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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:23:18 UTC

Update Date

2021-09-26 23:09:19 UTC

HMDB ID

HMDB0254906

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Moxaprindine

Description

Moxaprindine belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring. Based on a literature review a significant number of articles have been published on Moxaprindine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Moxaprindine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Moxaprindine 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


  Mrv1652309112116232D          

 26 28  0  0  0  0            999 V2000
    3.1650   -3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795   -3.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5940   -3.4491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5940   -2.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3084   -2.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3084   -3.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0229   -3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7374   -3.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519   -3.4491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1663   -3.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9200   -3.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720   -4.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2970   -4.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7095   -4.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2970   -5.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720   -5.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0595   -4.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2526   -4.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6395   -5.2341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8549   -4.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519   -2.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7374   -2.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7374   -1.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519   -0.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1663   -1.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1663   -2.2116    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  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
M  END

HMDB0254906
     RDKit          3D
Moxaprindine
 58 60  0  0  0  0  0  0  0  0999 V2000
    6.4174    1.2889   -0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9833    1.2071   -1.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.5499   -0.1370 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9956    1.2714    1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768    0.3905    2.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9560    0.2272   -0.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7228   -0.1434   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6782   -0.5080   -1.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6131   -0.8229   -0.5272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177   -2.1668   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9615   -3.0050    0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3589   -4.3337    0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8344   -4.8645   -0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007   -4.0498   -1.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5024   -2.7272   -1.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3572    0.2177    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6350    0.0789    1.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177    1.1136    1.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1341    1.8118    2.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1653    2.7298    2.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7928    2.9598    1.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3964    2.2746    0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3585    1.3592    0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7292    0.4771   -0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6708    1.1780   -1.6714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4650    0.5941   -2.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6704    2.2530   -0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0031    1.3720   -1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8287    0.4097   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6090    2.2136   -1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8925    0.6066   -2.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2425    2.0994    0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9095    1.8174    1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0761    0.6038    3.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6570   -0.6975    1.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353    0.5366    2.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2597   -0.5844   -1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7110    1.0876   -1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515   -0.9932    0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3384    0.7231    0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555    0.3201   -1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9947   -1.3796   -1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936   -2.6828    1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3159   -4.9960    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418   -5.9114   -0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2855   -4.4808   -2.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5438   -2.0673   -2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8153    1.2091   -0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9904   -0.8893    1.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    0.4008    2.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6181    1.5987    3.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4659    3.2625    3.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6124    3.6944    1.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8956    2.4603   -0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3634   -0.4273   -0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5528    0.5701   -2.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4533    1.2262   -3.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2372   -0.4634   -2.8414 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  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  9 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 15 10  1  0
 24 16  1  0
 23 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 24 55  1  0
 26 56  1  0
 26 57  1  0
 26 58  1  0
M  END


  Mrv1652309112116232D          

 26 28  0  0  0  0            999 V2000
    3.1650   -3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795   -3.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5940   -3.4491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5940   -2.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3084   -2.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3084   -3.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0229   -3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7374   -3.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519   -3.4491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1663   -3.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9200   -3.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720   -4.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2970   -4.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7095   -4.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2970   -5.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720   -5.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0595   -4.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2526   -4.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6395   -5.2341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8549   -4.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519   -2.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7374   -2.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7374   -1.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519   -0.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1663   -1.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1663   -2.2116    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  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254906

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(CC)CCCN(C1CC2=CC=CC=C2C1OC)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H32N2O/c1-4-24(5-2)16-11-17-25(20-13-7-6-8-14-20)22-18-19-12-9-10-15-21(19)23(22)26-3/h6-10,12-15,22-23H,4-5,11,16-18H2,1-3H3

> <INCHI_KEY>
QQGGXAOUSKREAE-UHFFFAOYSA-N

> <FORMULA>
C23H32N2O

> <MOLECULAR_WEIGHT>
352.522

> <EXACT_MASS>
352.251463658

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
42.72960809428412

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[3-(diethylamino)propyl]-1-methoxy-N-phenyl-2,3-dihydro-1H-inden-2-amine

> <ALOGPS_LOGP>
5.40

> <JCHEM_LOGP>
4.710430100666667

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.938185637848944

> <JCHEM_POLAR_SURFACE_AREA>
15.71

> <JCHEM_REFRACTIVITY>
111.1744

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[3-(diethylamino)propyl]-1-methoxy-N-phenyl-2,3-dihydro-1H-inden-2-amine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0254906
     RDKit          3D
Moxaprindine
 58 60  0  0  0  0  0  0  0  0999 V2000
    6.4174    1.2889   -0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9833    1.2071   -1.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.5499   -0.1370 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9956    1.2714    1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768    0.3905    2.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9560    0.2272   -0.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7228   -0.1434   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6782   -0.5080   -1.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6131   -0.8229   -0.5272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177   -2.1668   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9615   -3.0050    0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3589   -4.3337    0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8344   -4.8645   -0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007   -4.0498   -1.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5024   -2.7272   -1.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3572    0.2177    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6350    0.0789    1.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177    1.1136    1.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1341    1.8118    2.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1653    2.7298    2.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7928    2.9598    1.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3964    2.2746    0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3585    1.3592    0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7292    0.4771   -0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6708    1.1780   -1.6714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4650    0.5941   -2.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6704    2.2530   -0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0031    1.3720   -1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8287    0.4097   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6090    2.2136   -1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8925    0.6066   -2.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2425    2.0994    0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9095    1.8174    1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0761    0.6038    3.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6570   -0.6975    1.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353    0.5366    2.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2597   -0.5844   -1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7110    1.0876   -1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515   -0.9932    0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3384    0.7231    0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555    0.3201   -1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9947   -1.3796   -1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936   -2.6828    1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3159   -4.9960    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418   -5.9114   -0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2855   -4.4808   -2.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5438   -2.0673   -2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8153    1.2091   -0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9904   -0.8893    1.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    0.4008    2.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6181    1.5987    3.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4659    3.2625    3.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6124    3.6944    1.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8956    2.4603   -0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3634   -0.4273   -0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5528    0.5701   -2.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4533    1.2262   -3.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2372   -0.4634   -2.8414 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  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  9 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 15 10  1  0
 24 16  1  0
 23 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 24 55  1  0
 26 56  1  0
 26 57  1  0
 26 58  1  0
M  END

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       5.908  -6.438   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.242  -7.208   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       8.575  -6.438   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       8.575  -4.898   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.909  -4.128   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.909  -7.208   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.243  -6.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.576  -7.208   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      13.910  -6.438   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      15.244  -7.208   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.651  -6.582   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.681  -7.726   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.221  -7.726   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.991  -9.060   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.221 -10.394   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.681 -10.394   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.911  -9.060   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.405  -8.740   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      14.260  -9.770   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      12.796  -9.294   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.910  -4.898   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.576  -4.128   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.576  -2.588   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.910  -1.818   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.244  -2.588   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.244  -4.128   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                                                       
CONECT    9    8   10   21                                                  
CONECT   10    9   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17   10   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21    9   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0254906
HETATM    1  C1  UNL     1       6.417   1.289  -0.772  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.983   1.207  -1.135  1.00  0.00           C  
HETATM    3  N1  UNL     1       4.131   0.550  -0.137  1.00  0.00           N  
HETATM    4  C3  UNL     1       3.996   1.271   1.062  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.477   0.390   2.168  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.956   0.227  -0.884  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.723  -0.143  -0.126  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.678  -0.508  -1.179  1.00  0.00           C  
HETATM    9  N2  UNL     1      -0.613  -0.823  -0.527  1.00  0.00           N  
HETATM   10  C8  UNL     1      -1.018  -2.167  -0.564  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.961  -3.005   0.521  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.359  -4.334   0.462  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.834  -4.865  -0.711  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.901  -4.050  -1.807  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.502  -2.727  -1.743  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.357   0.218   0.092  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.635   0.079   1.567  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.718   1.114   1.773  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.134   1.812   2.888  1.00  0.00           C  
HETATM   20  C18 UNL     1      -4.165   2.730   2.805  1.00  0.00           C  
HETATM   21  C19 UNL     1      -4.793   2.960   1.609  1.00  0.00           C  
HETATM   22  C20 UNL     1      -4.396   2.275   0.483  1.00  0.00           C  
HETATM   23  C21 UNL     1      -3.358   1.359   0.590  1.00  0.00           C  
HETATM   24  C22 UNL     1      -2.729   0.477  -0.464  1.00  0.00           C  
HETATM   25  O1  UNL     1      -2.671   1.178  -1.671  1.00  0.00           O  
HETATM   26  C23 UNL     1      -3.465   0.594  -2.632  1.00  0.00           C  
HETATM   27  H1  UNL     1       6.670   2.253  -0.253  1.00  0.00           H  
HETATM   28  H2  UNL     1       7.003   1.372  -1.733  1.00  0.00           H  
HETATM   29  H3  UNL     1       6.829   0.410  -0.249  1.00  0.00           H  
HETATM   30  H4  UNL     1       4.609   2.214  -1.386  1.00  0.00           H  
HETATM   31  H5  UNL     1       4.893   0.607  -2.067  1.00  0.00           H  
HETATM   32  H6  UNL     1       3.242   2.099   0.886  1.00  0.00           H  
HETATM   33  H7  UNL     1       4.909   1.817   1.380  1.00  0.00           H  
HETATM   34  H8  UNL     1       4.076   0.604   3.120  1.00  0.00           H  
HETATM   35  H9  UNL     1       3.657  -0.697   1.958  1.00  0.00           H  
HETATM   36  H10 UNL     1       2.435   0.537   2.423  1.00  0.00           H  
HETATM   37  H11 UNL     1       3.260  -0.584  -1.613  1.00  0.00           H  
HETATM   38  H12 UNL     1       2.711   1.088  -1.577  1.00  0.00           H  
HETATM   39  H13 UNL     1       1.851  -0.993   0.539  1.00  0.00           H  
HETATM   40  H14 UNL     1       1.338   0.723   0.464  1.00  0.00           H  
HETATM   41  H15 UNL     1       0.456   0.320  -1.874  1.00  0.00           H  
HETATM   42  H16 UNL     1       0.995  -1.380  -1.775  1.00  0.00           H  
HETATM   43  H17 UNL     1      -0.594  -2.683   1.458  1.00  0.00           H  
HETATM   44  H18 UNL     1      -1.316  -4.996   1.328  1.00  0.00           H  
HETATM   45  H19 UNL     1      -2.142  -5.911  -0.724  1.00  0.00           H  
HETATM   46  H20 UNL     1      -2.286  -4.481  -2.731  1.00  0.00           H  
HETATM   47  H21 UNL     1      -1.544  -2.067  -2.618  1.00  0.00           H  
HETATM   48  H22 UNL     1      -0.815   1.209  -0.005  1.00  0.00           H  
HETATM   49  H23 UNL     1      -1.990  -0.889   1.893  1.00  0.00           H  
HETATM   50  H24 UNL     1      -0.800   0.401   2.214  1.00  0.00           H  
HETATM   51  H25 UNL     1      -2.618   1.599   3.807  1.00  0.00           H  
HETATM   52  H26 UNL     1      -4.466   3.262   3.683  1.00  0.00           H  
HETATM   53  H27 UNL     1      -5.612   3.694   1.548  1.00  0.00           H  
HETATM   54  H28 UNL     1      -4.896   2.460  -0.446  1.00  0.00           H  
HETATM   55  H29 UNL     1      -3.363  -0.427  -0.584  1.00  0.00           H  
HETATM   56  H30 UNL     1      -4.553   0.570  -2.325  1.00  0.00           H  
HETATM   57  H31 UNL     1      -3.453   1.226  -3.568  1.00  0.00           H  
HETATM   58  H32 UNL     1      -3.237  -0.463  -2.841  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4    6
CONECT    4    5   32   33
CONECT    5   34   35   36
CONECT    6    7   37   38
CONECT    7    8   39   40
CONECT    8    9   41   42
CONECT    9   10   16
CONECT   10   11   11   15
CONECT   11   12   43
CONECT   12   13   13   44
CONECT   13   14   45
CONECT   14   15   15   46
CONECT   15   47
CONECT   16   17   24   48
CONECT   17   18   49   50
CONECT   18   19   19   23
CONECT   19   20   51
CONECT   20   21   21   52
CONECT   21   22   53
CONECT   22   23   23   54
CONECT   23   24
CONECT   24   25   55
CONECT   25   26
CONECT   26   56   57   58
END

HMDB0254906
     RDKit          3D
Moxaprindine
 58 60  0  0  0  0  0  0  0  0999 V2000
    6.4174    1.2889   -0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9833    1.2071   -1.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.5499   -0.1370 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9956    1.2714    1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768    0.3905    2.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9560    0.2272   -0.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7228   -0.1434   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6782   -0.5080   -1.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6131   -0.8229   -0.5272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177   -2.1668   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9615   -3.0050    0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3589   -4.3337    0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8344   -4.8645   -0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007   -4.0498   -1.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5024   -2.7272   -1.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3572    0.2177    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6350    0.0789    1.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177    1.1136    1.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1341    1.8118    2.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1653    2.7298    2.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7928    2.9598    1.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3964    2.2746    0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3585    1.3592    0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7292    0.4771   -0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6708    1.1780   -1.6714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4650    0.5941   -2.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6704    2.2530   -0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0031    1.3720   -1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8287    0.4097   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6090    2.2136   -1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8925    0.6066   -2.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2425    2.0994    0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9095    1.8174    1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0761    0.6038    3.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6570   -0.6975    1.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353    0.5366    2.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2597   -0.5844   -1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7110    1.0876   -1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515   -0.9932    0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3384    0.7231    0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555    0.3201   -1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9947   -1.3796   -1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936   -2.6828    1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3159   -4.9960    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418   -5.9114   -0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2855   -4.4808   -2.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5438   -2.0673   -2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8153    1.2091   -0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9904   -0.8893    1.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    0.4008    2.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6181    1.5987    3.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4659    3.2625    3.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6124    3.6944    1.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8956    2.4603   -0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3634   -0.4273   -0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5528    0.5701   -2.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4533    1.2262   -3.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2372   -0.4634   -2.8414 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
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  9 16  1  0
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  1 27  1  0
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  1 29  1  0
  2 30  1  0
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  4 32  1  0
  4 33  1  0
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 26 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N,N-Diethyl-n'-(1-methoxy-2-indanyl)-n'-phenyl-1,3-propanediamine	HMDB

Chemical Formula

C₂₃H₃₂N₂O

Average Molecular Weight

352.522

Monoisotopic Molecular Weight

352.251463658

IUPAC Name

N-[3-(diethylamino)propyl]-1-methoxy-N-phenyl-2,3-dihydro-1H-inden-2-amine

Traditional Name

N-[3-(diethylamino)propyl]-1-methoxy-N-phenyl-2,3-dihydro-1H-inden-2-amine

CAS Registry Number

Not Available

SMILES

CCN(CC)CCCN(C1CC2=CC=CC=C2C1OC)C1=CC=CC=C1

InChI Identifier

InChI=1S/C23H32N2O/c1-4-24(5-2)16-11-17-25(20-13-7-6-8-14-20)22-18-19-12-9-10-15-21(19)23(22)26-3/h6-10,12-15,22-23H,4-5,11,16-18H2,1-3H3

InChI Key

QQGGXAOUSKREAE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Indanes

Sub Class

Not Available

Direct Parent

Indanes

Alternative Parents

Substituents

Indane
Tertiary aliphatic/aromatic amine
Aniline or substituted anilines
Dialkylarylamine
Aralkylamine
Monocyclic benzene moiety
Tertiary amine
Tertiary aliphatic amine
Ether
Dialkyl ether
Amine
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	5.4	ALOGPS
logP	4.71	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	9.94	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	15.71 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	111.17 m³·mol⁻¹	ChemAxon
Polarizability	42.73 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	184.355	30932474
DeepCCS	[M-H]-	181.997	30932474
DeepCCS	[M-2H]-	215.335	30932474
DeepCCS	[M+Na]+	190.692	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	12.7776 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.14 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1886.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	222.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	208.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	168.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	108.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	471.0 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	452.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	132.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1179.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	429.3 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	1383.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	344.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	382.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	233.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	238.9 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	8.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Moxaprindine	CCN(CC)CCCN(C1CC2=CC=CC=C2C1OC)C1=CC=CC=C1	3383.6	Standard polar	33892256
Moxaprindine	CCN(CC)CCCN(C1CC2=CC=CC=C2C1OC)C1=CC=CC=C1	2556.3	Standard non polar	33892256
Moxaprindine	CCN(CC)CCCN(C1CC2=CC=CC=C2C1OC)C1=CC=CC=C1	2544.3	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 - Moxaprindine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4r-7494000000-1619f51354572c2d85bb	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Moxaprindine 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 - Moxaprindine 10V, Positive-QTOF	splash10-0udi-0009000000-e05d4cf96b128052639f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moxaprindine 20V, Positive-QTOF	splash10-0gis-1912000000-44332e2b3ae337b2db03	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moxaprindine 40V, Positive-QTOF	splash10-053i-9601000000-123dbc7950c404b84546	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moxaprindine 10V, Negative-QTOF	splash10-0udi-0009000000-2c41410d711f037f9a9d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moxaprindine 20V, Negative-QTOF	splash10-0udi-0269000000-6803ac0361e2494cca1b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moxaprindine 40V, Negative-QTOF	splash10-00di-0691000000-b7b655b5a511debd691e	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

61950

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

68699

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 Moxaprindine (HMDB0254906)

MOL for HMDB0254906 (Moxaprindine)

3D MOL for HMDB0254906 (Moxaprindine)

3D SDF for HMDB0254906 (Moxaprindine)

3D-SDF for HMDB0254906 (Moxaprindine)

PDB for HMDB0254906 (Moxaprindine)

3D PDB for HMDB0254906 (Moxaprindine)

SMILES for HMDB0254906 (Moxaprindine)

INCHI for HMDB0254906 (Moxaprindine)

Structure for HMDB0254906 (Moxaprindine)

3D Structure for HMDB0254906 (Moxaprindine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra