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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:31:47 UTC

Update Date

2021-09-26 23:15:56 UTC

HMDB ID

HMDB0258786

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Telenzepine

Description

1-{8-hydroxy-4-methyl-5-thia-2,9-diazatricyclo[8.4.0.0³,⁷]tetradeca-1(14),3,6,8,10,12-hexaen-2-yl}-2-(4-methylpiperazin-1-yl)ethan-1-one belongs to the class of organic compounds known as benzodiazepines. These are organic compounds containing a benzene ring fused to either isomers of diazepine(unsaturated seven-member heterocycle with two nitrogen atoms replacing two carbon atoms). Based on a literature review very few articles have been published on 1-{8-hydroxy-4-methyl-5-thia-2,9-diazatricyclo[8.4.0.0³,⁷]tetradeca-1(14),3,6,8,10,12-hexaen-2-yl}-2-(4-methylpiperazin-1-yl)ethan-1-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). Telenzepine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Telenzepine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533004261507172D          

 26 29  0  0  0  0            999 V2000
    5.3123    2.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2476    1.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5441    1.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7367    0.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5591    0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8749    1.2579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2295   -0.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5958   -0.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4046   -0.0994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8830    0.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0974    0.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4864    0.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6610    1.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    1.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0576    1.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7969    1.7124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7876    2.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4974    2.9578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0686    2.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0594    3.7667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3403    4.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311    4.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0409    5.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7600    5.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7692    4.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0317    6.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END

HMDB0258786
     RDKit          3D
Telenzepine
 48 51  0  0  0  0  0  0  0  0999 V2000
   -0.7884   -1.5871   -2.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7359   -0.4360   -2.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5182    0.1993   -3.9522 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4657    1.3901   -3.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1570    1.2698   -1.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2316    0.3028   -1.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7283    0.0125   -0.1939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4109   -0.1561    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2584    0.2081   -1.0303 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6298   -0.5695    0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9909   -0.4038    0.5204 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5322   -1.1632   -0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8602   -0.6825   -1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1500    0.5977   -0.4500 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4359    1.0337   -0.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2532    0.3934    0.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9403   -0.1208    1.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6181    0.0483    0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2377   -0.9020    1.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8820   -1.0782    3.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9558   -0.2391    3.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3516    0.7223    2.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6846    0.8602    1.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2208    1.8970    0.4537 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8828    2.1564   -0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2613    3.2718   -1.3308 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1176   -1.5229   -3.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3568   -2.3859   -3.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8067   -2.1121   -1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1748    2.1053   -3.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5927   -0.0520    1.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6102   -1.6736    1.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8760   -1.4238   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7507   -2.1899   -0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8031   -0.6557   -2.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6905   -1.3916   -0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2596    0.3879   -0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4815    0.9438   -2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6816    2.0720   -0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3209    1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0088   -0.4028    1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0866   -0.9649    2.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5185    0.7173    2.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282   -1.5253    1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5985   -1.8174    3.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4927   -0.3497    4.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2098    1.3556    2.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9284    2.5391    0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  7 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
  6  2  2  0
 17 11  1  0
 23 18  1  0
 25  5  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
 10 31  1  0
 10 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 24 48  1  0
M  END


  Mrv1533004261507172D          

 26 29  0  0  0  0            999 V2000
    5.3123    2.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2476    1.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5441    1.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7367    0.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5591    0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8749    1.2579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2295   -0.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5958   -0.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4046   -0.0994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8830    0.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0974    0.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4864    0.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6610    1.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    1.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0576    1.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7969    1.7124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7876    2.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4974    2.9578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0686    2.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0594    3.7667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3403    4.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311    4.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0409    5.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7600    5.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7692    4.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0317    6.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258786

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCN(CC(=O)N2C3=C(C)SC=C3C(=O)NC3=CC=CC=C23)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N4O2S/c1-13-18-14(12-26-13)19(25)20-15-5-3-4-6-16(15)23(18)17(24)11-22-9-7-21(2)8-10-22/h3-6,12H,7-11H2,1-2H3,(H,20,25)

> <INCHI_KEY>
VSWPGAIWKHPTKX-UHFFFAOYSA-N

> <FORMULA>
C19H22N4O2S

> <MOLECULAR_WEIGHT>
370.47

> <EXACT_MASS>
370.146347138

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
38.89292939892347

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methyl-2-[2-(4-methylpiperazin-1-yl)acetyl]-5-thia-2,9-diazatricyclo[8.4.0.0³,⁷]tetradeca-1(14),3,6,10,12-pentaen-8-one

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
2.0165405199999995

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.17816448562488

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.353722663712162

> <JCHEM_PKA_STRONGEST_BASIC>
7.595621945845634

> <JCHEM_POLAR_SURFACE_AREA>
55.89000000000001

> <JCHEM_REFRACTIVITY>
104.93119999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
telenzepine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258786
     RDKit          3D
Telenzepine
 48 51  0  0  0  0  0  0  0  0999 V2000
   -0.7884   -1.5871   -2.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7359   -0.4360   -2.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5182    0.1993   -3.9522 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4657    1.3901   -3.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1570    1.2698   -1.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2316    0.3028   -1.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7283    0.0125   -0.1939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4109   -0.1561    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2584    0.2081   -1.0303 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6298   -0.5695    0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9909   -0.4038    0.5204 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5322   -1.1632   -0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8602   -0.6825   -1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1500    0.5977   -0.4500 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4359    1.0337   -0.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2532    0.3934    0.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9403   -0.1208    1.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6181    0.0483    0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2377   -0.9020    1.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8820   -1.0782    3.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9558   -0.2391    3.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3516    0.7223    2.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6846    0.8602    1.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2208    1.8970    0.4537 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8828    2.1564   -0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2613    3.2718   -1.3308 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1176   -1.5229   -3.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3568   -2.3859   -3.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8067   -2.1121   -1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1748    2.1053   -3.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5927   -0.0520    1.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6102   -1.6736    1.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8760   -1.4238   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7507   -2.1899   -0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8031   -0.6557   -2.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6905   -1.3916   -0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2596    0.3879   -0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4815    0.9438   -2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6816    2.0720   -0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3209    1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0088   -0.4028    1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0866   -0.9649    2.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5185    0.7173    2.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282   -1.5253    1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5985   -1.8174    3.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4927   -0.3497    4.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2098    1.3556    2.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9284    2.5391    0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  7 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
  6  2  2  0
 17 11  1  0
 23 18  1  0
 25  5  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
 10 31  1  0
 10 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 24 48  1  0
M  END

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       9.916   4.884   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.795   3.348   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.482   2.544   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.842   1.046   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.377   0.925   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0      10.966   2.348   0.000  0.00  0.00           S+0
HETATM    7  C   UNK     0       7.895  -0.168   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.579  -1.548   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       6.355  -0.186   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       5.382   1.008   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.915   0.537   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.775   1.572   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.101   3.077   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.567   3.548   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.708   2.513   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       7.087   3.196   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       7.070   4.736   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.395   5.521   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.728   5.491   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       5.711   7.031   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       4.369   7.786   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.351   9.326   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       5.676  10.111   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       7.019   9.356   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.036   7.816   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.659  11.651   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4   16                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    2                                                       
CONECT    7    4    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15    3   17                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0258786
HETATM    1  C1  UNL     1      -0.788  -1.587  -2.456  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.736  -0.436  -2.554  1.00  0.00           C  
HETATM    3  S1  UNL     1      -2.518   0.199  -3.952  1.00  0.00           S  
HETATM    4  C3  UNL     1      -3.466   1.390  -3.188  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.157   1.270  -1.878  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.232   0.303  -1.516  1.00  0.00           C  
HETATM    7  N1  UNL     1      -1.728   0.013  -0.194  1.00  0.00           N  
HETATM    8  C6  UNL     1      -0.411  -0.156   0.027  1.00  0.00           C  
HETATM    9  O1  UNL     1       0.258   0.208  -1.030  1.00  0.00           O  
HETATM   10  C7  UNL     1       0.630  -0.569   0.941  1.00  0.00           C  
HETATM   11  N2  UNL     1       1.991  -0.404   0.520  1.00  0.00           N  
HETATM   12  C8  UNL     1       2.532  -1.163  -0.507  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.860  -0.682  -1.036  1.00  0.00           C  
HETATM   14  N3  UNL     1       4.150   0.598  -0.450  1.00  0.00           N  
HETATM   15  C10 UNL     1       5.436   1.034  -0.961  1.00  0.00           C  
HETATM   16  C11 UNL     1       4.253   0.393   0.991  1.00  0.00           C  
HETATM   17  C12 UNL     1       2.940  -0.121   1.554  1.00  0.00           C  
HETATM   18  C13 UNL     1      -2.618   0.048   0.959  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.238  -0.902   1.862  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.882  -1.078   3.066  1.00  0.00           C  
HETATM   21  C16 UNL     1      -3.956  -0.239   3.335  1.00  0.00           C  
HETATM   22  C17 UNL     1      -4.352   0.722   2.435  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.685   0.860   1.258  1.00  0.00           C  
HETATM   24  N4  UNL     1      -4.221   1.897   0.454  1.00  0.00           N  
HETATM   25  C19 UNL     1      -3.883   2.156  -0.922  1.00  0.00           C  
HETATM   26  O2  UNL     1      -4.261   3.272  -1.331  1.00  0.00           O  
HETATM   27  H1  UNL     1       0.118  -1.523  -3.013  1.00  0.00           H  
HETATM   28  H2  UNL     1      -1.357  -2.386  -3.062  1.00  0.00           H  
HETATM   29  H3  UNL     1      -0.807  -2.112  -1.487  1.00  0.00           H  
HETATM   30  H4  UNL     1      -4.175   2.105  -3.666  1.00  0.00           H  
HETATM   31  H5  UNL     1       0.593  -0.052   1.914  1.00  0.00           H  
HETATM   32  H6  UNL     1       0.610  -1.674   1.236  1.00  0.00           H  
HETATM   33  H7  UNL     1       1.876  -1.424  -1.356  1.00  0.00           H  
HETATM   34  H8  UNL     1       2.751  -2.190  -0.066  1.00  0.00           H  
HETATM   35  H9  UNL     1       3.803  -0.656  -2.140  1.00  0.00           H  
HETATM   36  H10 UNL     1       4.691  -1.392  -0.780  1.00  0.00           H  
HETATM   37  H11 UNL     1       6.260   0.388  -0.577  1.00  0.00           H  
HETATM   38  H12 UNL     1       5.482   0.944  -2.070  1.00  0.00           H  
HETATM   39  H13 UNL     1       5.682   2.072  -0.642  1.00  0.00           H  
HETATM   40  H14 UNL     1       4.598   1.321   1.443  1.00  0.00           H  
HETATM   41  H15 UNL     1       5.009  -0.403   1.149  1.00  0.00           H  
HETATM   42  H16 UNL     1       3.087  -0.965   2.257  1.00  0.00           H  
HETATM   43  H17 UNL     1       2.519   0.717   2.161  1.00  0.00           H  
HETATM   44  H18 UNL     1      -1.428  -1.525   1.601  1.00  0.00           H  
HETATM   45  H19 UNL     1      -2.598  -1.817   3.791  1.00  0.00           H  
HETATM   46  H20 UNL     1      -4.493  -0.350   4.282  1.00  0.00           H  
HETATM   47  H21 UNL     1      -5.210   1.356   2.708  1.00  0.00           H  
HETATM   48  H22 UNL     1      -4.928   2.539   0.893  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    6    6
CONECT    3    4
CONECT    4    5    5   30
CONECT    5    6   25
CONECT    6    7
CONECT    7    8   18
CONECT    8    9    9   10
CONECT   10   11   31   32
CONECT   11   12   17
CONECT   12   13   33   34
CONECT   13   14   35   36
CONECT   14   15   16
CONECT   15   37   38   39
CONECT   16   17   40   41
CONECT   17   42   43
CONECT   18   19   19   23
CONECT   19   20   44
CONECT   20   21   21   45
CONECT   21   22   46
CONECT   22   23   23   47
CONECT   23   24
CONECT   24   25   48
CONECT   25   26   26
END

HMDB0258786
     RDKit          3D
Telenzepine
 48 51  0  0  0  0  0  0  0  0999 V2000
   -0.7884   -1.5871   -2.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7359   -0.4360   -2.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5182    0.1993   -3.9522 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4657    1.3901   -3.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1570    1.2698   -1.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2316    0.3028   -1.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7283    0.0125   -0.1939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4109   -0.1561    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2584    0.2081   -1.0303 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6298   -0.5695    0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9909   -0.4038    0.5204 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5322   -1.1632   -0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8602   -0.6825   -1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1500    0.5977   -0.4500 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4359    1.0337   -0.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2532    0.3934    0.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9403   -0.1208    1.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6181    0.0483    0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2377   -0.9020    1.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8820   -1.0782    3.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9558   -0.2391    3.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3516    0.7223    2.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6846    0.8602    1.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2208    1.8970    0.4537 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8828    2.1564   -0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2613    3.2718   -1.3308 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1176   -1.5229   -3.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3568   -2.3859   -3.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8067   -2.1121   -1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1748    2.1053   -3.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5927   -0.0520    1.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6102   -1.6736    1.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8760   -1.4238   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7507   -2.1899   -0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8031   -0.6557   -2.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6905   -1.3916   -0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2596    0.3879   -0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4815    0.9438   -2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6816    2.0720   -0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3209    1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0088   -0.4028    1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0866   -0.9649    2.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5185    0.7173    2.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282   -1.5253    1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5985   -1.8174    3.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4927   -0.3497    4.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2098    1.3556    2.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9284    2.5391    0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  7 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
  6  2  2  0
 17 11  1  0
 23 18  1  0
 25  5  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
 10 31  1  0
 10 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 24 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4,9-Dihydro-3-methyl-4-((4-methyl-1-piperazinyl)acetyl)-10H-thieno(3,4-b)(1,5)benzodiazepin-10-one	MeSH

Chemical Formula

C₁₉H₂₂N₄O₂S

Average Molecular Weight

370.47

Monoisotopic Molecular Weight

370.146347138

IUPAC Name

4-methyl-2-[2-(4-methylpiperazin-1-yl)acetyl]-5-thia-2,9-diazatricyclo[8.4.0.0³,⁷]tetradeca-1(14),3,6,10,12-pentaen-8-one

Traditional Name

telenzepine

CAS Registry Number

Not Available

SMILES

CN1CCN(CC(=O)N2C3=C(C)SC=C3C(=O)NC3=CC=CC=C23)CC1

InChI Identifier

InChI=1S/C19H22N4O2S/c1-13-18-14(12-26-13)19(25)20-15-5-3-4-6-16(15)23(18)17(24)11-22-9-7-21(2)8-10-22/h3-6,12H,7-11H2,1-2H3,(H,20,25)

InChI Key

VSWPGAIWKHPTKX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzodiazepines. These are organic compounds containing a benzene ring fused to either isomers of diazepine(unsaturated seven-member heterocycle with two nitrogen atoms replacing two carbon atoms).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodiazepines

Sub Class

Not Available

Direct Parent

Benzodiazepines

Alternative Parents

Substituents

Benzodiazepine
Alpha-amino acid or derivatives
N-piperazineacetamide
Thieno-para-diazepine
Para-diazepine
N-alkylpiperazine
N-methylpiperazine
1,4-diazinane
Piperazine
Benzenoid
Heteroaromatic compound
Vinylogous amide
Tertiary carboxylic acid amide
Thiophene
Amino acid or derivatives
Carboxamide group
Lactam
Secondary carboxylic acid amide
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid derivative
Azacycle
Hydrocarbon derivative
Amine
Organic oxide
Organic oxygen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organopnictogen 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 (PMID: 31557052)

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
logP	1.68	ALOGPS
logP	2.02	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	11.35	ChemAxon
pKa (Strongest Basic)	7.6	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.89 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	104.93 m³·mol⁻¹	ChemAxon
Polarizability	38.89 Å³	ChemAxon
Number of Rings	4	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-2H]-	224.279	30932474
DeepCCS	[M+Na]+	199.64	30932474
AllCCS	[M+H]+	185.9	32859911
AllCCS	[M+H-H2O]+	183.2	32859911
AllCCS	[M+NH4]+	188.5	32859911
AllCCS	[M+Na]+	189.2	32859911
AllCCS	[M-H]-	186.4	32859911
AllCCS	[M+Na-2H]-	186.3	32859911
AllCCS	[M+HCOO]-	186.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Telenzepine	CN1CCN(CC(=O)N2C3=C(C)SC=C3C(=O)NC3=CC=CC=C23)CC1	4120.4	Standard polar	33892256
Telenzepine	CN1CCN(CC(=O)N2C3=C(C)SC=C3C(=O)NC3=CC=CC=C23)CC1	2910.4	Standard non polar	33892256
Telenzepine	CN1CCN(CC(=O)N2C3=C(C)SC=C3C(=O)NC3=CC=CC=C23)CC1	3197.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Telenzepine,1TMS,isomer #1	CC1=C2C(=CS1)C(=O)N([Si](C)(C)C)C1=CC=CC=C1N2C(=O)CN1CCN(C)CC1	2972.2	Semi standard non polar	33892256
Telenzepine,1TMS,isomer #1	CC1=C2C(=CS1)C(=O)N([Si](C)(C)C)C1=CC=CC=C1N2C(=O)CN1CCN(C)CC1	3087.0	Standard non polar	33892256
Telenzepine,1TMS,isomer #1	CC1=C2C(=CS1)C(=O)N([Si](C)(C)C)C1=CC=CC=C1N2C(=O)CN1CCN(C)CC1	4275.6	Standard polar	33892256
Telenzepine,1TBDMS,isomer #1	CC1=C2C(=CS1)C(=O)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C1N2C(=O)CN1CCN(C)CC1	3164.1	Semi standard non polar	33892256
Telenzepine,1TBDMS,isomer #1	CC1=C2C(=CS1)C(=O)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C1N2C(=O)CN1CCN(C)CC1	3294.4	Standard non polar	33892256
Telenzepine,1TBDMS,isomer #1	CC1=C2C(=CS1)C(=O)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C1N2C(=O)CN1CCN(C)CC1	4314.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Telenzepine GC-MS (Non-derivatized) - 70eV, Positive	splash10-06w9-7293000000-e624dca9e2843cb28c38	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Telenzepine 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 - Telenzepine 10V, Positive-QTOF	splash10-0229-0719000000-7132f72f6021ae418c89	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Telenzepine 20V, Positive-QTOF	splash10-03di-2900000000-470249a63f62442d4110	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Telenzepine 40V, Positive-QTOF	splash10-00ei-9400000000-423d336e02f375639d5a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Telenzepine 10V, Negative-QTOF	splash10-014i-0009000000-ee2453a3d3b6b79219b2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Telenzepine 20V, Negative-QTOF	splash10-014i-0139000000-acd0d48b9c449cc4d5bc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Telenzepine 40V, Negative-QTOF	splash10-002f-5391000000-b47413bb52d61c42791c	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	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

5194

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Telenzepine (HMDB0258786)

MOL for HMDB0258786 (Telenzepine)

3D MOL for HMDB0258786 (Telenzepine)

3D SDF for HMDB0258786 (Telenzepine)

3D-SDF for HMDB0258786 (Telenzepine)

PDB for HMDB0258786 (Telenzepine)

3D PDB for HMDB0258786 (Telenzepine)

SMILES for HMDB0258786 (Telenzepine)

INCHI for HMDB0258786 (Telenzepine)

Structure for HMDB0258786 (Telenzepine)

3D Structure for HMDB0258786 (Telenzepine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra