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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 18:54:41 UTC

Update Date

2021-09-14 15:00:06 UTC

HMDB ID

HMDB0060716

Secondary Accession Numbers

HMDB60716

Metabolite Identification

Common Name

2-Hydroxy-desipramine glucuronide

Description

2-Hydroxy-desipramine glucuronide is a metabolite of desipramine. Desipramine (also known as desmethylimipramine) is a tricyclic antidepressant (TCA). It inhibits the reuptake of norepinephrine and to a lesser extent serotonin. It is used to treat depression, but not considered a first line treatment since the introduction of SSRI antidepressants. Desipramine is an active metabolite of imipramine. It is sold under the brand names Norpramin and Pertofane. Along with other tricyclics, desipramine has found use in treating neuropathic pain. (Wikipedia)

Structure

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


  Mrv0541 07041311542D          

 33 36  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
    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
   -1.4321    3.1165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    0.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2766    1.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  4  1  0  0  0  0
 12  4  1  0  0  0  0
 14  5  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15 13  2  0  0  0  0
 16  9  2  0  0  0  0
 16 13  1  0  0  0  0
 17  6  2  0  0  0  0
 17 14  1  0  0  0  0
 18 10  2  0  0  0  0
 18 15  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 22 23  1  6  0  0  0
 24 21  1  0  0  0  0
 25  1  1  0  0  0  0
 25 11  1  0  0  0  0
 26 12  1  0  0  0  0
 26 17  1  0  0  0  0
 26 18  1  0  0  0  0
 19 27  1  6  0  0  0
 20 28  1  1  0  0  0
 21 29  1  1  0  0  0
 30 23  2  0  0  0  0
 31 23  1  0  0  0  0
 32 16  1  0  0  0  0
 24 32  1  6  0  0  0
 33 22  1  0  0  0  0
 33 24  1  0  0  0  0
M  END

HMDB0060716
     RDKit          3D
2-Hydroxy-desipramine glucuronide
 63 66  0  0  0  0  0  0  0  0999 V2000
    6.4980    2.3529    1.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3170    3.0981    0.8713 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7841    2.8153   -0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2040    1.4296   -0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0449    1.2509    0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4657   -0.0332    0.3811 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3741   -1.1545    0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4145   -0.8731    1.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3778   -1.8524    1.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2108   -3.0569    0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463   -3.3009   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1757   -2.3262   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1223   -2.7455   -1.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7260   -2.5403   -0.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3508   -1.2166   -0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0453   -1.0890   -0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7179    0.0109    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0748    0.1650    0.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0555   -0.7249   -0.3176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7100   -0.1189   -1.3584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9867    0.3304   -1.0913 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5103    1.1235   -2.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8306    1.3216   -3.2178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7822    1.6648   -2.1175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8886    1.1466    0.2020 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9773    1.9500    0.4004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8138    0.0702    1.2927 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3287    0.6865    2.4426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9272   -1.0376    0.8729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6923   -2.1568    0.5557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9709    1.0893    0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3933    0.9954    0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0244   -0.1317    0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2802    1.7544    2.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3056    3.0782    1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7608    1.6579    0.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6297    3.1900    1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5601    3.0265   -1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9651    3.5427   -0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9125    0.6138   -0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7863    1.3960   -1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261    1.9796   -0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2533    1.6991    1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4308    0.1027    1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2016   -1.6620    2.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9553   -3.8490    0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0171   -4.2329   -0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530   -3.8289   -1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2865   -2.1303   -2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3996   -3.3427   -0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0817   -2.6959   -1.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104   -1.9191   -0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5639   -1.6356   -0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6115   -0.5848   -0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2350    2.0961   -2.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9273    1.6566    0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6726    2.8963    0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8751   -0.2487    1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0515    0.8150    3.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2930   -1.3239    1.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4296   -2.9473    1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4464    1.9702    1.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9931    1.7839    1.1342 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
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 18 19  1  0
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 22 23  2  0
 22 24  1  0
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 25 26  1  0
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 29 30  1  0
 17 31  2  0
 31 32  1  0
 32 33  2  0
 33  6  1  0
 12  7  1  0
 33 15  1  0
 29 19  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  8 44  1  0
  9 45  1  0
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 11 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 16 52  1  0
 19 53  1  6
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 24 55  1  0
 25 56  1  6
 26 57  1  0
 27 58  1  1
 28 59  1  0
 29 60  1  1
 30 61  1  0
 31 62  1  0
 32 63  1  0
M  END


  Mrv0541 07041311542D          

 33 36  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
    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
   -1.4321    3.1165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    0.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2766    1.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  4  1  0  0  0  0
 12  4  1  0  0  0  0
 14  5  2  0  0  0  0
 14  7  1  0  0  0  0
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 15 13  2  0  0  0  0
 16  9  2  0  0  0  0
 16 13  1  0  0  0  0
 17  6  2  0  0  0  0
 17 14  1  0  0  0  0
 18 10  2  0  0  0  0
 18 15  1  0  0  0  0
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 22 20  1  0  0  0  0
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 25  1  1  0  0  0  0
 25 11  1  0  0  0  0
 26 12  1  0  0  0  0
 26 17  1  0  0  0  0
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 30 23  2  0  0  0  0
 31 23  1  0  0  0  0
 32 16  1  0  0  0  0
 24 32  1  6  0  0  0
 33 22  1  0  0  0  0
 33 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060716

> <DATABASE_NAME>
hmdb

> <SMILES>
CNCCCN1C2=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/C24H30N2O7/c1-25-11-4-12-26-17-6-3-2-5-14(17)7-8-15-13-16(9-10-18(15)26)32-24-21(29)19(27)20(28)22(33-24)23(30)31/h2-3,5-6,9-10,13,19-22,24-25,27-29H,4,7-8,11-12H2,1H3,(H,30,31)/t19-,20-,21+,22-,24+/m0/s1

> <INCHI_KEY>
XJHAOJJEVSPMBA-QMDPOKHVSA-N

> <FORMULA>
C24H30N2O7

> <MOLECULAR_WEIGHT>
458.5042

> <EXACT_MASS>
458.205301324

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
48.99165682910817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
-0.8277329960113712

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.219323916481013

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9970167993496215

> <JCHEM_PKA_STRONGEST_BASIC>
10.015968325357605

> <JCHEM_POLAR_SURFACE_AREA>
131.72

> <JCHEM_REFRACTIVITY>
119.30359999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060716
     RDKit          3D
2-Hydroxy-desipramine glucuronide
 63 66  0  0  0  0  0  0  0  0999 V2000
    6.4980    2.3529    1.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3170    3.0981    0.8713 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7841    2.8153   -0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2040    1.4296   -0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0449    1.2509    0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4657   -0.0332    0.3811 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3741   -1.1545    0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4145   -0.8731    1.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3778   -1.8524    1.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2108   -3.0569    0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463   -3.3009   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1757   -2.3262   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1223   -2.7455   -1.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7260   -2.5403   -0.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3508   -1.2166   -0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0453   -1.0890   -0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7179    0.0109    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0748    0.1650    0.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0555   -0.7249   -0.3176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7100   -0.1189   -1.3584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9867    0.3304   -1.0913 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5103    1.1235   -2.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8306    1.3216   -3.2178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7822    1.6648   -2.1175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8886    1.1466    0.2020 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9773    1.9500    0.4004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8138    0.0702    1.2927 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3287    0.6865    2.4426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9272   -1.0376    0.8729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6923   -2.1568    0.5557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9709    1.0893    0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3933    0.9954    0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0244   -0.1317    0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2802    1.7544    2.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3056    3.0782    1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7608    1.6579    0.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6297    3.1900    1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5601    3.0265   -1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9651    3.5427   -0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9125    0.6138   -0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7863    1.3960   -1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261    1.9796   -0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2533    1.6991    1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4308    0.1027    1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2016   -1.6620    2.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9553   -3.8490    0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0171   -4.2329   -0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530   -3.8289   -1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2865   -2.1303   -2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3996   -3.3427   -0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0817   -2.6959   -1.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104   -1.9191   -0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5639   -1.6356   -0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6115   -0.5848   -0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2350    2.0961   -2.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9273    1.6566    0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6726    2.8963    0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8751   -0.2487    1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0515    0.8150    3.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2930   -1.3239    1.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4296   -2.9473    1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4464    1.9702    1.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9931    1.7839    1.1342 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 17 31  2  0
 31 32  1  0
 32 33  2  0
 33  6  1  0
 12  7  1  0
 33 15  1  0
 29 19  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 16 52  1  0
 19 53  1  6
 21 54  1  1
 24 55  1  0
 25 56  1  6
 26 57  1  0
 27 58  1  1
 28 59  1  0
 29 60  1  1
 30 61  1  0
 31 62  1  0
 32 63  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      11.431  -0.049   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.088  -1.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.434  -3.935   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.302   0.999   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.617  -2.004   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.870   1.749   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.330   1.749   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.112  -1.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.584  -2.004   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.434  -5.475   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.100  -3.165   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.898   0.999   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.830   0.545   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.370   0.545   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.770  -0.049   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.488  -0.956   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.713  -0.956   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.741   4.456   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.270   4.910   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.084   2.954   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.859   3.862   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.331   4.316   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.955   1.907   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       9.768  -6.245   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       7.100  -1.625   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0       2.870   5.503   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.073   6.411   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.556   2.500   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -3.459   3.269   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.673   5.817   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.298   0.405   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -0.516   2.361   0.000  0.00  0.00           O+0
CONECT    1   25                                                            
CONECT    2    3    5                                                       
CONECT    3    2    6                                                       
CONECT    4   11   12                                                       
CONECT    5    2   14                                                       
CONECT    6    3   17                                                       
CONECT    7    8   14                                                       
CONECT    8    7   15                                                       
CONECT    9   10   16                                                       
CONECT   10    9   18                                                       
CONECT   11    4   25                                                       
CONECT   12    4   26                                                       
CONECT   13   15   16                                                       
CONECT   14    5    7   17                                                  
CONECT   15    8   13   18                                                  
CONECT   16    9   13   32                                                  
CONECT   17    6   14   26                                                  
CONECT   18   10   15   26                                                  
CONECT   19   20   21   27                                                  
CONECT   20   19   22   28                                                  
CONECT   21   19   24   29                                                  
CONECT   22   20   23   33                                                  
CONECT   23   22   30   31                                                  
CONECT   24   21   32   33                                                  
CONECT   25    1   11                                                       
CONECT   26   12   17   18                                                  
CONECT   27   19                                                            
CONECT   28   20                                                            
CONECT   29   21                                                            
CONECT   30   23                                                            
CONECT   31   23                                                            
CONECT   32   16   24                                                       
CONECT   33   22   24                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0060716
HETATM    1  C1  UNL     1       6.498   2.353   1.203  1.00  0.00           C  
HETATM    2  N1  UNL     1       5.317   3.098   0.871  1.00  0.00           N  
HETATM    3  C2  UNL     1       4.784   2.815  -0.417  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.204   1.430  -0.558  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.045   1.251   0.466  1.00  0.00           C  
HETATM    6  N2  UNL     1       2.466  -0.033   0.381  1.00  0.00           N  
HETATM    7  C5  UNL     1       3.374  -1.155   0.440  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.414  -0.873   1.283  1.00  0.00           C  
HETATM    9  C7  UNL     1       5.378  -1.852   1.474  1.00  0.00           C  
HETATM   10  C8  UNL     1       5.211  -3.057   0.787  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.146  -3.301  -0.056  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.176  -2.326  -0.254  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.122  -2.746  -1.210  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.726  -2.540  -0.783  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.351  -1.217  -0.262  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.045  -1.089  -0.291  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.718   0.011   0.155  1.00  0.00           C  
HETATM   18  O1  UNL     1      -3.075   0.165   0.139  1.00  0.00           O  
HETATM   19  C16 UNL     1      -4.055  -0.725  -0.318  1.00  0.00           C  
HETATM   20  O2  UNL     1      -4.710  -0.119  -1.358  1.00  0.00           O  
HETATM   21  C17 UNL     1      -5.987   0.330  -1.091  1.00  0.00           C  
HETATM   22  C18 UNL     1      -6.510   1.124  -2.199  1.00  0.00           C  
HETATM   23  O3  UNL     1      -5.831   1.322  -3.218  1.00  0.00           O  
HETATM   24  O4  UNL     1      -7.782   1.665  -2.117  1.00  0.00           O  
HETATM   25  C19 UNL     1      -5.889   1.147   0.202  1.00  0.00           C  
HETATM   26  O5  UNL     1      -6.977   1.950   0.400  1.00  0.00           O  
HETATM   27  C20 UNL     1      -5.814   0.070   1.293  1.00  0.00           C  
HETATM   28  O6  UNL     1      -5.329   0.687   2.443  1.00  0.00           O  
HETATM   29  C21 UNL     1      -4.927  -1.038   0.873  1.00  0.00           C  
HETATM   30  O7  UNL     1      -5.692  -2.157   0.556  1.00  0.00           O  
HETATM   31  C22 UNL     1      -0.971   1.089   0.678  1.00  0.00           C  
HETATM   32  C23 UNL     1       0.393   0.995   0.720  1.00  0.00           C  
HETATM   33  C24 UNL     1       1.024  -0.132   0.258  1.00  0.00           C  
HETATM   34  H1  UNL     1       6.280   1.754   2.117  1.00  0.00           H  
HETATM   35  H2  UNL     1       7.306   3.078   1.438  1.00  0.00           H  
HETATM   36  H3  UNL     1       6.761   1.658   0.385  1.00  0.00           H  
HETATM   37  H4  UNL     1       4.630   3.190   1.627  1.00  0.00           H  
HETATM   38  H5  UNL     1       5.560   3.027  -1.178  1.00  0.00           H  
HETATM   39  H6  UNL     1       3.965   3.543  -0.615  1.00  0.00           H  
HETATM   40  H7  UNL     1       4.912   0.614  -0.536  1.00  0.00           H  
HETATM   41  H8  UNL     1       3.786   1.396  -1.611  1.00  0.00           H  
HETATM   42  H9  UNL     1       2.326   1.980  -0.037  1.00  0.00           H  
HETATM   43  H10 UNL     1       3.253   1.699   1.420  1.00  0.00           H  
HETATM   44  H11 UNL     1       4.431   0.103   1.746  1.00  0.00           H  
HETATM   45  H12 UNL     1       6.202  -1.662   2.127  1.00  0.00           H  
HETATM   46  H13 UNL     1       5.955  -3.849   0.919  1.00  0.00           H  
HETATM   47  H14 UNL     1       4.017  -4.233  -0.588  1.00  0.00           H  
HETATM   48  H15 UNL     1       2.253  -3.829  -1.425  1.00  0.00           H  
HETATM   49  H16 UNL     1       2.286  -2.130  -2.132  1.00  0.00           H  
HETATM   50  H17 UNL     1       0.400  -3.343  -0.055  1.00  0.00           H  
HETATM   51  H18 UNL     1       0.082  -2.696  -1.694  1.00  0.00           H  
HETATM   52  H19 UNL     1      -1.610  -1.919  -0.693  1.00  0.00           H  
HETATM   53  H20 UNL     1      -3.564  -1.636  -0.714  1.00  0.00           H  
HETATM   54  H21 UNL     1      -6.612  -0.585  -0.900  1.00  0.00           H  
HETATM   55  H22 UNL     1      -8.235   2.096  -2.907  1.00  0.00           H  
HETATM   56  H23 UNL     1      -4.927   1.657   0.183  1.00  0.00           H  
HETATM   57  H24 UNL     1      -6.673   2.896   0.301  1.00  0.00           H  
HETATM   58  H25 UNL     1      -6.875  -0.249   1.448  1.00  0.00           H  
HETATM   59  H26 UNL     1      -6.051   0.815   3.123  1.00  0.00           H  
HETATM   60  H27 UNL     1      -4.293  -1.324   1.752  1.00  0.00           H  
HETATM   61  H28 UNL     1      -5.430  -2.947   1.085  1.00  0.00           H  
HETATM   62  H29 UNL     1      -1.446   1.970   1.039  1.00  0.00           H  
HETATM   63  H30 UNL     1       0.993   1.784   1.134  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   37
CONECT    3    4   38   39
CONECT    4    5   40   41
CONECT    5    6   42   43
CONECT    6    7   33
CONECT    7    8    8   12
CONECT    8    9   44
CONECT    9   10   10   45
CONECT   10   11   46
CONECT   11   12   12   47
CONECT   12   13
CONECT   13   14   48   49
CONECT   14   15   50   51
CONECT   15   16   16   33
CONECT   16   17   52
CONECT   17   18   31   31
CONECT   18   19
CONECT   19   20   29   53
CONECT   20   21
CONECT   21   22   25   54
CONECT   22   23   23   24
CONECT   24   55
CONECT   25   26   27   56
CONECT   26   57
CONECT   27   28   29   58
CONECT   28   59
CONECT   29   30   60
CONECT   30   61
CONECT   31   32   62
CONECT   32   33   33   63
END

HMDB0060716
     RDKit          3D
2-Hydroxy-desipramine glucuronide
 63 66  0  0  0  0  0  0  0  0999 V2000
    6.4980    2.3529    1.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3170    3.0981    0.8713 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7841    2.8153   -0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2040    1.4296   -0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0449    1.2509    0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4657   -0.0332    0.3811 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3741   -1.1545    0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4145   -0.8731    1.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3778   -1.8524    1.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2108   -3.0569    0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463   -3.3009   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1757   -2.3262   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1223   -2.7455   -1.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7260   -2.5403   -0.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3508   -1.2166   -0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0453   -1.0890   -0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7179    0.0109    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0748    0.1650    0.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0555   -0.7249   -0.3176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7100   -0.1189   -1.3584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9867    0.3304   -1.0913 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5103    1.1235   -2.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8306    1.3216   -3.2178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7822    1.6648   -2.1175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8886    1.1466    0.2020 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9773    1.9500    0.4004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8138    0.0702    1.2927 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3287    0.6865    2.4426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9272   -1.0376    0.8729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6923   -2.1568    0.5557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9709    1.0893    0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3933    0.9954    0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0244   -0.1317    0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2802    1.7544    2.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3056    3.0782    1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7608    1.6579    0.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6297    3.1900    1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5601    3.0265   -1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9651    3.5427   -0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9125    0.6138   -0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7863    1.3960   -1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261    1.9796   -0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2533    1.6991    1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4308    0.1027    1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2016   -1.6620    2.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9553   -3.8490    0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0171   -4.2329   -0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530   -3.8289   -1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2865   -2.1303   -2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3996   -3.3427   -0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0817   -2.6959   -1.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104   -1.9191   -0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5639   -1.6356   -0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6115   -0.5848   -0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2350    2.0961   -2.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9273    1.6566    0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6726    2.8963    0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8751   -0.2487    1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0515    0.8150    3.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2930   -1.3239    1.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4296   -2.9473    1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4464    1.9702    1.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9931    1.7839    1.1342 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 17 31  2  0
 31 32  1  0
 32 33  2  0
 33  6  1  0
 12  7  1  0
 33 15  1  0
 29 19  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 16 52  1  0
 19 53  1  6
 21 54  1  1
 24 55  1  0
 25 56  1  6
 26 57  1  0
 27 58  1  1
 28 59  1  0
 29 60  1  1
 30 61  1  0
 31 62  1  0
 32 63  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₄H₃₀N₂O₇

Average Molecular Weight

458.5042

Monoisotopic Molecular Weight

458.205301324

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CNCCCN1C2=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/C24H30N2O7/c1-25-11-4-12-26-17-6-3-2-5-14(17)7-8-15-13-16(9-10-18(15)26)32-24-21(29)19(27)20(28)22(33-24)23(30)31/h2-3,5-6,9-10,13,19-22,24-25,27-29H,4,7-8,11-12H2,1H3,(H,30,31)/t19-,20-,21+,22-,24+/m0/s1

InChI Key

XJHAOJJEVSPMBA-QMDPOKHVSA-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
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Alkyldiarylamine
O-glycosyl compound
Glycosyl compound
Tertiary aliphatic/aromatic amine
Azepine
Beta-hydroxy acid
Hydroxy acid
Benzenoid
Oxane
Monosaccharide
Pyran
Secondary alcohol
Tertiary amine
Amino acid
Amino acid or derivatives
Acetal
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Secondary amine
Polyol
Organic nitrogen compound
Amine
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Alcohol
Organooxygen compound
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: HMDB0060716)

Organ

Kidney (HMDB: HMDB0060716)
Liver (HMDB: HMDB0060716)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060716)

Cellular substructure

Cytoplasm (HMDB: HMDB0060716)

Source

Endogenous

Endogenous (HMDB: HMDB0060716)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Desipramine Action Pathway (PathBank: SMP0000423)

Metabolic pathway

Desipramine Metabolism Pathway (PathBank: SMP0000626)

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	1.76 g/L	ALOGPS
logP	0.58	ALOGPS
logP	-0.83	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	3	ChemAxon
pKa (Strongest Basic)	10.02	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	131.72 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	119.3 m³·mol⁻¹	ChemAxon
Polarizability	48.99 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]+	209.662	31661259
DarkChem	[M-H]-	209.935	31661259
DeepCCS	[M-2H]-	231.545	30932474
DeepCCS	[M+Na]+	206.235	30932474
AllCCS	[M+H]+	210.3	32859911
AllCCS	[M+H-H2O]+	208.2	32859911
AllCCS	[M+NH4]+	212.2	32859911
AllCCS	[M+Na]+	212.7	32859911
AllCCS	[M-H]-	204.6	32859911
AllCCS	[M+Na-2H]-	205.6	32859911
AllCCS	[M+HCOO]-	206.9	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.	3.85 minutes	32390414
Predicted by Siyang on May 30, 2022	11.1695 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.72 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1034.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	202.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	136.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	186.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	80.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	316.1 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	350.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	770.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	801.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	420.7 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	1042.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	245.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	283.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	429.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	375.9 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	83.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Hydroxy-desipramine glucuronide	CNCCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=CC=C12	5520.9	Standard polar	33892256
2-Hydroxy-desipramine glucuronide	CNCCCN1C2=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	Standard non polar	33892256
2-Hydroxy-desipramine glucuronide	CNCCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=CC=C12	3948.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Hydroxy-desipramine glucuronide,1TMS,isomer #1	CNCCCN1C2=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	3762.3	Semi standard non polar	33892256
2-Hydroxy-desipramine glucuronide,1TMS,isomer #2	CNCCCN1C2=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	3756.4	Semi standard non polar	33892256
2-Hydroxy-desipramine glucuronide,1TMS,isomer #3	CNCCCN1C2=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	3750.1	Semi standard non polar	33892256
2-Hydroxy-desipramine glucuronide,1TMS,isomer #4	CNCCCN1C2=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	3700.4	Semi standard non polar	33892256
2-Hydroxy-desipramine glucuronide,1TMS,isomer #5	CN(CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)=CC=C21)[Si](C)(C)C	3958.1	Semi standard non polar	33892256
2-Hydroxy-desipramine glucuronide,2TMS,isomer #1	CNCCCN1C2=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	3719.9	Semi standard non polar	33892256
2-Hydroxy-desipramine glucuronide,2TMS,isomer #10	CN(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)[Si](C)(C)C	3859.8	Semi standard non polar	33892256
2-Hydroxy-desipramine glucuronide,2TMS,isomer #2	CNCCCN1C2=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	3750.2	Semi standard non polar	33892256
2-Hydroxy-desipramine glucuronide,2TMS,isomer #3	CNCCCN1C2=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	3746.0	Semi standard non polar	33892256
2-Hydroxy-desipramine glucuronide,2TMS,isomer #4	CN(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)[Si](C)(C)C	3898.4	Semi standard non polar	33892256
2-Hydroxy-desipramine glucuronide,2TMS,isomer #5	CNCCCN1C2=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	3696.7	Semi standard non polar	33892256
2-Hydroxy-desipramine glucuronide,2TMS,isomer #6	CNCCCN1C2=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	3748.2	Semi standard non polar	33892256
2-Hydroxy-desipramine glucuronide,2TMS,isomer #7	CN(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)[Si](C)(C)C	3894.2	Semi standard non polar	33892256
2-Hydroxy-desipramine glucuronide,2TMS,isomer #8	CNCCCN1C2=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	3696.3	Semi standard non polar	33892256
2-Hydroxy-desipramine glucuronide,2TMS,isomer #9	CN(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)[Si](C)(C)C	3901.7	Semi standard non polar	33892256
2-Hydroxy-desipramine glucuronide,3TMS,isomer #1	CNCCCN1C2=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	3740.5	Semi standard non polar	33892256
2-Hydroxy-desipramine glucuronide,3TMS,isomer #10	CN(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)[Si](C)(C)C	3860.9	Semi standard non polar	33892256
2-Hydroxy-desipramine glucuronide,3TMS,isomer #2	CNCCCN1C2=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	3737.0	Semi standard non polar	33892256
2-Hydroxy-desipramine glucuronide,3TMS,isomer #3	CN(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)[Si](C)(C)C	3870.5	Semi standard non polar	33892256
2-Hydroxy-desipramine glucuronide,3TMS,isomer #4	CNCCCN1C2=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	3781.2	Semi standard non polar	33892256
2-Hydroxy-desipramine glucuronide,3TMS,isomer #5	CN(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)[Si](C)(C)C	3892.1	Semi standard non polar	33892256
2-Hydroxy-desipramine glucuronide,3TMS,isomer #6	CN(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)[Si](C)(C)C	3892.8	Semi standard non polar	33892256
2-Hydroxy-desipramine glucuronide,3TMS,isomer #7	CNCCCN1C2=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	3722.5	Semi standard non polar	33892256
2-Hydroxy-desipramine glucuronide,3TMS,isomer #8	CN(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)[Si](C)(C)C	3846.5	Semi standard non polar	33892256
2-Hydroxy-desipramine glucuronide,3TMS,isomer #9	CN(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)[Si](C)(C)C	3896.3	Semi standard non polar	33892256
2-Hydroxy-desipramine glucuronide,4TMS,isomer #1	CNCCCN1C2=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	3788.8	Semi standard non polar	33892256
2-Hydroxy-desipramine glucuronide,4TMS,isomer #2	CN(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)[Si](C)(C)C	3872.2	Semi standard non polar	33892256
2-Hydroxy-desipramine glucuronide,4TMS,isomer #3	CN(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)[Si](C)(C)C	3874.2	Semi standard non polar	33892256
2-Hydroxy-desipramine glucuronide,4TMS,isomer #4	CN(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)[Si](C)(C)C	3904.4	Semi standard non polar	33892256
2-Hydroxy-desipramine glucuronide,4TMS,isomer #5	CN(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)[Si](C)(C)C	3867.4	Semi standard non polar	33892256
2-Hydroxy-desipramine glucuronide,5TMS,isomer #1	CN(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)[Si](C)(C)C	3897.4	Semi standard non polar	33892256
2-Hydroxy-desipramine glucuronide,5TMS,isomer #1	CN(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)[Si](C)(C)C	3904.2	Standard non polar	33892256
2-Hydroxy-desipramine glucuronide,5TMS,isomer #1	CN(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)[Si](C)(C)C	4229.0	Standard polar	33892256
2-Hydroxy-desipramine glucuronide,1TBDMS,isomer #1	CNCCCN1C2=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	3986.1	Semi standard non polar	33892256
2-Hydroxy-desipramine glucuronide,1TBDMS,isomer #2	CNCCCN1C2=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	3985.5	Semi standard non polar	33892256
2-Hydroxy-desipramine glucuronide,1TBDMS,isomer #3	CNCCCN1C2=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	3986.0	Semi standard non polar	33892256
2-Hydroxy-desipramine glucuronide,1TBDMS,isomer #4	CNCCCN1C2=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	3961.9	Semi standard non polar	33892256
2-Hydroxy-desipramine glucuronide,1TBDMS,isomer #5	CN(CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)=CC=C21)[Si](C)(C)C(C)(C)C	4174.2	Semi standard non polar	33892256
2-Hydroxy-desipramine glucuronide,2TBDMS,isomer #1	CNCCCN1C2=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	4128.1	Semi standard non polar	33892256
2-Hydroxy-desipramine glucuronide,2TBDMS,isomer #10	CN(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)[Si](C)(C)C(C)(C)C	4305.3	Semi standard non polar	33892256
2-Hydroxy-desipramine glucuronide,2TBDMS,isomer #2	CNCCCN1C2=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	4133.4	Semi standard non polar	33892256
2-Hydroxy-desipramine glucuronide,2TBDMS,isomer #3	CNCCCN1C2=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	4133.9	Semi standard non polar	33892256
2-Hydroxy-desipramine glucuronide,2TBDMS,isomer #4	CN(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)[Si](C)(C)C(C)(C)C	4319.1	Semi standard non polar	33892256
2-Hydroxy-desipramine glucuronide,2TBDMS,isomer #5	CNCCCN1C2=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	4099.2	Semi standard non polar	33892256
2-Hydroxy-desipramine glucuronide,2TBDMS,isomer #6	CNCCCN1C2=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	4132.0	Semi standard non polar	33892256
2-Hydroxy-desipramine glucuronide,2TBDMS,isomer #7	CN(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)[Si](C)(C)C(C)(C)C	4313.9	Semi standard non polar	33892256
2-Hydroxy-desipramine glucuronide,2TBDMS,isomer #8	CNCCCN1C2=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	4115.3	Semi standard non polar	33892256
2-Hydroxy-desipramine glucuronide,2TBDMS,isomer #9	CN(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)[Si](C)(C)C(C)(C)C	4327.6	Semi standard non polar	33892256
2-Hydroxy-desipramine glucuronide,3TBDMS,isomer #1	CNCCCN1C2=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	4257.5	Semi standard non polar	33892256
2-Hydroxy-desipramine glucuronide,3TBDMS,isomer #10	CN(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)[Si](C)(C)C(C)(C)C	4480.8	Semi standard non polar	33892256
2-Hydroxy-desipramine glucuronide,3TBDMS,isomer #2	CNCCCN1C2=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	4283.6	Semi standard non polar	33892256
2-Hydroxy-desipramine glucuronide,3TBDMS,isomer #3	CN(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)[Si](C)(C)C(C)(C)C	4483.7	Semi standard non polar	33892256
2-Hydroxy-desipramine glucuronide,3TBDMS,isomer #4	CNCCCN1C2=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	4298.9	Semi standard non polar	33892256
2-Hydroxy-desipramine glucuronide,3TBDMS,isomer #5	CN(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)[Si](C)(C)C(C)(C)C	4495.1	Semi standard non polar	33892256
2-Hydroxy-desipramine glucuronide,3TBDMS,isomer #6	CN(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)[Si](C)(C)C(C)(C)C	4494.3	Semi standard non polar	33892256
2-Hydroxy-desipramine glucuronide,3TBDMS,isomer #7	CNCCCN1C2=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	4254.8	Semi standard non polar	33892256
2-Hydroxy-desipramine glucuronide,3TBDMS,isomer #8	CN(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)[Si](C)(C)C(C)(C)C	4451.4	Semi standard non polar	33892256
2-Hydroxy-desipramine glucuronide,3TBDMS,isomer #9	CN(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)[Si](C)(C)C(C)(C)C	4492.2	Semi standard non polar	33892256

Spectra

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Name	SMPDB/PathBank	KEGG
Desipramine Action Pathway		Not Available
Desipramine 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

30778581

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71748973

PDB ID

Not Available

ChEBI ID

186264

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-desipramine glucuronide (HMDB0060716)

MOL for HMDB0060716 (2-Hydroxy-desipramine glucuronide)

3D MOL for HMDB0060716 (2-Hydroxy-desipramine glucuronide)

3D SDF for HMDB0060716 (2-Hydroxy-desipramine glucuronide)

3D-SDF for HMDB0060716 (2-Hydroxy-desipramine glucuronide)

PDB for HMDB0060716 (2-Hydroxy-desipramine glucuronide)

3D PDB for HMDB0060716 (2-Hydroxy-desipramine glucuronide)

SMILES for HMDB0060716 (2-Hydroxy-desipramine glucuronide)

INCHI for HMDB0060716 (2-Hydroxy-desipramine glucuronide)

Structure for HMDB0060716 (2-Hydroxy-desipramine glucuronide)

3D Structure for HMDB0060716 (2-Hydroxy-desipramine glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized