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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:30:34 UTC

Update Date

2021-09-26 23:15:55 UTC

HMDB ID

HMDB0258773

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tedisamil

Description

Tedisamil belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom. Based on a literature review a significant number of articles have been published on Tedisamil. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tedisamil is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tedisamil 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

HMDB0258773
     RDKit          3D
Tedisamil
 53 57  0  0  0  0  0  0  0  0999 V2000
    0.5942    3.9185    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8341    3.8587    0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070    2.4343    0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1047    1.5910    0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648    2.5137    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3446    0.7905   -0.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5794   -0.0559   -0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5969   -0.8230    0.3862 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1716   -2.1082    0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6677   -1.9976    0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3268   -1.3869   -0.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3634   -2.9170   -0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9597   -0.3772    1.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1923    0.5769    1.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441   -0.1943    0.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7764   -0.3314   -0.3350 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0718   -0.1002   -0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1777   -1.0186   -0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1545   -2.4555   -0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1434   -2.0143    0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682   -0.1298   -1.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1739    4.4235    1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7612    4.5603   -0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4029    4.5680    0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9912    4.2366    1.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0899    2.4294   -0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7542    2.1261    1.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4715    2.4394   -0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8722    2.2994    0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5836    1.4994   -1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588   -0.7661   -1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4863    0.5473   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9655   -2.6407    1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7327   -2.7968   -0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1784   -1.8380    1.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3076   -0.8724   -0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8925   -1.1260   -1.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3258   -3.3324   -0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7174   -3.5470   -1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7069    0.0605    2.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5304   -1.2616    2.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3525    1.1206    2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601   -1.2135    1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3030    0.2196    1.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3417    0.9745   -0.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870   -0.1406   -1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060   -0.5428   -0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2434   -2.9657   -1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905   -2.9417   -1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2514   -2.2824    1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0989   -2.1906    1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773    0.3032   -2.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4018   -1.1230   -1.6605 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
  4  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  1  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 16 21  1  0
  5  1  1  0
 21  6  1  0
 14  4  1  0
 20 18  1  0
 12 10  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
M  END


  Mrv0541 02231218152D          

 21 25  0  0  0  0            999 V2000
    6.5428   -1.4388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8235    0.9922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -1.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4953   -1.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7088   -0.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021   -1.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695   -2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9017   -1.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2472   -0.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4880    0.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3398   -1.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4110    1.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5533   -2.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8235    2.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1367   -3.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3398   -3.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8235    3.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    2.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
 12 13  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258773

> <DATABASE_NAME>
hmdb

> <SMILES>
C(C1CC1)N1CC2CN(CC3CC3)CC(C1)C21CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H32N2/c1-2-8-19(7-1)17-11-20(9-15-3-4-15)12-18(19)14-21(13-17)10-16-5-6-16/h15-18H,1-14H2

> <INCHI_KEY>
CTIRHWCPXYGDGF-UHFFFAOYSA-N

> <FORMULA>
C19H32N2

> <MOLECULAR_WEIGHT>
288.4708

> <EXACT_MASS>
288.256549034

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.68778626242222

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,7-bis(cyclopropylmethyl)-3,7-diazaspiro[bicyclo[3.3.1]nonane-9,1'-cyclopentane]

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
2.7811932639999988

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.562824442169168

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
88.50610000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tedisamil

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0258773
     RDKit          3D
Tedisamil
 53 57  0  0  0  0  0  0  0  0999 V2000
    0.5942    3.9185    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8341    3.8587    0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070    2.4343    0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1047    1.5910    0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648    2.5137    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3446    0.7905   -0.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5794   -0.0559   -0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5969   -0.8230    0.3862 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1716   -2.1082    0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6677   -1.9976    0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3268   -1.3869   -0.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3634   -2.9170   -0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9597   -0.3772    1.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1923    0.5769    1.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441   -0.1943    0.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7764   -0.3314   -0.3350 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0718   -0.1002   -0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1777   -1.0186   -0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1545   -2.4555   -0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1434   -2.0143    0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682   -0.1298   -1.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1739    4.4235    1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7612    4.5603   -0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4029    4.5680    0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9912    4.2366    1.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0899    2.4294   -0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7542    2.1261    1.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4715    2.4394   -0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8722    2.2994    0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5836    1.4994   -1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588   -0.7661   -1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4863    0.5473   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9655   -2.6407    1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7327   -2.7968   -0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1784   -1.8380    1.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3076   -0.8724   -0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8925   -1.1260   -1.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3258   -3.3324   -0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7174   -3.5470   -1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7069    0.0605    2.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5304   -1.2616    2.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3525    1.1206    2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601   -1.2135    1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3030    0.2196    1.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3417    0.9745   -0.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870   -0.1406   -1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060   -0.5428   -0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2434   -2.9657   -1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905   -2.9417   -1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2514   -2.2824    1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0989   -2.1906    1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773    0.3032   -2.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4018   -1.1230   -1.6605 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
  4  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  1  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 16 21  1  0
  5  1  1  0
 21  6  1  0
 14  4  1  0
 20 18  1  0
 12 10  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0      12.213  -2.686   0.000  0.00  0.00           N+0
HETATM    2  N   UNK     0       7.137   1.852   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       5.517  -2.816   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.391  -2.046   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.790  -0.559   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.111  -2.190   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.356  -4.348   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.017  -3.655   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.661  -1.248   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.511   0.445   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.669   1.691   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.080  -3.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.850  -4.668   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.701  -3.084   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.367   3.186   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.099  -4.572   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.137   4.519   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.189  -5.661   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.701  -6.059   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.137   6.059   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.471   5.289   0.000  0.00  0.00           C+0
CONECT    1    8    9   14                                                  
CONECT    2   10   11   15                                                  
CONECT    3    4    5    6    7                                             
CONECT    4    3    8   10                                                  
CONECT    5    3    9   11                                                  
CONECT    6    3   12                                                       
CONECT    7    3   13                                                       
CONECT    8    1    4                                                       
CONECT    9    1    5                                                       
CONECT   10    2    4                                                       
CONECT   11    2    5                                                       
CONECT   12    6   13                                                       
CONECT   13    7   12                                                       
CONECT   14    1   16                                                       
CONECT   15    2   17                                                       
CONECT   16   14   18   19                                                  
CONECT   17   15   20   21                                                  
CONECT   18   16   19                                                       
CONECT   19   16   18                                                       
CONECT   20   17   21                                                       
CONECT   21   17   20                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   50    0
END

COMPND    HMDB0258773
HETATM    1  C1  UNL     1       0.594   3.919   0.334  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.834   3.859   0.760  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.307   2.434   0.594  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.105   1.591   0.267  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.065   2.514   0.113  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.345   0.790  -0.983  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.579  -0.056  -0.770  1.00  0.00           C  
HETATM    8  N1  UNL     1      -1.597  -0.823   0.386  1.00  0.00           N  
HETATM    9  C8  UNL     1      -2.172  -2.108   0.374  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.668  -1.998   0.207  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.327  -1.387  -0.941  1.00  0.00           C  
HETATM   12  C11 UNL     1      -4.363  -2.917  -0.737  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.960  -0.377   1.553  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.192   0.577   1.339  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.444  -0.194   1.000  1.00  0.00           C  
HETATM   16  N2  UNL     1       1.776  -0.331  -0.335  1.00  0.00           N  
HETATM   17  C15 UNL     1       3.072  -0.100  -0.821  1.00  0.00           C  
HETATM   18  C16 UNL     1       4.178  -1.019  -0.484  1.00  0.00           C  
HETATM   19  C17 UNL     1       4.155  -2.456  -0.841  1.00  0.00           C  
HETATM   20  C18 UNL     1       4.143  -2.014   0.598  1.00  0.00           C  
HETATM   21  C19 UNL     1       0.768  -0.130  -1.321  1.00  0.00           C  
HETATM   22  H1  UNL     1       1.174   4.423   1.153  1.00  0.00           H  
HETATM   23  H2  UNL     1       0.761   4.560  -0.560  1.00  0.00           H  
HETATM   24  H3  UNL     1      -1.403   4.568   0.092  1.00  0.00           H  
HETATM   25  H4  UNL     1      -0.991   4.237   1.787  1.00  0.00           H  
HETATM   26  H5  UNL     1      -2.090   2.429  -0.167  1.00  0.00           H  
HETATM   27  H6  UNL     1      -1.754   2.126   1.563  1.00  0.00           H  
HETATM   28  H7  UNL     1       1.471   2.439  -0.914  1.00  0.00           H  
HETATM   29  H8  UNL     1       1.872   2.299   0.851  1.00  0.00           H  
HETATM   30  H9  UNL     1      -0.584   1.499  -1.798  1.00  0.00           H  
HETATM   31  H10 UNL     1      -1.559  -0.766  -1.655  1.00  0.00           H  
HETATM   32  H11 UNL     1      -2.486   0.547  -0.898  1.00  0.00           H  
HETATM   33  H12 UNL     1      -1.965  -2.641   1.346  1.00  0.00           H  
HETATM   34  H13 UNL     1      -1.733  -2.797  -0.395  1.00  0.00           H  
HETATM   35  H14 UNL     1      -4.178  -1.838   1.205  1.00  0.00           H  
HETATM   36  H15 UNL     1      -5.308  -0.872  -0.768  1.00  0.00           H  
HETATM   37  H16 UNL     1      -3.892  -1.126  -1.901  1.00  0.00           H  
HETATM   38  H17 UNL     1      -5.326  -3.332  -0.431  1.00  0.00           H  
HETATM   39  H18 UNL     1      -3.717  -3.547  -1.359  1.00  0.00           H  
HETATM   40  H19 UNL     1      -1.707   0.061   2.242  1.00  0.00           H  
HETATM   41  H20 UNL     1      -0.530  -1.262   2.106  1.00  0.00           H  
HETATM   42  H21 UNL     1       0.353   1.121   2.292  1.00  0.00           H  
HETATM   43  H22 UNL     1       1.260  -1.213   1.463  1.00  0.00           H  
HETATM   44  H23 UNL     1       2.303   0.220   1.582  1.00  0.00           H  
HETATM   45  H24 UNL     1       3.342   0.975  -0.655  1.00  0.00           H  
HETATM   46  H25 UNL     1       2.987  -0.141  -1.964  1.00  0.00           H  
HETATM   47  H26 UNL     1       5.206  -0.543  -0.635  1.00  0.00           H  
HETATM   48  H27 UNL     1       3.243  -2.966  -1.189  1.00  0.00           H  
HETATM   49  H28 UNL     1       5.090  -2.942  -1.170  1.00  0.00           H  
HETATM   50  H29 UNL     1       3.251  -2.282   1.183  1.00  0.00           H  
HETATM   51  H30 UNL     1       5.099  -2.191   1.194  1.00  0.00           H  
HETATM   52  H31 UNL     1       1.277   0.303  -2.232  1.00  0.00           H  
HETATM   53  H32 UNL     1       0.402  -1.123  -1.660  1.00  0.00           H  
CONECT    1    2    5   22   23
CONECT    2    3   24   25
CONECT    3    4   26   27
CONECT    4    5    6   14
CONECT    5   28   29
CONECT    6    7   21   30
CONECT    7    8   31   32
CONECT    8    9   13
CONECT    9   10   33   34
CONECT   10   11   12   35
CONECT   11   12   36   37
CONECT   12   38   39
CONECT   13   14   40   41
CONECT   14   15   42
CONECT   15   16   43   44
CONECT   16   17   21
CONECT   17   18   45   46
CONECT   18   19   20   47
CONECT   19   20   48   49
CONECT   20   50   51
CONECT   21   52   53
END

HMDB0258773
     RDKit          3D
Tedisamil
 53 57  0  0  0  0  0  0  0  0999 V2000
    0.5942    3.9185    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8341    3.8587    0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070    2.4343    0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1047    1.5910    0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648    2.5137    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3446    0.7905   -0.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5794   -0.0559   -0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5969   -0.8230    0.3862 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1716   -2.1082    0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6677   -1.9976    0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3268   -1.3869   -0.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3634   -2.9170   -0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9597   -0.3772    1.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1923    0.5769    1.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441   -0.1943    0.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7764   -0.3314   -0.3350 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0718   -0.1002   -0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1777   -1.0186   -0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1545   -2.4555   -0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1434   -2.0143    0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682   -0.1298   -1.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1739    4.4235    1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7612    4.5603   -0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4029    4.5680    0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9912    4.2366    1.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0899    2.4294   -0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7542    2.1261    1.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4715    2.4394   -0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8722    2.2994    0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5836    1.4994   -1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588   -0.7661   -1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4863    0.5473   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9655   -2.6407    1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7327   -2.7968   -0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1784   -1.8380    1.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3076   -0.8724   -0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8925   -1.1260   -1.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3258   -3.3324   -0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7174   -3.5470   -1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7069    0.0605    2.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5304   -1.2616    2.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3525    1.1206    2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601   -1.2135    1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3030    0.2196    1.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3417    0.9745   -0.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870   -0.1406   -1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060   -0.5428   -0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2434   -2.9657   -1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905   -2.9417   -1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2514   -2.2824    1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0989   -2.1906    1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773    0.3032   -2.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4018   -1.1230   -1.6605 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
  4  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  1  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 16 21  1  0
  5  1  1  0
 21  6  1  0
 14  4  1  0
 20 18  1  0
 12 10  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,7-Di-(cyclopropylmethyl)-9,9-tetramethylene-3,7-diazabicyclo(3.3.1)nonane	MeSH

Chemical Formula

C₁₉H₃₂N₂

Average Molecular Weight

288.4708

Monoisotopic Molecular Weight

288.256549034

IUPAC Name

3,7-bis(cyclopropylmethyl)-3,7-diazaspiro[bicyclo[3.3.1]nonane-9,1'-cyclopentane]

Traditional Name

tedisamil

CAS Registry Number

Not Available

SMILES

C(C1CC1)N1CC2CN(CC3CC3)CC(C1)C21CCCC1

InChI Identifier

InChI=1S/C19H32N2/c1-2-8-19(7-1)17-11-20(9-15-3-4-15)12-18(19)14-21(13-17)10-16-5-6-16/h15-18H,1-14H2

InChI Key

CTIRHWCPXYGDGF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azaspirodecane derivatives

Sub Class

Not Available

Direct Parent

Azaspirodecane derivatives

Alternative Parents

Substituents

Azaspirodecane
Piperidine
Tertiary aliphatic amine
Tertiary amine
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	3.54	ALOGPS
logP	2.78	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Basic)	9.56	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	6.48 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	88.51 m³·mol⁻¹	ChemAxon
Polarizability	35.69 Å³	ChemAxon
Number of Rings	5	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-2H]-	204.525	30932474
DeepCCS	[M+Na]+	179.849	30932474
AllCCS	[M+H]+	174.0	32859911
AllCCS	[M+H-H2O]+	171.1	32859911
AllCCS	[M+NH4]+	176.7	32859911
AllCCS	[M+Na]+	177.5	32859911
AllCCS	[M-H]-	173.5	32859911
AllCCS	[M+Na-2H]-	173.4	32859911
AllCCS	[M+HCOO]-	173.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tedisamil	C(C1CC1)N1CC2CN(CC3CC3)CC(C1)C21CCCC1	2506.4	Standard polar	33892256
Tedisamil	C(C1CC1)N1CC2CN(CC3CC3)CC(C1)C21CCCC1	2233.1	Standard non polar	33892256
Tedisamil	C(C1CC1)N1CC2CN(CC3CC3)CC(C1)C21CCCC1	2194.8	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 - Tedisamil GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4m-5090000000-de8bc4d98d09ff7cfe72	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tedisamil 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 - Tedisamil 10V, Positive-QTOF	splash10-000i-4090000000-b7d830e9256ad1a8e2de	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tedisamil 20V, Positive-QTOF	splash10-0a4i-9030000000-7c29398ead036a14b785	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tedisamil 40V, Positive-QTOF	splash10-0a4i-9000000000-a447534d3085458d1282	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tedisamil 10V, Negative-QTOF	splash10-000i-0090000000-76859e76c15744ffa1b1	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tedisamil 20V, Negative-QTOF	splash10-000i-0090000000-ac0974fe1f1f76772690	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tedisamil 40V, Negative-QTOF	splash10-004l-6960000000-794fc6e80506f789db0f	2017-07-26	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

DB06200

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

59237

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Tedisamil

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 Tedisamil (HMDB0258773)

MOL for HMDB0258773 (Tedisamil)

3D MOL for HMDB0258773 (Tedisamil)

3D SDF for HMDB0258773 (Tedisamil)

3D-SDF for HMDB0258773 (Tedisamil)

PDB for HMDB0258773 (Tedisamil)

3D PDB for HMDB0258773 (Tedisamil)

SMILES for HMDB0258773 (Tedisamil)

INCHI for HMDB0258773 (Tedisamil)

Structure for HMDB0258773 (Tedisamil)

3D Structure for HMDB0258773 (Tedisamil)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra