

Not Available

ChEBI ID

192124

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 2-Hydroxy-imipramine glucuronide (HMDB0060717)

MOL for HMDB0060717 (2-Hydroxy-imipramine glucuronide)

3D MOL for HMDB0060717 (2-Hydroxy-imipramine glucuronide)

3D SDF for HMDB0060717 (2-Hydroxy-imipramine glucuronide)

3D-SDF for HMDB0060717 (2-Hydroxy-imipramine glucuronide)

PDB for HMDB0060717 (2-Hydroxy-imipramine glucuronide)

3D PDB for HMDB0060717 (2-Hydroxy-imipramine glucuronide)

SMILES for HMDB0060717 (2-Hydroxy-imipramine glucuronide)

INCHI for HMDB0060717 (2-Hydroxy-imipramine glucuronide)

Structure for HMDB0060717 (2-Hydroxy-imipramine glucuronide)

3D Structure for HMDB0060717 (2-Hydroxy-imipramine glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra