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Showing metabocard for Denaverine (HMDB0250996)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:09:36 UTC
Update Date2021-09-26 23:02:45 UTC
HMDB IDHMDB0250996
Secondary Accession NumbersNone
Metabolite Identification
Common NameDenaverine
DescriptionDenaverine, also known as spasmalgan, belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review a significant number of articles have been published on Denaverine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Denaverine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Denaverine 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0250996 (Denaverine)


  Mrv1652309112110092D          

 28 29  0  0  0  0            999 V2000
   -2.5855   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
Download

3D MOL for HMDB0250996 (Denaverine)

HMDB0250996
     RDKit          3D
Denaverine
 61 62  0  0  0  0  0  0  0  0999 V2000
   -2.6541    2.7341   -2.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6700    1.6594   -1.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8345    2.0858    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1539    2.7659    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4021    4.0279   -0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5830    0.9941    1.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4961    0.3917    1.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5155   -0.2877    0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4394    0.4667    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3026    1.6955   -0.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5043   -0.1109   -0.6594 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3697    0.6768   -1.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4443   -0.1540   -2.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2727   -0.8326   -1.1169 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2754   -1.6054   -1.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054    0.0565   -0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546   -0.7514    2.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4106   -1.5876    1.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1734   -1.9753    2.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8992   -1.5501    4.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8290   -0.7089    4.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0482   -0.3091    3.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8867   -1.5824    0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4013   -2.6505    0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7442   -3.8230    0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5618   -3.9231   -1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489   -2.8738   -1.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7058   -1.6827   -1.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2235    2.2424   -3.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8871    3.4931   -2.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6270    3.1013   -2.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6011    1.0159   -1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8550    0.9496   -1.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0391    2.8757    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0130    2.0711    0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3198    2.8968    1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4673    4.4923   -0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8999    4.7643    0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1923    3.9377   -1.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5224    0.3276    1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9116    1.5073    2.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849    1.1918   -2.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8815    1.3902   -0.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0509    0.5292   -2.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9653   -0.9553   -2.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2762   -1.3275   -2.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0994   -2.6959   -1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2990   -1.3215   -1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3646    0.8809   -0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2347    0.4352    0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7367   -0.4871    0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6290   -1.9314    0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0162   -2.6432    2.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5463   -1.8979    4.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6309   -0.3899    5.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7814    0.3530    3.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5480   -2.5752    1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1561   -4.6763    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8159   -4.8268   -1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9082   -2.9559   -2.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3178   -0.9175   -1.7939 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
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  8 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  8 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 22 17  1  0
 28 23  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 15 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 16 51  1  0
 18 52  1  0
 19 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
M  END
Download

3D SDF for HMDB0250996 (Denaverine)


  Mrv1652309112110092D          

 28 29  0  0  0  0            999 V2000
   -2.5855   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250996

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(CC)COC(C(=O)OCCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H33NO3/c1-5-20(6-2)19-28-24(21-13-9-7-10-14-21,22-15-11-8-12-16-22)23(26)27-18-17-25(3)4/h7-16,20H,5-6,17-19H2,1-4H3

> <INCHI_KEY>
FPTOUQZVCUIPHY-UHFFFAOYSA-N

> <FORMULA>
C24H33NO3

> <MOLECULAR_WEIGHT>
383.532

> <EXACT_MASS>
383.246043927

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
44.66899262181963

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(dimethylamino)ethyl 2-(2-ethylbutoxy)-2,2-diphenylacetate

> <ALOGPS_LOGP>
4.96

> <JCHEM_LOGP>
5.498652675999999

> <ALOGPS_LOGS>
-5.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.417970119934953

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
113.96770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(dimethylamino)ethyl (2-ethylbutoxy)diphenylacetate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0250996 (Denaverine)

HMDB0250996
     RDKit          3D
Denaverine
 61 62  0  0  0  0  0  0  0  0999 V2000
   -2.6541    2.7341   -2.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6700    1.6594   -1.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8345    2.0858    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1539    2.7659    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4021    4.0279   -0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5830    0.9941    1.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4961    0.3917    1.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5155   -0.2877    0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4394    0.4667    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3026    1.6955   -0.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5043   -0.1109   -0.6594 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3697    0.6768   -1.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4443   -0.1540   -2.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2727   -0.8326   -1.1169 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2754   -1.6054   -1.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054    0.0565   -0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546   -0.7514    2.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4106   -1.5876    1.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1734   -1.9753    2.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8992   -1.5501    4.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8290   -0.7089    4.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0482   -0.3091    3.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8867   -1.5824    0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4013   -2.6505    0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7442   -3.8230    0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5618   -3.9231   -1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489   -2.8738   -1.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7058   -1.6827   -1.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2235    2.2424   -3.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8871    3.4931   -2.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6270    3.1013   -2.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6011    1.0159   -1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8550    0.9496   -1.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0391    2.8757    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0130    2.0711    0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3198    2.8968    1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4673    4.4923   -0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8999    4.7643    0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1923    3.9377   -1.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5224    0.3276    1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9116    1.5073    2.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849    1.1918   -2.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8815    1.3902   -0.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0509    0.5292   -2.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9653   -0.9553   -2.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2762   -1.3275   -2.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0994   -2.6959   -1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2990   -1.3215   -1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3646    0.8809   -0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2347    0.4352    0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7367   -0.4871    0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6290   -1.9314    0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0162   -2.6432    2.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5463   -1.8979    4.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6309   -0.3899    5.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7814    0.3530    3.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5480   -2.5752    1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1561   -4.6763    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8159   -4.8268   -1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9082   -2.9559   -2.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3178   -0.9175   -1.7939 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
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  8 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  8 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 22 17  1  0
 28 23  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 15 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 16 51  1  0
 18 52  1  0
 19 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
M  END
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PDB for HMDB0250996 (Denaverine)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -4.826  -4.977   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.286  -4.977   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.516  -3.644   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.286  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.516  -0.976   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.976  -3.644   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.206  -2.310   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.874  -2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.644  -3.644   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       3.644  -0.976   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.184  -0.976   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.954   0.357   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       7.494   0.357   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       8.264   1.691   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.264  -0.976   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   15   21                                             
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15    8   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21    8   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END
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3D PDB for HMDB0250996 (Denaverine)

COMPND    HMDB0250996
HETATM    1  C1  UNL     1      -2.654   2.734  -2.336  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.670   1.659  -1.295  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.835   2.086   0.122  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.154   2.766   0.365  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.402   4.028  -0.386  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.583   0.994   1.136  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.496   0.392   1.329  1.00  0.00           O  
HETATM    8  C7  UNL     1      -0.515  -0.288   0.873  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.439   0.467   0.020  1.00  0.00           C  
HETATM   10  O2  UNL     1       0.303   1.695  -0.114  1.00  0.00           O  
HETATM   11  O3  UNL     1       1.504  -0.111  -0.659  1.00  0.00           O  
HETATM   12  C9  UNL     1       2.370   0.677  -1.452  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.444  -0.154  -2.091  1.00  0.00           C  
HETATM   14  N1  UNL     1       4.273  -0.833  -1.117  1.00  0.00           N  
HETATM   15  C11 UNL     1       5.275  -1.605  -1.814  1.00  0.00           C  
HETATM   16  C12 UNL     1       4.905   0.056  -0.189  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.355  -0.751   2.044  1.00  0.00           C  
HETATM   18  C14 UNL     1       1.411  -1.588   1.786  1.00  0.00           C  
HETATM   19  C15 UNL     1       2.173  -1.975   2.872  1.00  0.00           C  
HETATM   20  C16 UNL     1       1.899  -1.550   4.163  1.00  0.00           C  
HETATM   21  C17 UNL     1       0.829  -0.709   4.389  1.00  0.00           C  
HETATM   22  C18 UNL     1       0.048  -0.309   3.294  1.00  0.00           C  
HETATM   23  C19 UNL     1      -0.887  -1.582   0.196  1.00  0.00           C  
HETATM   24  C20 UNL     1      -1.401  -2.651   0.867  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.744  -3.823   0.236  1.00  0.00           C  
HETATM   26  C22 UNL     1      -1.562  -3.923  -1.122  1.00  0.00           C  
HETATM   27  C23 UNL     1      -1.049  -2.874  -1.827  1.00  0.00           C  
HETATM   28  C24 UNL     1      -0.706  -1.683  -1.154  1.00  0.00           C  
HETATM   29  H1  UNL     1      -2.223   2.242  -3.267  1.00  0.00           H  
HETATM   30  H2  UNL     1      -1.887   3.493  -2.080  1.00  0.00           H  
HETATM   31  H3  UNL     1      -3.627   3.101  -2.640  1.00  0.00           H  
HETATM   32  H4  UNL     1      -3.601   1.016  -1.592  1.00  0.00           H  
HETATM   33  H5  UNL     1      -1.855   0.950  -1.500  1.00  0.00           H  
HETATM   34  H6  UNL     1      -2.039   2.876   0.383  1.00  0.00           H  
HETATM   35  H7  UNL     1      -5.013   2.071   0.087  1.00  0.00           H  
HETATM   36  H8  UNL     1      -4.320   2.897   1.474  1.00  0.00           H  
HETATM   37  H9  UNL     1      -3.467   4.492  -0.740  1.00  0.00           H  
HETATM   38  H10 UNL     1      -4.900   4.764   0.350  1.00  0.00           H  
HETATM   39  H11 UNL     1      -5.192   3.938  -1.187  1.00  0.00           H  
HETATM   40  H12 UNL     1      -3.522   0.328   1.007  1.00  0.00           H  
HETATM   41  H13 UNL     1      -2.912   1.507   2.141  1.00  0.00           H  
HETATM   42  H14 UNL     1       1.785   1.192  -2.223  1.00  0.00           H  
HETATM   43  H15 UNL     1       2.882   1.390  -0.762  1.00  0.00           H  
HETATM   44  H16 UNL     1       4.051   0.529  -2.730  1.00  0.00           H  
HETATM   45  H17 UNL     1       2.965  -0.955  -2.707  1.00  0.00           H  
HETATM   46  H18 UNL     1       5.276  -1.328  -2.875  1.00  0.00           H  
HETATM   47  H19 UNL     1       5.099  -2.696  -1.684  1.00  0.00           H  
HETATM   48  H20 UNL     1       6.299  -1.322  -1.432  1.00  0.00           H  
HETATM   49  H21 UNL     1       5.365   0.881  -0.760  1.00  0.00           H  
HETATM   50  H22 UNL     1       4.235   0.435   0.601  1.00  0.00           H  
HETATM   51  H23 UNL     1       5.737  -0.487   0.306  1.00  0.00           H  
HETATM   52  H24 UNL     1       1.629  -1.931   0.760  1.00  0.00           H  
HETATM   53  H25 UNL     1       3.016  -2.643   2.663  1.00  0.00           H  
HETATM   54  H26 UNL     1       2.546  -1.898   4.974  1.00  0.00           H  
HETATM   55  H27 UNL     1       0.631  -0.390   5.392  1.00  0.00           H  
HETATM   56  H28 UNL     1      -0.781   0.353   3.528  1.00  0.00           H  
HETATM   57  H29 UNL     1      -1.548  -2.575   1.946  1.00  0.00           H  
HETATM   58  H30 UNL     1      -2.156  -4.676   0.776  1.00  0.00           H  
HETATM   59  H31 UNL     1      -1.816  -4.827  -1.670  1.00  0.00           H  
HETATM   60  H32 UNL     1      -0.908  -2.956  -2.885  1.00  0.00           H  
HETATM   61  H33 UNL     1      -0.318  -0.917  -1.794  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4    6   34
CONECT    4    5   35   36
CONECT    5   37   38   39
CONECT    6    7   40   41
CONECT    7    8
CONECT    8    9   17   23
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   13   42   43
CONECT   13   14   44   45
CONECT   14   15   16
CONECT   15   46   47   48
CONECT   16   49   50   51
CONECT   17   18   18   22
CONECT   18   19   52
CONECT   19   20   20   53
CONECT   20   21   54
CONECT   21   22   22   55
CONECT   22   56
CONECT   23   24   24   28
CONECT   24   25   57
CONECT   25   26   26   58
CONECT   26   27   59
CONECT   27   28   28   60
CONECT   28   61
END
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SMILES for HMDB0250996 (Denaverine)

CCC(CC)COC(C(=O)OCCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
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INCHI for HMDB0250996 (Denaverine)

InChI=1S/C24H33NO3/c1-5-20(6-2)19-28-24(21-13-9-7-10-14-21,22-15-11-8-12-16-22)23(26)27-18-17-25(3)4/h7-16,20H,5-6,17-19H2,1-4H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
SpasmalganHMDB
Denaverine hydrochlorideHMDB
Chemical FormulaC24H33NO3
Average Molecular Weight383.532
Monoisotopic Molecular Weight383.246043927
IUPAC Name2-(dimethylamino)ethyl 2-(2-ethylbutoxy)-2,2-diphenylacetate
Traditional Name2-(dimethylamino)ethyl (2-ethylbutoxy)diphenylacetate
CAS Registry NumberNot Available
SMILES
CCC(CC)COC(C(=O)OCCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C24H33NO3/c1-5-20(6-2)19-28-24(21-13-9-7-10-14-21,22-15-11-8-12-16-22)23(26)27-18-17-25(3)4/h7-16,20H,5-6,17-19H2,1-4H3
InChI KeyFPTOUQZVCUIPHY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylmethanes
Direct ParentDiphenylmethanes
Alternative Parents
Substituents
  • Diphenylmethane
  • Benzylether
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Tertiary amine
  • Tertiary aliphatic amine
  • Carboxylic acid derivative
  • Dialkyl ether
  • Ether
  • Monocarboxylic acid or derivatives
  • Organic oxide
  • Organic nitrogen compound
  • Organopnictogen compound
  • Amine
  • Carbonyl group
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP4.96ALOGPS
logP5.5ChemAxon
logS-5.6ALOGPS
pKa (Strongest Basic)8.42ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area38.77 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity113.97 m³·mol⁻¹ChemAxon
Polarizability44.67 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+194.8830932474
DeepCCS[M-H]-192.28130932474
DeepCCS[M-2H]-227.20530932474
DeepCCS[M+Na]+203.49630932474
AllCCS[M+H]+193.832859911
AllCCS[M+H-H2O]+191.232859911
AllCCS[M+NH4]+196.332859911
AllCCS[M+Na]+197.032859911
AllCCS[M-H]-198.332859911
AllCCS[M+Na-2H]-199.232859911
AllCCS[M+HCOO]-200.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DenaverineCCC(CC)COC(C(=O)OCCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C13070.8Standard polar33892256
DenaverineCCC(CC)COC(C(=O)OCCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C12491.0Standard non polar33892256
DenaverineCCC(CC)COC(C(=O)OCCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C12429.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Denaverine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0aor-9650000000-3bfdd240649bd8ef572c2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Denaverine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Denaverine 10V, Positive-QTOFsplash10-0f89-3029000000-0cd7cc7e33c29204f2d82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Denaverine 20V, Positive-QTOFsplash10-0pk9-5294000000-7589fe39f719f96943022021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Denaverine 40V, Positive-QTOFsplash10-0a4i-9400000000-d76dc68cdc00f3344f4d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Denaverine 10V, Negative-QTOFsplash10-014i-0192000000-db31d53fd31a9b9bd55f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Denaverine 20V, Negative-QTOFsplash10-00lr-3960000000-de2873c7ff39c9167b192021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Denaverine 40V, Negative-QTOFsplash10-003r-2490000000-aabd9840b9ceda730c412021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID64278
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDenaverine
METLIN IDNot Available
PubChem Compound71130
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]