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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:06:11 UTC

Update Date

2021-09-14 14:59:53 UTC

HMDB ID

HMDB0060901

Secondary Accession Numbers

HMDB60901

Metabolite Identification

Common Name

Clozapine glucuronide

Description

Clozapine glucuronide is a metabolite of clozapine. Clozapine (sold as Clozaril, Gen-Clozapine in Canada, Azaleptin, Leponex, Fazaclo, Froidir; Denzapine, Zaponex in the UK; Klozapol in Poland, Clopine in Australia and New Zealand) is an atypical antipsychotic medication used in the treatment of schizophrenia, and is also used off-label in the treatment of bipolar disorder. Wyatt. R and Chew. (Wikipedia)

Structure

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


  Mrv0541 07091309062D          

 35 39  0  0  0  0            999 V2000
    5.6480   -3.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237    0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401    1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517    1.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    1.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7548   -1.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4673   -2.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3968   -0.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1094   -1.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884    0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470    1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604    1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181    3.7578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8037    4.1703    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5181    2.9328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0892    3.7578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2162   -0.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    2.5203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3747    4.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    0.6078    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3912   -0.1120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2900   -2.3419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -0.8553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2326    4.1703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2326    2.5203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3747    4.9953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892    2.9328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 13  6  1  0  0  0  0
 13 12  2  0  0  0  0
 14  4  2  0  0  0  0
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 35 23  1  0  0  0  0
M  END

HMDB0060901
     RDKit          3D
Clozapine glucuronide
 62 66  0  0  0  0  0  0  0  0999 V2000
    5.7426    0.0562    2.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6281    0.8300    0.9608 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4963    0.0421   -0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2922    0.3402   -1.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1188    0.6422   -0.2798 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8528    0.2887   -0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3946    0.9984   -1.7931 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1301    0.8356   -2.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1064    1.4439   -3.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0501    1.3785   -4.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9797    2.1810   -6.0547 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846    0.7177   -4.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1839    0.0982   -2.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0272    0.1933   -2.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1729   -0.5049   -0.8386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4369   -0.5022   -0.2427 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4040   -0.8632    1.1206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6559   -0.8894    1.6855 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5616   -0.2248    3.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042    0.2558    3.4893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7116   -0.1240    3.7783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7828   -0.3188    0.9316 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4738   -1.3519    0.2859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4820    0.7519   -0.0635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0127    1.9921    0.3065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9796    0.9211   -0.0565 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.1272   -1.2230   -0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6195   -2.3357    0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2446   -3.1286    1.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7725    0.2356    2.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0344    0.3774    2.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5859   -1.0007    1.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1983   -1.2088   -0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8869   -1.9695    1.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0921    0.8031    4.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    0.1196    1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7265    2.4132   -0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6680   -2.5447    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286   -4.0045    1.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8098    2.6377    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
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 35 61  1  0
 35 62  1  0
M  END


  Mrv0541 07091309062D          

 35 39  0  0  0  0            999 V2000
    5.6480   -3.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237    0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401    1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517    1.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    1.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7548   -1.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4673   -2.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3968   -0.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5181    3.7578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.5181    2.9328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.2162   -0.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3747    4.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    0.6078    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3912   -0.1120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2900   -2.3419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -0.8553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    1.6953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0892    2.9328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0060901

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCN(CC1)C1=NC2=C(C=CC(Cl)=C2)N([C@H]2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)C(O)=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C24H27ClN4O6/c1-27-8-10-28(11-9-27)22-14-4-2-3-5-16(14)29(17-7-6-13(25)12-15(17)26-22)23-20(32)18(30)19(31)21(35-23)24(33)34/h2-7,12,18-21,23,30-32H,8-11H2,1H3,(H,33,34)/t18-,19-,20+,21-,23+/m1/s1

> <INCHI_KEY>
YWWIDMPXCSUNRD-VZWAGXQNSA-N

> <FORMULA>
C24H27ClN4O6

> <MOLECULAR_WEIGHT>
502.947

> <EXACT_MASS>
502.161912323

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
51.02778748944908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S,6S)-6-[6-chloro-10-(4-methylpiperazin-1-yl)-2,9-diazatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
-1.2022870904408016

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.466518223467741

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9081555850041605

> <JCHEM_PKA_STRONGEST_BASIC>
7.335601443467825

> <JCHEM_POLAR_SURFACE_AREA>
129.3

> <JCHEM_REFRACTIVITY>
129.78269999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5S,6S)-6-[6-chloro-10-(4-methylpiperazin-1-yl)-2,9-diazatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060901
     RDKit          3D
Clozapine glucuronide
 62 66  0  0  0  0  0  0  0  0999 V2000
    5.7426    0.0562    2.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6281    0.8300    0.9608 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4963    0.0421   -0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2922    0.3402   -1.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1188    0.6422   -0.2798 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8528    0.2887   -0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3946    0.9984   -1.7931 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1301    0.8356   -2.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1064    1.4439   -3.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0501    1.3785   -4.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9797    2.1810   -6.0547 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846    0.7177   -4.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1839    0.0982   -2.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0272    0.1933   -2.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1729   -0.5049   -0.8386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4369   -0.5022   -0.2427 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4040   -0.8632    1.1206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6559   -0.8894    1.6855 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5616   -0.2248    3.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042    0.2558    3.4893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7116   -0.1240    3.7783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7828   -0.3188    0.9316 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4738   -1.3519    0.2859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4820    0.7519   -0.0635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0127    1.9921    0.3065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9796    0.9211   -0.0565 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4541    1.8665   -0.8415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1272   -1.2230   -0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6195   -2.3357    0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2446   -3.1286    1.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5898   -2.7498    1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0750   -1.6301    0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123   -0.8521   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2295    1.3088    0.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    1.8745    1.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7725    0.2356    2.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0344    0.3774    2.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5859   -1.0007    1.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4256   -1.0284    0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3866    0.1760   -0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0529   -0.5311   -1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4642    1.2490   -1.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0014    1.9559   -4.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0496    0.6850   -4.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0136   -0.4246   -2.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1983   -1.2088   -0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8869   -1.9695    1.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0921    0.8031    4.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    0.1196    1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1104   -1.8097    0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8023    0.4382   -1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1217    2.5295   -0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7757    1.3377    0.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7265    2.4132   -0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6680   -2.5447    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286   -4.0045    1.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -3.3573    1.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1142   -1.3387    0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5323    2.1976    0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9926    0.7119    1.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7214    2.3209    2.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8098    2.6377    0.2995 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
  5 34  1  0
 34 35  1  0
 35  2  1  0
 33  6  1  0
 14  8  1  0
 26 16  1  0
 33 28  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  9 43  1  0
 12 44  1  0
 13 45  1  0
 16 46  1  6
 18 47  1  1
 21 48  1  0
 22 49  1  1
 23 50  1  0
 24 51  1  6
 25 52  1  0
 26 53  1  1
 27 54  1  0
 29 55  1  0
 30 56  1  0
 31 57  1  0
 32 58  1  0
 34 59  1  0
 34 60  1  0
 35 61  1  0
 35 62  1  0
M  END

HEADER    PROTEIN                                 09-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-13         0                                  
HETATM    1  C   UNK     0      10.543  -5.759   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.431   1.589   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.088   3.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.302   0.541   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.617   3.544   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.112   3.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.584   3.544   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.742  -3.099   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.339  -4.257   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.074  -1.712   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.671  -2.869   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.898   0.541   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.770   1.589   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.830   0.995   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.370   0.995   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.488   2.496   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.713   2.496   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.434   7.015   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.100   7.785   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.434   5.475   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.767   7.015   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.870  -0.209   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.100   4.705   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.433   7.785   0.000  0.00  0.00           C+0
HETATM   25 Cl   UNK     0       1.298   1.135   0.000  0.00  0.00          Cl+0
HETATM   26  N   UNK     0       6.330  -0.209   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       9.875  -4.372   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       8.538  -1.597   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       7.100   3.165   0.000  0.00  0.00           N+0
HETATM   30  O   UNK     0       9.768   7.785   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       7.100   9.325   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       9.768   4.705   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       3.099   7.015   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.433   9.325   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       5.767   5.475   0.000  0.00  0.00           O+0
CONECT    1   27                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2   14                                                       
CONECT    5    3   16                                                       
CONECT    6    7   13                                                       
CONECT    7    6   17                                                       
CONECT    8   10   27                                                       
CONECT    9   11   27                                                       
CONECT   10    8   28                                                       
CONECT   11    9   28                                                       
CONECT   12   13   15                                                       
CONECT   13    6   12   25                                                  
CONECT   14    4   16   22                                                  
CONECT   15   12   17   26                                                  
CONECT   16    5   14   29                                                  
CONECT   17    7   15   29                                                  
CONECT   18   19   20   30                                                  
CONECT   19   18   21   31                                                  
CONECT   20   18   23   32                                                  
CONECT   21   19   24   35                                                  
CONECT   22   14   26   28                                                  
CONECT   23   20   29   35                                                  
CONECT   24   21   33   34                                                  
CONECT   25   13                                                            
CONECT   26   15   22                                                       
CONECT   27    1    8    9                                                  
CONECT   28   10   11   22                                                  
CONECT   29   16   17   23                                                  
CONECT   30   18                                                            
CONECT   31   19                                                            
CONECT   32   20                                                            
CONECT   33   24                                                            
CONECT   34   24                                                            
CONECT   35   21   23                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

COMPND    HMDB0060901
HETATM    1  C1  UNL     1       5.743   0.056   2.161  1.00  0.00           C  
HETATM    2  N1  UNL     1       5.628   0.830   0.961  1.00  0.00           N  
HETATM    3  C2  UNL     1       5.496   0.042  -0.222  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.292   0.340  -1.044  1.00  0.00           C  
HETATM    5  N2  UNL     1       3.119   0.642  -0.280  1.00  0.00           N  
HETATM    6  C4  UNL     1       1.853   0.289  -0.782  1.00  0.00           C  
HETATM    7  N3  UNL     1       1.395   0.998  -1.793  1.00  0.00           N  
HETATM    8  C5  UNL     1       0.130   0.836  -2.481  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.106   1.444  -3.722  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.050   1.378  -4.497  1.00  0.00           C  
HETATM   11 CL1  UNL     1      -0.980   2.181  -6.055  1.00  0.00          CL  
HETATM   12  C8  UNL     1      -2.185   0.718  -4.058  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.184   0.098  -2.812  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.027   0.193  -2.098  1.00  0.00           C  
HETATM   15  N4  UNL     1      -1.173  -0.505  -0.839  1.00  0.00           N  
HETATM   16  C11 UNL     1      -2.437  -0.502  -0.243  1.00  0.00           C  
HETATM   17  O1  UNL     1      -2.404  -0.863   1.121  1.00  0.00           O  
HETATM   18  C12 UNL     1      -3.656  -0.889   1.686  1.00  0.00           C  
HETATM   19  C13 UNL     1      -3.562  -0.225   3.011  1.00  0.00           C  
HETATM   20  O2  UNL     1      -2.504   0.256   3.489  1.00  0.00           O  
HETATM   21  O3  UNL     1      -4.712  -0.124   3.778  1.00  0.00           O  
HETATM   22  C14 UNL     1      -4.783  -0.319   0.932  1.00  0.00           C  
HETATM   23  O4  UNL     1      -5.474  -1.352   0.286  1.00  0.00           O  
HETATM   24  C15 UNL     1      -4.482   0.752  -0.063  1.00  0.00           C  
HETATM   25  O5  UNL     1      -5.013   1.992   0.307  1.00  0.00           O  
HETATM   26  C16 UNL     1      -2.980   0.921  -0.056  1.00  0.00           C  
HETATM   27  O6  UNL     1      -2.454   1.866  -0.841  1.00  0.00           O  
HETATM   28  C17 UNL     1      -0.127  -1.223  -0.139  1.00  0.00           C  
HETATM   29  C18 UNL     1      -0.619  -2.336   0.502  1.00  0.00           C  
HETATM   30  C19 UNL     1       0.245  -3.129   1.227  1.00  0.00           C  
HETATM   31  C20 UNL     1       1.590  -2.750   1.267  1.00  0.00           C  
HETATM   32  C21 UNL     1       2.075  -1.630   0.618  1.00  0.00           C  
HETATM   33  C22 UNL     1       1.212  -0.852  -0.097  1.00  0.00           C  
HETATM   34  C23 UNL     1       3.230   1.309   0.986  1.00  0.00           C  
HETATM   35  C24 UNL     1       4.636   1.874   1.071  1.00  0.00           C  
HETATM   36  H1  UNL     1       6.773   0.236   2.563  1.00  0.00           H  
HETATM   37  H2  UNL     1       5.034   0.377   2.963  1.00  0.00           H  
HETATM   38  H3  UNL     1       5.586  -1.001   1.910  1.00  0.00           H  
HETATM   39  H4  UNL     1       5.426  -1.028   0.104  1.00  0.00           H  
HETATM   40  H5  UNL     1       6.387   0.176  -0.892  1.00  0.00           H  
HETATM   41  H6  UNL     1       4.053  -0.531  -1.727  1.00  0.00           H  
HETATM   42  H7  UNL     1       4.464   1.249  -1.698  1.00  0.00           H  
HETATM   43  H8  UNL     1       1.001   1.956  -4.049  1.00  0.00           H  
HETATM   44  H9  UNL     1      -3.050   0.685  -4.669  1.00  0.00           H  
HETATM   45  H10 UNL     1      -3.014  -0.425  -2.394  1.00  0.00           H  
HETATM   46  H11 UNL     1      -3.198  -1.209  -0.612  1.00  0.00           H  
HETATM   47  H12 UNL     1      -3.887  -1.970   1.926  1.00  0.00           H  
HETATM   48  H13 UNL     1      -5.092   0.803   4.018  1.00  0.00           H  
HETATM   49  H14 UNL     1      -5.546   0.120   1.642  1.00  0.00           H  
HETATM   50  H15 UNL     1      -6.110  -1.810   0.892  1.00  0.00           H  
HETATM   51  H16 UNL     1      -4.802   0.438  -1.056  1.00  0.00           H  
HETATM   52  H17 UNL     1      -5.122   2.530  -0.518  1.00  0.00           H  
HETATM   53  H18 UNL     1      -2.776   1.338   0.980  1.00  0.00           H  
HETATM   54  H19 UNL     1      -1.726   2.413  -0.493  1.00  0.00           H  
HETATM   55  H20 UNL     1      -1.668  -2.545   0.369  1.00  0.00           H  
HETATM   56  H21 UNL     1      -0.129  -4.005   1.736  1.00  0.00           H  
HETATM   57  H22 UNL     1       2.281  -3.357   1.830  1.00  0.00           H  
HETATM   58  H23 UNL     1       3.114  -1.339   0.648  1.00  0.00           H  
HETATM   59  H24 UNL     1       2.532   2.198   0.991  1.00  0.00           H  
HETATM   60  H25 UNL     1       2.993   0.712   1.866  1.00  0.00           H  
HETATM   61  H26 UNL     1       4.721   2.321   2.091  1.00  0.00           H  
HETATM   62  H27 UNL     1       4.810   2.638   0.300  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3   35
CONECT    3    4   39   40
CONECT    4    5   41   42
CONECT    5    6   34
CONECT    6    7    7   33
CONECT    7    8
CONECT    8    9    9   14
CONECT    9   10   43
CONECT   10   11   12   12
CONECT   12   13   44
CONECT   13   14   14   45
CONECT   14   15
CONECT   15   16   28
CONECT   16   17   26   46
CONECT   17   18
CONECT   18   19   22   47
CONECT   19   20   20   21
CONECT   21   48
CONECT   22   23   24   49
CONECT   23   50
CONECT   24   25   26   51
CONECT   25   52
CONECT   26   27   53
CONECT   27   54
CONECT   28   29   29   33
CONECT   29   30   55
CONECT   30   31   31   56
CONECT   31   32   57
CONECT   32   33   33   58
CONECT   34   35   59   60
CONECT   35   61   62
END

HMDB0060901
     RDKit          3D
Clozapine glucuronide
 62 66  0  0  0  0  0  0  0  0999 V2000
    5.7426    0.0562    2.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6281    0.8300    0.9608 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4963    0.0421   -0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2922    0.3402   -1.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1188    0.6422   -0.2798 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8528    0.2887   -0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3946    0.9984   -1.7931 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1301    0.8356   -2.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1064    1.4439   -3.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0501    1.3785   -4.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9797    2.1810   -6.0547 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846    0.7177   -4.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1839    0.0982   -2.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0272    0.1933   -2.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1729   -0.5049   -0.8386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4369   -0.5022   -0.2427 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4040   -0.8632    1.1206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6559   -0.8894    1.6855 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5616   -0.2248    3.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042    0.2558    3.4893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7116   -0.1240    3.7783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7828   -0.3188    0.9316 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4738   -1.3519    0.2859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4820    0.7519   -0.0635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0127    1.9921    0.3065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9796    0.9211   -0.0565 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4541    1.8665   -0.8415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1272   -1.2230   -0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6195   -2.3357    0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2446   -3.1286    1.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5898   -2.7498    1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0750   -1.6301    0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123   -0.8521   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2295    1.3088    0.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    1.8745    1.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7725    0.2356    2.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0344    0.3774    2.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5859   -1.0007    1.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4256   -1.0284    0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3866    0.1760   -0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0529   -0.5311   -1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4642    1.2490   -1.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0014    1.9559   -4.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0496    0.6850   -4.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0136   -0.4246   -2.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1983   -1.2088   -0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8869   -1.9695    1.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0921    0.8031    4.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    0.1196    1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1104   -1.8097    0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8023    0.4382   -1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1217    2.5295   -0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7757    1.3377    0.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7265    2.4132   -0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6680   -2.5447    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286   -4.0045    1.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -3.3573    1.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1142   -1.3387    0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5323    2.1976    0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9926    0.7119    1.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7214    2.3209    2.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8098    2.6377    0.2995 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
  5 34  1  0
 34 35  1  0
 35  2  1  0
 33  6  1  0
 14  8  1  0
 26 16  1  0
 33 28  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  9 43  1  0
 12 44  1  0
 13 45  1  0
 16 46  1  6
 18 47  1  1
 21 48  1  0
 22 49  1  1
 23 50  1  0
 24 51  1  6
 25 52  1  0
 26 53  1  1
 27 54  1  0
 29 55  1  0
 30 56  1  0
 31 57  1  0
 32 58  1  0
 34 59  1  0
 34 60  1  0
 35 61  1  0
 35 62  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4(4-Chlorophenyl)-1-(4-(4-fluorophenyl)-4-oxobutyl)-1,2,3,6-tetrahydropyridine	HMDB
4(4-Chlorophenyl)-1-(4-(4-fluorophenyl)-4-oxobutyl)-1,2,3,6-tetrahydropyridine hydrochloride	HMDB
4-(4-Chlorophenyl)-1-(4-(4--fluorophenyl)-4-oxobutyl)-1,2,3,6-tetrahydropyridine	HMDB

Chemical Formula

C₂₄H₂₇ClN₄O₆

Average Molecular Weight

502.947

Monoisotopic Molecular Weight

502.161912323

IUPAC Name

(2R,3R,4R,5S,6S)-6-[6-chloro-10-(4-methylpiperazin-1-yl)-2,9-diazatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2R,3R,4R,5S,6S)-6-[6-chloro-10-(4-methylpiperazin-1-yl)-2,9-diazatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CN1CCN(CC1)C1=NC2=C(C=CC(Cl)=C2)N([C@H]2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)C(O)=O)C2=CC=CC=C12

InChI Identifier

InChI=1S/C24H27ClN4O6/c1-27-8-10-28(11-9-27)22-14-4-2-3-5-16(14)29(17-7-6-13(25)12-15(17)26-22)23-20(32)18(30)19(31)21(35-23)24(33)34/h2-7,12,18-21,23,30-32H,8-11H2,1H3,(H,33,34)/t18-,19-,20+,21-,23+/m1/s1

InChI Key

YWWIDMPXCSUNRD-VZWAGXQNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzodiazepines. Dibenzodiazepines are compounds containing a dibenzodiazepine moiety, which consists of two benzene connected by diazepine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodiazepines

Sub Class

Dibenzodiazepines

Direct Parent

Dibenzodiazepines

Alternative Parents

Substituents

Dibenzodiazepine
N-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Alkyldiarylamine
N-glycosyl compound
Glycosyl compound
1,4-benzodiazepine
N-alkylpiperazine
N-methylpiperazine
Beta-hydroxy acid
Hydroxy acid
Aryl halide
Imidolactam
Monosaccharide
1,4-diazinane
Benzenoid
Oxane
Piperazine
Pyran
Aryl chloride
Secondary alcohol
Tertiary amine
Tertiary aliphatic amine
Amino acid
Amino acid or derivatives
Amidine
Carboxylic acid amidine
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic nitrogen compound
Amine
Organic oxygen compound
Organopnictogen compound
Organic oxide
Carbonyl group
Organooxygen compound
Alcohol
Organonitrogen compound
Organochloride
Organohalogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Kidney (HMDB: HMDB0060901)
Liver (HMDB: HMDB0060901)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060901)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060901)

Cellular substructure

Cytoplasm (HMDB: HMDB0060901)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.56 g/L	ALOGPS
logP	1.12	ALOGPS
logP	-1.2	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	2.91	ChemAxon
pKa (Strongest Basic)	7.34	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	129.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	129.78 m³·mol⁻¹	ChemAxon
Polarizability	51.03 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	238.839	30932474
DeepCCS	[M+Na]+	213.028	30932474
AllCCS	[M+H]+	213.7	32859911
AllCCS	[M+H-H2O]+	212.0	32859911
AllCCS	[M+NH4]+	215.4	32859911
AllCCS	[M+Na]+	215.8	32859911
AllCCS	[M-H]-	206.5	32859911
AllCCS	[M+Na-2H]-	207.2	32859911
AllCCS	[M+HCOO]-	208.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Clozapine glucuronide	CN1CCN(CC1)C1=NC2=C(C=CC(Cl)=C2)N([C@H]2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)C(O)=O)C2=CC=CC=C12	5116.4	Standard polar	33892256
Clozapine glucuronide	CN1CCN(CC1)C1=NC2=C(C=CC(Cl)=C2)N([C@H]2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)C(O)=O)C2=CC=CC=C12	3736.2	Standard non polar	33892256
Clozapine glucuronide	CN1CCN(CC1)C1=NC2=C(C=CC(Cl)=C2)N([C@H]2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)C(O)=O)C2=CC=CC=C12	4297.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Clozapine glucuronide,1TMS,isomer #1	CN1CCN(C2=NC3=CC(Cl)=CC=C3N([C@H]3O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]3O)C3=CC=CC=C23)CC1	4003.3	Semi standard non polar	33892256
Clozapine glucuronide,1TMS,isomer #2	CN1CCN(C2=NC3=CC(Cl)=CC=C3N([C@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]3O)C3=CC=CC=C23)CC1	4019.5	Semi standard non polar	33892256
Clozapine glucuronide,1TMS,isomer #3	CN1CCN(C2=NC3=CC(Cl)=CC=C3N([C@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O[Si](C)(C)C)C3=CC=CC=C23)CC1	4008.9	Semi standard non polar	33892256
Clozapine glucuronide,1TMS,isomer #4	CN1CCN(C2=NC3=CC(Cl)=CC=C3N([C@H]3O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]3O)C3=CC=CC=C23)CC1	3971.2	Semi standard non polar	33892256
Clozapine glucuronide,2TMS,isomer #1	CN1CCN(C2=NC3=CC(Cl)=CC=C3N([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)C3=CC=CC=C23)CC1	3932.1	Semi standard non polar	33892256
Clozapine glucuronide,2TMS,isomer #2	CN1CCN(C2=NC3=CC(Cl)=CC=C3N([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)C3=CC=CC=C23)CC1	3967.0	Semi standard non polar	33892256
Clozapine glucuronide,2TMS,isomer #3	CN1CCN(C2=NC3=CC(Cl)=CC=C3N([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)C3=CC=CC=C23)CC1	3964.4	Semi standard non polar	33892256
Clozapine glucuronide,2TMS,isomer #4	CN1CCN(C2=NC3=CC(Cl)=CC=C3N([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)C3=CC=CC=C23)CC1	3938.1	Semi standard non polar	33892256
Clozapine glucuronide,2TMS,isomer #5	CN1CCN(C2=NC3=CC(Cl)=CC=C3N([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)C3=CC=CC=C23)CC1	3968.0	Semi standard non polar	33892256
Clozapine glucuronide,2TMS,isomer #6	CN1CCN(C2=NC3=CC(Cl)=CC=C3N([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)C3=CC=CC=C23)CC1	3923.6	Semi standard non polar	33892256
Clozapine glucuronide,3TMS,isomer #1	CN1CCN(C2=NC3=CC(Cl)=CC=C3N([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)C3=CC=CC=C23)CC1	3926.1	Semi standard non polar	33892256
Clozapine glucuronide,3TMS,isomer #2	CN1CCN(C2=NC3=CC(Cl)=CC=C3N([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)C3=CC=CC=C23)CC1	3923.1	Semi standard non polar	33892256
Clozapine glucuronide,3TMS,isomer #3	CN1CCN(C2=NC3=CC(Cl)=CC=C3N([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)C3=CC=CC=C23)CC1	3967.7	Semi standard non polar	33892256
Clozapine glucuronide,3TMS,isomer #4	CN1CCN(C2=NC3=CC(Cl)=CC=C3N([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)C3=CC=CC=C23)CC1	3914.9	Semi standard non polar	33892256
Clozapine glucuronide,4TMS,isomer #1	CN1CCN(C2=NC3=CC(Cl)=CC=C3N([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)C3=CC=CC=C23)CC1	3934.2	Semi standard non polar	33892256
Clozapine glucuronide,1TBDMS,isomer #1	CN1CCN(C2=NC3=CC(Cl)=CC=C3N([C@H]3O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]3O)C3=CC=CC=C23)CC1	4168.6	Semi standard non polar	33892256
Clozapine glucuronide,1TBDMS,isomer #2	CN1CCN(C2=NC3=CC(Cl)=CC=C3N([C@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O)C3=CC=CC=C23)CC1	4185.6	Semi standard non polar	33892256
Clozapine glucuronide,1TBDMS,isomer #3	CN1CCN(C2=NC3=CC(Cl)=CC=C3N([C@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O[Si](C)(C)C(C)(C)C)C3=CC=CC=C23)CC1	4173.8	Semi standard non polar	33892256
Clozapine glucuronide,1TBDMS,isomer #4	CN1CCN(C2=NC3=CC(Cl)=CC=C3N([C@H]3O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]3O)C3=CC=CC=C23)CC1	4164.3	Semi standard non polar	33892256
Clozapine glucuronide,2TBDMS,isomer #1	CN1CCN(C2=NC3=CC(Cl)=CC=C3N([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)C3=CC=CC=C23)CC1	4239.4	Semi standard non polar	33892256
Clozapine glucuronide,2TBDMS,isomer #2	CN1CCN(C2=NC3=CC(Cl)=CC=C3N([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)C3=CC=CC=C23)CC1	4260.1	Semi standard non polar	33892256
Clozapine glucuronide,2TBDMS,isomer #3	CN1CCN(C2=NC3=CC(Cl)=CC=C3N([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)C3=CC=CC=C23)CC1	4251.0	Semi standard non polar	33892256
Clozapine glucuronide,2TBDMS,isomer #4	CN1CCN(C2=NC3=CC(Cl)=CC=C3N([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)C3=CC=CC=C23)CC1	4242.7	Semi standard non polar	33892256
Clozapine glucuronide,2TBDMS,isomer #5	CN1CCN(C2=NC3=CC(Cl)=CC=C3N([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)C3=CC=CC=C23)CC1	4254.1	Semi standard non polar	33892256
Clozapine glucuronide,2TBDMS,isomer #6	CN1CCN(C2=NC3=CC(Cl)=CC=C3N([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)C3=CC=CC=C23)CC1	4237.3	Semi standard non polar	33892256
Clozapine glucuronide,3TBDMS,isomer #1	CN1CCN(C2=NC3=CC(Cl)=CC=C3N([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)C3=CC=CC=C23)CC1	4344.9	Semi standard non polar	33892256
Clozapine glucuronide,3TBDMS,isomer #2	CN1CCN(C2=NC3=CC(Cl)=CC=C3N([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)C3=CC=CC=C23)CC1	4337.4	Semi standard non polar	33892256
Clozapine glucuronide,3TBDMS,isomer #3	CN1CCN(C2=NC3=CC(Cl)=CC=C3N([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)C3=CC=CC=C23)CC1	4376.9	Semi standard non polar	33892256
Clozapine glucuronide,3TBDMS,isomer #4	CN1CCN(C2=NC3=CC(Cl)=CC=C3N([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)C3=CC=CC=C23)CC1	4339.4	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 - Clozapine glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-9007400000-3fffd28afaba2c0b6622	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clozapine glucuronide GC-MS (2 TMS) - 70eV, Positive	splash10-003r-9406056000-46e11934c02e232f6951	2017-10-06	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 - Clozapine glucuronide 10V, Positive-QTOF	splash10-0f79-0002970000-c24223d4da8e082ee1f5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clozapine glucuronide 20V, Positive-QTOF	splash10-002r-7207910000-c340c2dc5c205f11ef8a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clozapine glucuronide 40V, Positive-QTOF	splash10-056r-1049100000-0108f71fb5bb73f6598d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clozapine glucuronide 10V, Negative-QTOF	splash10-0udi-0105790000-24032d67472d4f026db4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clozapine glucuronide 20V, Negative-QTOF	splash10-00mt-0009100000-8f12f643cd8f30000a17	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clozapine glucuronide 40V, Negative-QTOF	splash10-056r-8429000000-d2e9d61785df0ee41385	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clozapine glucuronide 10V, Negative-QTOF	splash10-0udi-0002090000-6d43836d87a5d53f2082	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clozapine glucuronide 20V, Negative-QTOF	splash10-00or-1009000000-5cc0ad82ad74567f67a9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clozapine glucuronide 40V, Negative-QTOF	splash10-004r-4029300000-4a20781c329706bbf884	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clozapine glucuronide 10V, Positive-QTOF	splash10-004i-0209330000-59e1dba24becca330d0c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clozapine glucuronide 20V, Positive-QTOF	splash10-004i-0009000000-e33d3318ffd9d0bbb6a7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clozapine glucuronide 40V, Positive-QTOF	splash10-004i-0179100000-05628b813c56def5c4c2	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹³C 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

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30778608

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

171187

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Clozapine glucuronide (HMDB0060901)

MOL for HMDB0060901 (Clozapine glucuronide)

3D MOL for HMDB0060901 (Clozapine glucuronide)

3D SDF for HMDB0060901 (Clozapine glucuronide)

3D-SDF for HMDB0060901 (Clozapine glucuronide)

PDB for HMDB0060901 (Clozapine glucuronide)

3D PDB for HMDB0060901 (Clozapine glucuronide)

SMILES for HMDB0060901 (Clozapine glucuronide)

INCHI for HMDB0060901 (Clozapine glucuronide)

Structure for HMDB0060901 (Clozapine glucuronide)

3D Structure for HMDB0060901 (Clozapine glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra