Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:15:51 UTC

Update Date

2021-09-14 14:59:45 UTC

HMDB ID

HMDB0061059

Secondary Accession Numbers

HMDB61059

Metabolite Identification

Common Name

triazolopyridinone epoxide

Description

triazolopyridinone epoxide is a metabolite of trazodone. Trazodone (also sold under the brand names Desyrel, Oleptro, Beneficat, Deprax, Desirel, Molipaxin, Thombran, Trazorel, Trialodine, Trittico, and Mesyrel) is an antidepressant of the serotonin antagonist and reuptake inhibitor (SARI) class. It is a phenylpiperazine compound. Trazodone also has anxiolytic and hypnotic effects. Trazodone has considerably fewer prominent anticholinergic and sexual side effects than most of the tricyclic antidepressants (TCAs). (Wikipedia)

Structure

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

  Mrv0541 07091309152D          

 27 31  0  0  0  0            999 V2000
   -1.2993   -5.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5445   -1.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6224   -6.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2293   -5.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292    1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2024   -1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6145   -0.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8071    1.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0193   -2.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4045   -2.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0893   -3.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3345   -3.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1945   -5.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1245   -5.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4824   -4.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9796    0.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079    0.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859    0.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169    0.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014   -6.4618    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0838   -0.2839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724   -2.2304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124   -3.8745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3355    1.0271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3614    0.1144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9528    1.5267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3300    0.1402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 14  3  1  0  0  0  0
 14 13  2  0  0  0  0
 15  4  2  0  0  0  0
 15 13  1  0  0  0  0
 16  5  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 20 14  1  0  0  0  0
 21 18  2  0  0  0  0
 22  6  1  0  0  0  0
 22  9  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  1  0  0  0  0
 23 12  1  0  0  0  0
 23 15  1  0  0  0  0
 24  8  1  0  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25  7  1  0  0  0  0
 25 19  1  0  0  0  0
 25 21  1  0  0  0  0
 26 19  2  0  0  0  0
 27 16  1  0  0  0  0
 27 17  1  0  0  0  0
M  END

HMDB0061059
     RDKit          3D
triazolopyridinone epoxide
 49 53  0  0  0  0  0  0  0  0999 V2000
   -4.2148   -1.2740    2.0229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4529   -0.7856    0.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7992   -0.9178   -0.2791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5819   -1.7420   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3485   -0.9288   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1652   -1.8557   -0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0960   -1.3056   -0.0581 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6070   -0.3722   -0.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960   -0.7458   -1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7039   -0.3632    0.0860 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546    0.4687    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3958    1.1089   -0.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5394    1.9160   -0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1802    2.1013    0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6457    1.4635    1.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4521    1.6926    2.9392 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5255    0.6718    1.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0889   -0.8594    1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306   -1.3983    1.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3753   -0.2436   -1.2463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4619    0.3591   -0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5150    0.0449    0.6115 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3547    0.8125    1.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0231    1.8628    0.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8580    2.2316   -0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1803    2.0797   -1.6089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6717    0.9849   -1.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6753   -2.6182    0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5113   -2.1123   -1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4223   -0.4674    0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3097   -0.1081   -0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2221   -2.2475   -1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889   -2.7618    0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5891    0.6392   -0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0897   -0.5053   -1.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1230   -1.8826   -1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5113   -0.3244   -2.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9281    0.9997   -1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9289    2.3998   -1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0632    2.7151    0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1142    0.1698    2.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101   -1.5866    1.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    0.0244    2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0673   -0.9001    1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7178   -2.4821    1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4242    0.5174    2.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6755    2.3707    1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9074    2.9667   -0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5312    0.1876   -1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 10 18  1  0
 18 19  1  0
  3 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 22  2  1  0
 27 25  1  0
 19  7  1  0
 27 21  1  0
 17 11  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 27 49  1  0
M  END

  Mrv0541 07091309152D          

 27 31  0  0  0  0            999 V2000
   -1.2993   -5.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5445   -1.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6224   -6.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2293   -5.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292    1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2024   -1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6145   -0.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8071    1.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0193   -2.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4045   -2.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0893   -3.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3345   -3.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1945   -5.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1245   -5.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4824   -4.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9796    0.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079    0.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859    0.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169    0.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014   -6.4618    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0838   -0.2839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724   -2.2304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124   -3.8745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3355    1.0271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3614    0.1144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9528    1.5267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3300    0.1402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 14  3  1  0  0  0  0
 14 13  2  0  0  0  0
 15  4  2  0  0  0  0
 15 13  1  0  0  0  0
 16  5  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 20 14  1  0  0  0  0
 21 18  2  0  0  0  0
 22  6  1  0  0  0  0
 22  9  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  1  0  0  0  0
 23 12  1  0  0  0  0
 23 15  1  0  0  0  0
 24  8  1  0  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25  7  1  0  0  0  0
 25 19  1  0  0  0  0
 25 21  1  0  0  0  0
 26 19  2  0  0  0  0
 27 16  1  0  0  0  0
 27 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061059

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=CC(=CC=C1)N1CCN(CCCN2N=C3C4OC4C=CN3C2=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22ClN5O2/c20-14-3-1-4-15(13-14)23-11-9-22(10-12-23)6-2-7-25-19(26)24-8-5-16-17(27-16)18(24)21-25/h1,3-5,8,13,16-17H,2,6-7,9-12H2

> <INCHI_KEY>
QFERKVDPWYTEPE-UHFFFAOYSA-N

> <FORMULA>
C19H22ClN5O2

> <MOLECULAR_WEIGHT>
387.863

> <EXACT_MASS>
387.14620268

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.02614188844888

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-3-oxa-7,9,10-triazatricyclo[5.3.0.0²,⁴]deca-1(10),5-dien-8-one

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
2.363574618999998

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.223877430088912

> <JCHEM_PKA_STRONGEST_BASIC>
7.088043995419251

> <JCHEM_POLAR_SURFACE_AREA>
54.92

> <JCHEM_REFRACTIVITY>
103.9759

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-3-oxa-7,9,10-triazatricyclo[5.3.0.0²,⁴]deca-1(10),5-dien-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061059
     RDKit          3D
triazolopyridinone epoxide
 49 53  0  0  0  0  0  0  0  0999 V2000
   -4.2148   -1.2740    2.0229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4529   -0.7856    0.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7992   -0.9178   -0.2791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5819   -1.7420   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3485   -0.9288   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1652   -1.8557   -0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0960   -1.3056   -0.0581 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6070   -0.3722   -0.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960   -0.7458   -1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7039   -0.3632    0.0860 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546    0.4687    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3958    1.1089   -0.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5394    1.9160   -0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1802    2.1013    0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6457    1.4635    1.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4521    1.6926    2.9392 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5255    0.6718    1.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0889   -0.8594    1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306   -1.3983    1.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3753   -0.2436   -1.2463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4619    0.3591   -0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5150    0.0449    0.6115 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3547    0.8125    1.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0231    1.8628    0.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8580    2.2316   -0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1803    2.0797   -1.6089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6717    0.9849   -1.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6753   -2.6182    0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5113   -2.1123   -1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4223   -0.4674    0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3097   -0.1081   -0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2221   -2.2475   -1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889   -2.7618    0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5891    0.6392   -0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0897   -0.5053   -1.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1230   -1.8826   -1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5113   -0.3244   -2.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9281    0.9997   -1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9289    2.3998   -1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0632    2.7151    0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1142    0.1698    2.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101   -1.5866    1.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    0.0244    2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0673   -0.9001    1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7178   -2.4821    1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4242    0.5174    2.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6755    2.3707    1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9074    2.9667   -0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5312    0.1876   -1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 10 18  1  0
 18 19  1  0
  3 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 22  2  1  0
 27 25  1  0
 19  7  1  0
 27 21  1  0
 17 11  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 27 49  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      -2.425 -10.955   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.016  -1.975   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.162 -11.836   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.295  -9.421   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.775   3.050   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.378  -2.629   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.147  -0.441   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.240   3.181   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.903  -4.817   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.755  -5.044   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.033  -6.352   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.624  -6.578   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.363  -9.647   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.232 -11.182   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.900  -8.767   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.429   1.656   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.548   0.392   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.014   0.523   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.832   1.726   0.000  0.00  0.00           C+0
HETATM   20 Cl   UNK     0       1.496 -12.062   0.000  0.00  0.00          Cl+0
HETATM   21  N   UNK     0       3.890  -0.530   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      -0.508  -4.163   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      -0.770  -7.232   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       4.360   1.917   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       2.541   0.214   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0       1.779   2.850   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.083   0.262   0.000  0.00  0.00           O+0
CONECT    1    3    4                                                       
CONECT    2    6    7                                                       
CONECT    3    1   14                                                       
CONECT    4    1   15                                                       
CONECT    5    8   16                                                       
CONECT    6    2   22                                                       
CONECT    7    2   25                                                       
CONECT    8    5   24                                                       
CONECT    9   11   22                                                       
CONECT   10   12   22                                                       
CONECT   11    9   23                                                       
CONECT   12   10   23                                                       
CONECT   13   14   15                                                       
CONECT   14    3   13   20                                                  
CONECT   15    4   13   23                                                  
CONECT   16    5   17   27                                                  
CONECT   17   16   18   27                                                  
CONECT   18   17   21   24                                                  
CONECT   19   24   25   26                                                  
CONECT   20   14                                                            
CONECT   21   18   25                                                       
CONECT   22    6    9   10                                                  
CONECT   23   11   12   15                                                  
CONECT   24    8   18   19                                                  
CONECT   25    7   19   21                                                  
CONECT   26   19                                                            
CONECT   27   16   17                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   62    0
END

COMPND    HMDB0061059
HETATM    1  O1  UNL     1      -4.215  -1.274   2.023  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.453  -0.786   0.890  1.00  0.00           C  
HETATM    3  N1  UNL     1      -3.799  -0.918  -0.279  1.00  0.00           N  
HETATM    4  C2  UNL     1      -2.582  -1.742  -0.382  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.348  -0.929  -0.120  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.165  -1.856  -0.255  1.00  0.00           C  
HETATM    7  N2  UNL     1       1.096  -1.306  -0.058  1.00  0.00           N  
HETATM    8  C5  UNL     1       1.607  -0.372  -0.999  1.00  0.00           C  
HETATM    9  C6  UNL     1       3.096  -0.746  -1.155  1.00  0.00           C  
HETATM   10  N3  UNL     1       3.704  -0.363   0.086  1.00  0.00           N  
HETATM   11  C7  UNL     1       4.855   0.469   0.115  1.00  0.00           C  
HETATM   12  C8  UNL     1       5.396   1.109  -0.969  1.00  0.00           C  
HETATM   13  C9  UNL     1       6.539   1.916  -0.891  1.00  0.00           C  
HETATM   14  C10 UNL     1       7.180   2.101   0.312  1.00  0.00           C  
HETATM   15  C11 UNL     1       6.646   1.464   1.407  1.00  0.00           C  
HETATM   16 CL1  UNL     1       7.452   1.693   2.939  1.00  0.00          CL  
HETATM   17  C12 UNL     1       5.526   0.672   1.336  1.00  0.00           C  
HETATM   18  C13 UNL     1       3.089  -0.859   1.302  1.00  0.00           C  
HETATM   19  C14 UNL     1       1.731  -1.398   1.182  1.00  0.00           C  
HETATM   20  N4  UNL     1      -4.375  -0.244  -1.246  1.00  0.00           N  
HETATM   21  C15 UNL     1      -5.462   0.359  -0.697  1.00  0.00           C  
HETATM   22  N5  UNL     1      -5.515   0.045   0.612  1.00  0.00           N  
HETATM   23  C16 UNL     1      -6.355   0.813   1.471  1.00  0.00           C  
HETATM   24  C17 UNL     1      -7.023   1.863   0.985  1.00  0.00           C  
HETATM   25  C18 UNL     1      -6.858   2.232  -0.367  1.00  0.00           C  
HETATM   26  O2  UNL     1      -7.180   2.080  -1.609  1.00  0.00           O  
HETATM   27  C19 UNL     1      -6.672   0.985  -1.173  1.00  0.00           C  
HETATM   28  H1  UNL     1      -2.675  -2.618   0.261  1.00  0.00           H  
HETATM   29  H2  UNL     1      -2.511  -2.112  -1.442  1.00  0.00           H  
HETATM   30  H3  UNL     1      -1.422  -0.467   0.877  1.00  0.00           H  
HETATM   31  H4  UNL     1      -1.310  -0.108  -0.863  1.00  0.00           H  
HETATM   32  H5  UNL     1      -0.222  -2.248  -1.314  1.00  0.00           H  
HETATM   33  H6  UNL     1      -0.289  -2.762   0.372  1.00  0.00           H  
HETATM   34  H7  UNL     1       1.589   0.639  -0.586  1.00  0.00           H  
HETATM   35  H8  UNL     1       1.090  -0.505  -1.955  1.00  0.00           H  
HETATM   36  H9  UNL     1       3.123  -1.883  -1.179  1.00  0.00           H  
HETATM   37  H10 UNL     1       3.511  -0.324  -2.064  1.00  0.00           H  
HETATM   38  H11 UNL     1       4.928   1.000  -1.947  1.00  0.00           H  
HETATM   39  H12 UNL     1       6.929   2.400  -1.771  1.00  0.00           H  
HETATM   40  H13 UNL     1       8.063   2.715   0.413  1.00  0.00           H  
HETATM   41  H14 UNL     1       5.114   0.170   2.219  1.00  0.00           H  
HETATM   42  H15 UNL     1       3.810  -1.587   1.738  1.00  0.00           H  
HETATM   43  H16 UNL     1       3.112   0.024   2.010  1.00  0.00           H  
HETATM   44  H17 UNL     1       1.067  -0.900   1.955  1.00  0.00           H  
HETATM   45  H18 UNL     1       1.718  -2.482   1.512  1.00  0.00           H  
HETATM   46  H19 UNL     1      -6.424   0.517   2.504  1.00  0.00           H  
HETATM   47  H20 UNL     1      -7.676   2.371   1.721  1.00  0.00           H  
HETATM   48  H21 UNL     1      -5.907   2.967  -0.379  1.00  0.00           H  
HETATM   49  H22 UNL     1      -7.531   0.188  -1.090  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   22
CONECT    3    4   20
CONECT    4    5   28   29
CONECT    5    6   30   31
CONECT    6    7   32   33
CONECT    7    8   19
CONECT    8    9   34   35
CONECT    9   10   36   37
CONECT   10   11   18
CONECT   11   12   12   17
CONECT   12   13   38
CONECT   13   14   14   39
CONECT   14   15   40
CONECT   15   16   17   17
CONECT   17   41
CONECT   18   19   42   43
CONECT   19   44   45
CONECT   20   21   21
CONECT   21   22   27
CONECT   22   23
CONECT   23   24   24   46
CONECT   24   25   47
CONECT   25   26   27   48
CONECT   26   27
CONECT   27   49
END

HMDB0061059
     RDKit          3D
triazolopyridinone epoxide
 49 53  0  0  0  0  0  0  0  0999 V2000
   -4.2148   -1.2740    2.0229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4529   -0.7856    0.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7992   -0.9178   -0.2791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5819   -1.7420   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3485   -0.9288   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1652   -1.8557   -0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0960   -1.3056   -0.0581 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6070   -0.3722   -0.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960   -0.7458   -1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7039   -0.3632    0.0860 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546    0.4687    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3958    1.1089   -0.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5394    1.9160   -0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1802    2.1013    0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6457    1.4635    1.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4521    1.6926    2.9392 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5255    0.6718    1.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0889   -0.8594    1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306   -1.3983    1.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3753   -0.2436   -1.2463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4619    0.3591   -0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5150    0.0449    0.6115 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3547    0.8125    1.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0231    1.8628    0.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8580    2.2316   -0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1803    2.0797   -1.6089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6717    0.9849   -1.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6753   -2.6182    0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5113   -2.1123   -1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4223   -0.4674    0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3097   -0.1081   -0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2221   -2.2475   -1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889   -2.7618    0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5891    0.6392   -0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0897   -0.5053   -1.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1230   -1.8826   -1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5113   -0.3244   -2.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9281    0.9997   -1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9289    2.3998   -1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0632    2.7151    0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1142    0.1698    2.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101   -1.5866    1.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    0.0244    2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0673   -0.9001    1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7178   -2.4821    1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4242    0.5174    2.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6755    2.3707    1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9074    2.9667   -0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5312    0.1876   -1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 10 18  1  0
 18 19  1  0
  3 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 22  2  1  0
 27 25  1  0
 19  7  1  0
 27 21  1  0
 17 11  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 27 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-Hydroxy-1-methyl-N-(endo-9-methyl-9-azabicyclo(3.3.1)non-3-yl)-1H-indazole-3-carboxamide	HMDB

Chemical Formula

C₁₉H₂₂ClN₅O₂

Average Molecular Weight

387.863

Monoisotopic Molecular Weight

387.14620268

IUPAC Name

9-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-3-oxa-7,9,10-triazatricyclo[5.3.0.0²,⁴]deca-1(10),5-dien-8-one

Traditional Name

9-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-3-oxa-7,9,10-triazatricyclo[5.3.0.0²,⁴]deca-1(10),5-dien-8-one

CAS Registry Number

Not Available

SMILES

ClC1=CC(=CC=C1)N1CCN(CCCN2N=C3C4OC4C=CN3C2=O)CC1

InChI Identifier

InChI=1S/C19H22ClN5O2/c20-14-3-1-4-15(13-14)23-11-9-22(10-12-23)6-2-7-25-19(26)24-8-5-16-17(27-16)18(24)21-25/h1,3-5,8,13,16-17H,2,6-7,9-12H2

InChI Key

QFERKVDPWYTEPE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Phenylpiperazines

Alternative Parents

Substituents

N-arylpiperazine
Phenylpiperazine
Triazolopyridine
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aniline or substituted anilines
Halobenzene
N-alkylpiperazine
Chlorobenzene
Pyridine
Benzenoid
Aryl halide
Aryl chloride
Monocyclic benzene moiety
Azole
Triazole
1,2,4-triazole
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Azacycle
Oxacycle
Ether
Oxirane
Dialkyl ether
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
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: HMDB0061059)

Organ

Kidney (HMDB: HMDB0061059)
Liver (HMDB: HMDB0061059)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061059)

Cellular substructure

Cytoplasm (HMDB: HMDB0061059)
Membrane (HMDB: HMDB0061059)

Source

Endogenous

Endogenous (HMDB: HMDB0061059)

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	0.57 g/L	ALOGPS
logP	1.94	ALOGPS
logP	2.36	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	13.22	ChemAxon
pKa (Strongest Basic)	7.09	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	54.92 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	103.98 m³·mol⁻¹	ChemAxon
Polarizability	41.03 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	184.907	30932474
DeepCCS	[M-H]-	182.549	30932474
DeepCCS	[M-2H]-	216.613	30932474
DeepCCS	[M+Na]+	191.87	30932474
AllCCS	[M+H]+	189.6	32859911
AllCCS	[M+H-H2O]+	187.0	32859911
AllCCS	[M+NH4]+	191.9	32859911
AllCCS	[M+Na]+	192.5	32859911
AllCCS	[M-H]-	187.5	32859911
AllCCS	[M+Na-2H]-	187.4	32859911
AllCCS	[M+HCOO]-	187.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
triazolopyridinone epoxide	ClC1=CC(=CC=C1)N1CCN(CCCN2N=C3C4OC4C=CN3C2=O)CC1	4174.5	Standard polar	33892256
triazolopyridinone epoxide	ClC1=CC(=CC=C1)N1CCN(CCCN2N=C3C4OC4C=CN3C2=O)CC1	3321.3	Standard non polar	33892256
triazolopyridinone epoxide	ClC1=CC(=CC=C1)N1CCN(CCCN2N=C3C4OC4C=CN3C2=O)CC1	3600.6	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 - triazolopyridinone epoxide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-7951000000-6d12659bda1d6f358478	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - triazolopyridinone epoxide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - triazolopyridinone epoxide 10V, Positive-QTOF	splash10-000i-0309000000-26cb7db283c81606582b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - triazolopyridinone epoxide 20V, Positive-QTOF	splash10-0pbl-1922000000-5df1fa98e8b6b1194cfa	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - triazolopyridinone epoxide 40V, Positive-QTOF	splash10-052f-6910000000-bd9a0fcf112876c2b1d8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - triazolopyridinone epoxide 10V, Negative-QTOF	splash10-000i-1409000000-3256cf70e1ee962c54f6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - triazolopyridinone epoxide 20V, Negative-QTOF	splash10-0f6w-8914000000-42a7483dcc21f9e36ac2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - triazolopyridinone epoxide 40V, Negative-QTOF	splash10-0006-9200000000-d8be473d950cbdc92451	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - triazolopyridinone epoxide 10V, Negative-QTOF	splash10-000i-0009000000-64e107c257a41979ff1c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - triazolopyridinone epoxide 20V, Negative-QTOF	splash10-000i-0009000000-fad84fb88d4bdb3e4fb8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - triazolopyridinone epoxide 40V, Negative-QTOF	splash10-001i-9617000000-27dae67e0150a06dd378	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - triazolopyridinone epoxide 10V, Positive-QTOF	splash10-000i-0009000000-b71c48caecbf1e59ab63	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - triazolopyridinone epoxide 20V, Positive-QTOF	splash10-000i-0109000000-29ede51db1e2fc03f2d4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - triazolopyridinone epoxide 40V, Positive-QTOF	splash10-0fk9-1961000000-6349658a04838fd5f26e	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

35031839

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131770015

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 triazolopyridinone epoxide (HMDB0061059)

MOL for HMDB0061059 (triazolopyridinone epoxide)

3D MOL for HMDB0061059 (triazolopyridinone epoxide)

3D SDF for HMDB0061059 (triazolopyridinone epoxide)

3D-SDF for HMDB0061059 (triazolopyridinone epoxide)

PDB for HMDB0061059 (triazolopyridinone epoxide)

3D PDB for HMDB0061059 (triazolopyridinone epoxide)

SMILES for HMDB0061059 (triazolopyridinone epoxide)

INCHI for HMDB0061059 (triazolopyridinone epoxide)

Structure for HMDB0061059 (triazolopyridinone epoxide)

3D Structure for HMDB0061059 (triazolopyridinone epoxide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra