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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:50 UTC

Update Date

2022-03-07 02:51:41 UTC

HMDB ID

HMDB0014648

Secondary Accession Numbers

HMDB14648

Metabolite Identification

Common Name

Tridihexethyl

Description

Tridihexethyl is only found in individuals that have used or taken this drug. It is a synthetic anticholinergic agent which has been shown in experimental and clinical studies to have a pronounced antispasmodic and antisecretory effect on the gastrointestinal tract. Tridihexethyl is an antimuscarinic, anticholinergic drug.Tridihexethyl binds the muscarinic acetylcholine receptor. It may block all three types of muscarinic receptors including M-1 receptors in the CNS and ganglia, M-2 receptors in the heart (vagus) and M-3 receptors at the parasympathetic NEJ system. The muscarinic acetylcholine receptors mediate various cellular responses, including inhibition of adenylate cyclase, breakdown of phosphoinositides and modulation of potassium channels through the action of G proteins. Tridihexethyl inhibits vagally mediated reflexes by antagonizing the action of acetylcholine. This in turn reduces the secretion of gastric acids in the stomach.

Structure

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

HMDB0014648
     RDKit          3D
Tridihexethyl
 59 60  0  0  0  0  0  0  0  0999 V2000
   -3.8290    2.2808    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7164    1.4531   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    0.1739    0.3121 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.1354   -0.0813    1.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5658   -0.4644    1.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8716   -0.9448   -0.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0893   -0.7611   -1.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0860   -0.0337    0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954    0.4209   -0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2729    0.0148    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5210    0.5903    1.4398 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4201   -1.4322    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3191   -2.1554   -0.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431   -3.5287   -0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6699   -4.2204    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7729   -3.5367    1.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6470   -2.1604    1.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063    0.5569   -0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6644    0.1062   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941    1.0503    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3912    2.5024    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    2.7802   -1.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1844    2.0243   -0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8908    2.2563    1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6139    3.3717    0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8122    2.1410   -0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9234    1.3548   -1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8128    2.1023   -0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120    0.7076    2.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6033   -1.0001    2.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6899   -1.4008    0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8227   -0.7885    2.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2844    0.3104    1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8953   -1.8618    0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0307   -1.1779   -1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8452   -0.0691   -1.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5456   -1.7896   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8440   -0.4663   -2.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9594   -1.1354    0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8755    0.4173    1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    1.4707   -0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1211   -0.1280   -1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186    0.2293    2.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431   -1.6737   -1.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3662   -4.1054   -1.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7725   -5.3047    0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9505   -4.0137    2.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7324   -1.6330    2.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893    0.0918   -1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4874   -0.3512    0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0382   -0.7876   -0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3948    0.8303    0.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4902    0.9382   -0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3184    3.1073    0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8844    2.7634    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9543    2.4501   -1.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2760    3.8795   -1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5267    2.2367   -1.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7604    2.3935    0.1600 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
  3  6  1  0
  6  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 10 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 17 12  1  0
 23 18  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 11 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
M  CHG  1   3   1
M  END

505
  Mrv0541 02231214442D          

 23 24  0  0  1  0            999 V2000
    1.9058    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934   -0.7145    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7308    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934    0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6184   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5078    0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5078   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
HMDB0014648

> <DATABASE_NAME>
hmdb

> <SMILES>
CC[N+](CC)(CC)CCC(O)(C1CCCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H36NO/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3/q+1

> <INCHI_KEY>
NPRHVSBSZMAEIN-UHFFFAOYSA-N

> <FORMULA>
C21H36NO

> <MOLECULAR_WEIGHT>
318.5166

> <EXACT_MASS>
318.279689779

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
39.1692959678369

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-cyclohexyl-3-hydroxy-3-phenylpropyl)triethylazanium

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
0.2904066095282539

> <ALOGPS_LOGS>
-7.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.689009313358827

> <JCHEM_PKA_STRONGEST_BASIC>
-3.372227326336848

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
111.22260000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tridihexethyl

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0014648
     RDKit          3D
Tridihexethyl
 59 60  0  0  0  0  0  0  0  0999 V2000
   -3.8290    2.2808    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7164    1.4531   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    0.1739    0.3121 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.1354   -0.0813    1.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5658   -0.4644    1.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8716   -0.9448   -0.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0893   -0.7611   -1.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0860   -0.0337    0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954    0.4209   -0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2729    0.0148    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5210    0.5903    1.4398 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4201   -1.4322    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3191   -2.1554   -0.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431   -3.5287   -0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6699   -4.2204    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7729   -3.5367    1.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6470   -2.1604    1.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063    0.5569   -0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6644    0.1062   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941    1.0503    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3912    2.5024    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    2.7802   -1.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1844    2.0243   -0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8908    2.2563    1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6139    3.3717    0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8122    2.1410   -0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9234    1.3548   -1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8128    2.1023   -0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120    0.7076    2.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6033   -1.0001    2.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6899   -1.4008    0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8227   -0.7885    2.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2844    0.3104    1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8953   -1.8618    0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0307   -1.1779   -1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8452   -0.0691   -1.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5456   -1.7896   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8440   -0.4663   -2.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9594   -1.1354    0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8755    0.4173    1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    1.4707   -0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1211   -0.1280   -1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186    0.2293    2.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431   -1.6737   -1.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3662   -4.1054   -1.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7725   -5.3047    0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9505   -4.0137    2.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7324   -1.6330    2.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893    0.0918   -1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4874   -0.3512    0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0382   -0.7876   -0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3948    0.8303    0.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4902    0.9382   -0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3184    3.1073    0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8844    2.7634    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9543    2.4501   -1.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2760    3.8795   -1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5267    2.2367   -1.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7604    2.3935    0.1600 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
  3  6  1  0
  6  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 10 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 17 12  1  0
 23 18  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 11 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
M  CHG  1   3   1
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 505                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       3.557   0.000   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0       8.948  -1.334   0.000  0.00  0.00           N+1
HETATM    3  C   UNK     0       5.097   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.097   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.637   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.407  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.431   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.764   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.431   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.764   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.097   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.948   0.206   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.948  -2.874   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.488  -1.334   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.097  -1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.281   0.976   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.281  -3.644   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.258  -2.667   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.431  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.764  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.431  -3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.764  -3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.097  -4.620   0.000  0.00  0.00           C+0
CONECT    1    4                                                            
CONECT    2    6   12   13   14                                             
CONECT    3    4    7    8                                                  
CONECT    4    1    3    5   15                                             
CONECT    5    4    6                                                       
CONECT    6    2    5                                                       
CONECT    7    3    9                                                       
CONECT    8    3   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   11                                                       
CONECT   11    9   10                                                       
CONECT   12    2   16                                                       
CONECT   13    2   17                                                       
CONECT   14    2   18                                                       
CONECT   15    4   19   20                                                  
CONECT   16   12                                                            
CONECT   17   13                                                            
CONECT   18   14                                                            
CONECT   19   15   21                                                       
CONECT   20   15   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   23                                                       
CONECT   23   21   22                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0014648
HETATM    1  C1  UNL     1      -3.829   2.281   0.352  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.716   1.453  -0.215  1.00  0.00           C  
HETATM    3  N1  UNL     1      -2.500   0.174   0.312  1.00  0.00           N1+
HETATM    4  C3  UNL     1      -3.135  -0.081   1.604  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.566  -0.464   1.548  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.872  -0.945  -0.545  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.089  -0.761  -1.362  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.086  -0.034   0.595  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.095   0.421  -0.372  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.273   0.015   0.206  1.00  0.00           C  
HETATM   11  O1  UNL     1       1.521   0.590   1.440  1.00  0.00           O  
HETATM   12  C10 UNL     1       1.420  -1.432   0.263  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.319  -2.155  -0.932  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.443  -3.529  -0.948  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.670  -4.220   0.216  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.773  -3.537   1.399  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.647  -2.160   1.403  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.406   0.557  -0.697  1.00  0.00           C  
HETATM   19  C17 UNL     1       3.664   0.106  -0.056  1.00  0.00           C  
HETATM   20  C18 UNL     1       4.794   1.050   0.027  1.00  0.00           C  
HETATM   21  C19 UNL     1       4.391   2.502   0.099  1.00  0.00           C  
HETATM   22  C20 UNL     1       3.462   2.780  -1.065  1.00  0.00           C  
HETATM   23  C21 UNL     1       2.184   2.024  -0.792  1.00  0.00           C  
HETATM   24  H1  UNL     1      -3.891   2.256   1.455  1.00  0.00           H  
HETATM   25  H2  UNL     1      -3.614   3.372   0.121  1.00  0.00           H  
HETATM   26  H3  UNL     1      -4.812   2.141  -0.150  1.00  0.00           H  
HETATM   27  H4  UNL     1      -2.923   1.355  -1.322  1.00  0.00           H  
HETATM   28  H5  UNL     1      -1.813   2.102  -0.173  1.00  0.00           H  
HETATM   29  H6  UNL     1      -2.912   0.708   2.340  1.00  0.00           H  
HETATM   30  H7  UNL     1      -2.603  -1.000   2.005  1.00  0.00           H  
HETATM   31  H8  UNL     1      -4.690  -1.401   0.960  1.00  0.00           H  
HETATM   32  H9  UNL     1      -4.823  -0.789   2.605  1.00  0.00           H  
HETATM   33  H10 UNL     1      -5.284   0.310   1.310  1.00  0.00           H  
HETATM   34  H11 UNL     1      -2.895  -1.862   0.117  1.00  0.00           H  
HETATM   35  H12 UNL     1      -2.031  -1.178  -1.266  1.00  0.00           H  
HETATM   36  H13 UNL     1      -4.845  -0.069  -1.020  1.00  0.00           H  
HETATM   37  H14 UNL     1      -4.546  -1.790  -1.495  1.00  0.00           H  
HETATM   38  H15 UNL     1      -3.844  -0.466  -2.425  1.00  0.00           H  
HETATM   39  H16 UNL     1      -0.959  -1.135   0.748  1.00  0.00           H  
HETATM   40  H17 UNL     1      -0.875   0.417   1.588  1.00  0.00           H  
HETATM   41  H18 UNL     1       0.000   1.471  -0.610  1.00  0.00           H  
HETATM   42  H19 UNL     1      -0.121  -0.128  -1.362  1.00  0.00           H  
HETATM   43  H20 UNL     1       1.019   0.229   2.180  1.00  0.00           H  
HETATM   44  H21 UNL     1       1.143  -1.674  -1.876  1.00  0.00           H  
HETATM   45  H22 UNL     1       1.366  -4.105  -1.867  1.00  0.00           H  
HETATM   46  H23 UNL     1       1.773  -5.305   0.247  1.00  0.00           H  
HETATM   47  H24 UNL     1       1.951  -4.014   2.362  1.00  0.00           H  
HETATM   48  H25 UNL     1       1.732  -1.633   2.340  1.00  0.00           H  
HETATM   49  H26 UNL     1       2.289   0.092  -1.708  1.00  0.00           H  
HETATM   50  H27 UNL     1       3.487  -0.351   0.964  1.00  0.00           H  
HETATM   51  H28 UNL     1       4.038  -0.788  -0.652  1.00  0.00           H  
HETATM   52  H29 UNL     1       5.395   0.830   0.934  1.00  0.00           H  
HETATM   53  H30 UNL     1       5.490   0.938  -0.830  1.00  0.00           H  
HETATM   54  H31 UNL     1       5.318   3.107   0.045  1.00  0.00           H  
HETATM   55  H32 UNL     1       3.884   2.763   1.030  1.00  0.00           H  
HETATM   56  H33 UNL     1       3.954   2.450  -1.999  1.00  0.00           H  
HETATM   57  H34 UNL     1       3.276   3.879  -1.064  1.00  0.00           H  
HETATM   58  H35 UNL     1       1.527   2.237  -1.663  1.00  0.00           H  
HETATM   59  H36 UNL     1       1.760   2.393   0.160  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4    6    8
CONECT    4    5   29   30
CONECT    5   31   32   33
CONECT    6    7   34   35
CONECT    7   36   37   38
CONECT    8    9   39   40
CONECT    9   10   41   42
CONECT   10   11   12   18
CONECT   11   43
CONECT   12   13   13   17
CONECT   13   14   44
CONECT   14   15   15   45
CONECT   15   16   46
CONECT   16   17   17   47
CONECT   17   48
CONECT   18   19   23   49
CONECT   19   20   50   51
CONECT   20   21   52   53
CONECT   21   22   54   55
CONECT   22   23   56   57
CONECT   23   58   59
END

HMDB0014648
     RDKit          3D
Tridihexethyl
 59 60  0  0  0  0  0  0  0  0999 V2000
   -3.8290    2.2808    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7164    1.4531   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    0.1739    0.3121 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.1354   -0.0813    1.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5658   -0.4644    1.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8716   -0.9448   -0.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0893   -0.7611   -1.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0860   -0.0337    0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954    0.4209   -0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2729    0.0148    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5210    0.5903    1.4398 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4201   -1.4322    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3191   -2.1554   -0.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431   -3.5287   -0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6699   -4.2204    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7729   -3.5367    1.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6470   -2.1604    1.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063    0.5569   -0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6644    0.1062   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941    1.0503    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3912    2.5024    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    2.7802   -1.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1844    2.0243   -0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8908    2.2563    1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6139    3.3717    0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8122    2.1410   -0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9234    1.3548   -1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8128    2.1023   -0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120    0.7076    2.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6033   -1.0001    2.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6899   -1.4008    0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8227   -0.7885    2.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2844    0.3104    1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8953   -1.8618    0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0307   -1.1779   -1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8452   -0.0691   -1.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5456   -1.7896   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8440   -0.4663   -2.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9594   -1.1354    0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8755    0.4173    1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    1.4707   -0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1211   -0.1280   -1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186    0.2293    2.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431   -1.6737   -1.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3662   -4.1054   -1.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7725   -5.3047    0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9505   -4.0137    2.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7324   -1.6330    2.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893    0.0918   -1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4874   -0.3512    0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0382   -0.7876   -0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3948    0.8303    0.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4902    0.9382   -0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3184    3.1073    0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8844    2.7634    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9543    2.4501   -1.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2760    3.8795   -1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5267    2.2367   -1.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7604    2.3935    0.1600 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
  3  6  1  0
  6  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 10 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 17 12  1  0
 23 18  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 11 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
M  CHG  1   3   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Propethonum	ChEBI
Tridihexethyl iodide	HMDB
Tridihexylethyl chloride	HMDB
(3-Cyclohexyl-3-hydroxy-3-phenylpropyl)triethylammonium iodide	HMDB
Tridihexethyl decylsulfate	HMDB
Pathilon	HMDB
Chloride OF tridihexethyl	HMDB

Chemical Formula

C₂₁H₃₆NO

Average Molecular Weight

318.5166

Monoisotopic Molecular Weight

318.279689779

IUPAC Name

(3-cyclohexyl-3-hydroxy-3-phenylpropyl)triethylazanium

Traditional Name

tridihexethyl

CAS Registry Number

60-49-1

SMILES

CC[N+](CC)(CC)CCC(O)(C1CCCCC1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C21H36NO/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3/q+1

InChI Key

NPRHVSBSZMAEIN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Aralkylamines

Alternative Parents

Substituents

Aralkylamine
Monocyclic benzene moiety
Benzenoid
1,3-aminoalcohol
Tetraalkylammonium salt
Quaternary ammonium salt
Tertiary alcohol
Organic oxygen compound
Alcohol
Aromatic alcohol
Organic salt
Hydrocarbon derivative
Organooxygen compound
Organopnictogen compound
Organic cation
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

tertiary alcohol (CHEBI:9701 )
quaternary ammonium ion (CHEBI:9701 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0014648)

Source

Exogenous

Exogenous (HMDB: HMDB0014648)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	181.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1.7e-05 g/L	Not Available
LogP	1.17	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.7e-05 g/L	ALOGPS
logP	2.31	ALOGPS
logP	0.29	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	13.69	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	111.22 m³·mol⁻¹	ChemAxon
Polarizability	39.17 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	180.498	30932474
DeepCCS	[M-H]-	178.14	30932474
DeepCCS	[M-2H]-	211.617	30932474
DeepCCS	[M+Na]+	186.843	30932474
AllCCS	[M+H]+	178.2	32859911
AllCCS	[M+H-H2O]+	175.3	32859911
AllCCS	[M+NH4]+	180.9	32859911
AllCCS	[M+Na]+	181.7	32859911
AllCCS	[M-H]-	186.5	32859911
AllCCS	[M+Na-2H]-	187.6	32859911
AllCCS	[M+HCOO]-	188.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.48 minutes	32390414
Predicted by Siyang on May 30, 2022	17.7694 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.56 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	39.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2289.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	373.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	242.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	193.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	299.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	788.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	791.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	102.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1512.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	548.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1644.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	447.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	471.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	206.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	237.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tridihexethyl	CC[N+](CC)(CC)CCC(O)(C1CCCCC1)C1=CC=CC=C1	2683.1	Standard polar	33892256
Tridihexethyl	CC[N+](CC)(CC)CCC(O)(C1CCCCC1)C1=CC=CC=C1	2092.3	Standard non polar	33892256
Tridihexethyl	CC[N+](CC)(CC)CCC(O)(C1CCCCC1)C1=CC=CC=C1	2380.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tridihexethyl,1TMS,isomer #1	CC[N+](CC)(CC)CCC(O[Si](C)(C)C)(C1=CC=CC=C1)C1CCCCC1	2407.9	Semi standard non polar	33892256
Tridihexethyl,1TBDMS,isomer #1	CC[N+](CC)(CC)CCC(O[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1)C1CCCCC1	2636.6	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 - Tridihexethyl GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a59-8971000000-2ecee937b21e78ee8b21	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tridihexethyl GC-MS (1 TMS) - 70eV, Positive	splash10-0c29-4296000000-66242f6ffe50c7e1393d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tridihexethyl 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 - Tridihexethyl 10V, Positive-QTOF	splash10-0udi-0009000000-8740c81da0de6d35bbc6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tridihexethyl 20V, Positive-QTOF	splash10-0wmi-3933000000-b934d2d3b2f3a2b1357f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tridihexethyl 40V, Positive-QTOF	splash10-0f79-9410000000-390e4eb521f92aeb1b63	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tridihexethyl 10V, Positive-QTOF	splash10-014i-1639000000-c616b0c7af47dd96b29f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tridihexethyl 20V, Positive-QTOF	splash10-0udr-8930000000-dc7166aed4c606073c7c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tridihexethyl 40V, Positive-QTOF	splash10-0uki-8900000000-fe7fb13296d83ecaeb54	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

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	Taking drug identified by DrugBank entry DB00505	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00505	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00505

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

19124

KEGG Compound ID

C07861

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Tridihexethyl

METLIN ID

Not Available

PubChem Compound

20299

PDB ID

Not Available

ChEBI ID

9701

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1078811

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. Muscarinic acetylcholine receptor M3

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: The muscarinic acetylcholine receptor mediates various cellular responses, including inhibition of adenylate cyclase, breakdown of phosphoinositides and modulation of potassium channels through the action of G proteins. Primary transducing effect is Pi turnover
Gene Name:: CHRM3
Uniprot ID:: P20309
Molecular weight:: 66127.4

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]

Enzyme Details

2. Muscarinic acetylcholine receptor M1

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: The muscarinic acetylcholine receptor mediates various cellular responses, including inhibition of adenylate cyclase, breakdown of phosphoinositides and modulation of potassium channels through the action of G proteins. Primary transducing effect is Pi turnover
Gene Name:: CHRM1
Uniprot ID:: P11229
Molecular weight:: 51420.4

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]

Enzyme Details

3. Muscarinic acetylcholine receptor M2

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: The muscarinic acetylcholine receptor mediates various cellular responses, including inhibition of adenylate cyclase, breakdown of phosphoinositides and modulation of potassium channels through the action of G proteins. Primary transducing effect is adenylate cyclase inhibition
Gene Name:: CHRM2
Uniprot ID:: P08172
Molecular weight:: 51714.6

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]

Showing metabocard for Tridihexethyl (HMDB0014648)

MOL for HMDB0014648 (Tridihexethyl)

3D MOL for HMDB0014648 (Tridihexethyl)

3D SDF for HMDB0014648 (Tridihexethyl)

3D-SDF for HMDB0014648 (Tridihexethyl)

PDB for HMDB0014648 (Tridihexethyl)

3D PDB for HMDB0014648 (Tridihexethyl)

SMILES for HMDB0014648 (Tridihexethyl)

INCHI for HMDB0014648 (Tridihexethyl)

Structure for HMDB0014648 (Tridihexethyl)

3D Structure for HMDB0014648 (Tridihexethyl)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References

References