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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:17:26 UTC

Update Date

2021-09-26 23:03:53 UTC

HMDB ID

HMDB0251715

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Efonidipine

Description

Efonidipine belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine. Efonidipine is a drug which is used for the treatment of hypertension. Efonidipine is a moderately basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Efonidipine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Efonidipine 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


  Mrv1572010231512302D          

 45 49  0  0  0  0            999 V2000
   -3.1853    0.8125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1853   -0.0161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8955    1.2213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1853    1.6411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766    1.2213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3336   -0.0161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3336   -2.5019    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4950   -1.1783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7432    2.4697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3336   -1.6733    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5290    0.8554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859    1.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7432    0.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0330    1.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859    2.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7432   -0.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0330    2.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3336    0.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6381   -0.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0330   -0.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9279   -0.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6381    0.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859   -0.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1853    2.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0330   -1.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3336    2.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859   -1.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7432   -1.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3806   -0.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3376    0.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1192    0.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8186    1.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5290    0.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2715    1.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6813    1.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9710    0.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2284   -1.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8186   -1.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5290   -1.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3806    0.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -0.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3806    0.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1 12  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  5 18  1  0  0  0  0
  5 31  1  0  0  0  0
  6 18  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
 10 25  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 24  1  0  0  0  0
 16 20  1  0  0  0  0
 16 23  2  0  0  0  0
 17 26  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 25  2  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 28  2  0  0  0  0
 31 32  1  0  0  0  0
 33 36  2  0  0  0  0
 33 37  1  0  0  0  0
 34 35  1  0  0  0  0
 35 38  2  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  2  0  0  0  0
 38 43  1  0  0  0  0
 39 44  2  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
 43 45  2  0  0  0  0
 44 45  1  0  0  0  0
M  CHG  2   7  -1  10   1
M  END

HMDB0251715
     RDKit          3D
Efonidipine
 83 87  0  0  0  0  0  0  0  0999 V2000
    0.3855   -1.1315   -2.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8966   -0.9294   -1.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0770    0.0603   -0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0301    1.0258   -0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557    2.0058    0.2454 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222    0.9538   -1.1276 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1699    1.9927   -0.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5015    1.8670   -1.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    0.7659   -1.0772 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1437   -0.6234   -1.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3714   -1.4429   -1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5093   -2.0320    0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6141   -2.7822    0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3850   -1.6240   -1.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5222    1.0401   -0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4849    0.9832    1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    1.2523    1.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8166    1.5721    1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8605    1.6309   -0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6956    1.3595   -0.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3747    0.2446   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0851    0.3222    1.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655    1.4608    2.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0888    1.5306    3.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5279    0.4335    4.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2344   -0.7288    3.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6545   -1.8399    4.0899 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.4077   -2.8558    3.4178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3666   -1.8217    5.4238 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.5241   -0.7425    2.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3630   -0.7641   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9914   -0.6830    0.4466 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.9933   -1.7914    1.4723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2108   -0.9716   -0.6552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6846    0.2020   -1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0695    1.1913   -0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7334    2.3730   -0.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0390    0.6262    0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8448    1.7271    0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1707    0.7761    1.2584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1454   -1.7335   -1.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2203   -2.7481   -1.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9267   -1.8885   -1.9004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2741   -1.9742   -3.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129   -1.3004   -1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5653   -0.2015   -2.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6467    2.9256   -1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354    2.0882    0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2718   -1.0603   -0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9646   -0.7176   -2.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7394   -1.9151    0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6879   -3.2299    1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4902   -3.5363   -0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2838   -2.4996   -2.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2786   -1.1583   -2.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5730    0.7346    1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6340    1.2114    2.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7135    1.7788    1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3087    2.4241    4.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3016    0.4592    5.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9056    0.6669   -1.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4964    1.9502   -1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1932    3.0786   -0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4330   -0.3574    0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9098    1.3152    0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5331    0.5952    1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1665    2.5218    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1909    2.2137   -0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9405   -2.3530   -2.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7563   -3.0167   -0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7635   -2.6645   -2.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  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  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  3 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 28 32  2  0
 23 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 41 42  1  0
 33 43  2  0
 43 44  1  0
 43 45  1  0
 45  2  1  0
 16 11  1  0
 22 17  1  0
 32 24  1  0
 42 34  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
  8 52  1  0
 10 53  1  0
 10 54  1  0
 12 55  1  0
 13 56  1  0
 14 57  1  0
 15 58  1  0
 16 59  1  0
 18 60  1  0
 19 61  1  0
 20 62  1  0
 21 63  1  0
 22 64  1  0
 23 65  1  0
 25 66  1  0
 26 67  1  0
 27 68  1  0
 32 69  1  0
 37 70  1  0
 37 71  1  0
 39 72  1  0
 39 73  1  0
 39 74  1  0
 40 75  1  0
 40 76  1  0
 40 77  1  0
 41 78  1  0
 41 79  1  0
 44 80  1  0
 44 81  1  0
 44 82  1  0
 45 83  1  0
M  CHG  2  29   1  31  -1
M  END


  Mrv1572010231512302D          

 45 49  0  0  0  0            999 V2000
   -3.1853    0.8125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1853   -0.0161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8955    1.2213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1853    1.6411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766    1.2213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3336   -2.5019    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4950   -1.1783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7432    2.4697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3336   -1.6733    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5290    0.8554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859    1.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7432    0.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0330    1.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859    2.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0330    2.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3336    0.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6381   -0.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0330   -0.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9279   -0.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6381    0.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859   -0.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1853    2.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0330   -1.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3336    2.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859   -1.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7432   -1.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3806   -0.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3376    0.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1192    0.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8186    1.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5290    0.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2715    1.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9710    0.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2284   -0.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8186   -0.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813    1.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9710    0.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2284   -1.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8186   -1.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5290   -1.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3806    0.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -0.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3806    0.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1 12  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  5 18  1  0  0  0  0
  5 31  1  0  0  0  0
  6 18  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
 10 25  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 24  1  0  0  0  0
 16 20  1  0  0  0  0
 16 23  2  0  0  0  0
 17 26  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 25  2  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 28  2  0  0  0  0
 31 32  1  0  0  0  0
 33 36  2  0  0  0  0
 33 37  1  0  0  0  0
 34 35  1  0  0  0  0
 35 38  2  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  2  0  0  0  0
 38 43  1  0  0  0  0
 39 44  2  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
 43 45  2  0  0  0  0
 44 45  1  0  0  0  0
M  CHG  2   7  -1  10   1
M  END
> <DATABASE_ID>
HMDB0251715

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H38N3O7P/c1-24-30(33(38)42-19-18-36(28-15-9-6-10-16-28)21-26-12-7-5-8-13-26)31(27-14-11-17-29(20-27)37(39)40)32(25(2)35-24)45(41)43-22-34(3,4)23-44-45/h5-17,20,31,35H,18-19,21-23H2,1-4H3

> <INCHI_KEY>
NSVFSAJIGAJDMR-UHFFFAOYSA-N

> <FORMULA>
C34H38N3O7P

> <MOLECULAR_WEIGHT>
631.666

> <EXACT_MASS>
631.244737574

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
64.96417822259099

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[benzyl(phenyl)amino]ethyl 5-(5,5-dimethyl-2-oxo-1,3,2λ⁵-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
5.443370372000003

> <ALOGPS_LOGS>
-6.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.490358417518895

> <JCHEM_PKA_STRONGEST_BASIC>
2.3323812981454655

> <JCHEM_POLAR_SURFACE_AREA>
120.24000000000001

> <JCHEM_REFRACTIVITY>
175.4000999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.48e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
efonidipine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251715
     RDKit          3D
Efonidipine
 83 87  0  0  0  0  0  0  0  0999 V2000
    0.3855   -1.1315   -2.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8966   -0.9294   -1.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0770    0.0603   -0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0301    1.0258   -0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557    2.0058    0.2454 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222    0.9538   -1.1276 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1699    1.9927   -0.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5015    1.8670   -1.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    0.7659   -1.0772 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1437   -0.6234   -1.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3714   -1.4429   -1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5093   -2.0320    0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6141   -2.7822    0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6132   -2.9485   -0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5109   -2.3798   -1.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3850   -1.6240   -1.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5222    1.0401   -0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4849    0.9832    1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    1.2523    1.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8166    1.5721    1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8605    1.6309   -0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6956    1.3595   -0.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3747    0.2446   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0851    0.3222    1.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655    1.4608    2.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0888    1.5306    3.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5279    0.4335    4.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2344   -0.7288    3.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6545   -1.8399    4.0899 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.4077   -2.8558    3.4178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3666   -1.8217    5.4238 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.5241   -0.7425    2.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3630   -0.7641   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9914   -0.6830    0.4466 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.9933   -1.7914    1.4723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2108   -0.9716   -0.6552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6846    0.2020   -1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0695    1.1913   -0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7334    2.3730   -0.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0390    0.6262    0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8448    1.7271    0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1707    0.7761    1.2584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1454   -1.7335   -1.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2203   -2.7481   -1.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9267   -1.8885   -1.9004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2741   -1.9742   -3.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129   -1.3004   -1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5653   -0.2015   -2.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6467    2.9256   -1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354    2.0882    0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4652    1.9171   -2.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0688    2.8288   -1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2718   -1.0603   -0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9646   -0.7176   -2.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7394   -1.9151    0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6879   -3.2299    1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4902   -3.5363   -0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2838   -2.4996   -2.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2786   -1.1583   -2.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5730    0.7346    1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6340    1.2114    2.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7135    1.7788    1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7900    1.8828   -0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7531    1.4115   -1.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7557    1.2670   -0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7991    2.3154    1.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3087    2.4241    4.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3016    0.4592    5.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3104   -1.6296    1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5644   -0.0791   -1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9056    0.6669   -1.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4964    1.9502   -1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1932    3.0786   -0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9487    2.8545   -1.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4330   -0.3574    0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9098    1.3152    0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5331    0.5952    1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1665    2.5218    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1909    2.2137   -0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9405   -2.3530   -2.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7734   -3.6810   -1.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7563   -3.0167   -0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7635   -2.6645   -2.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  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  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  3 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 28 32  2  0
 23 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 41 42  1  0
 33 43  2  0
 43 44  1  0
 43 45  1  0
 45  2  1  0
 16 11  1  0
 22 17  1  0
 32 24  1  0
 42 34  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
  8 52  1  0
 10 53  1  0
 10 54  1  0
 12 55  1  0
 13 56  1  0
 14 57  1  0
 15 58  1  0
 16 59  1  0
 18 60  1  0
 19 61  1  0
 20 62  1  0
 21 63  1  0
 22 64  1  0
 23 65  1  0
 25 66  1  0
 26 67  1  0
 27 68  1  0
 32 69  1  0
 37 70  1  0
 37 71  1  0
 39 72  1  0
 39 73  1  0
 39 74  1  0
 40 75  1  0
 40 76  1  0
 40 77  1  0
 41 78  1  0
 41 79  1  0
 44 80  1  0
 44 81  1  0
 44 82  1  0
 45 83  1  0
M  CHG  2  29   1  31  -1
M  END

HEADER    PROTEIN                                 23-OCT-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-OCT-15         0                                  
HETATM    1  P   UNK     0      -5.946   1.517   0.000  0.00  0.00           P+0
HETATM    2  O   UNK     0      -5.946  -0.030   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      -7.272   2.280   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -5.946   3.063   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.703   2.280   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -0.623  -0.030   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -0.623  -4.670   0.000  0.00  0.00           O-1
HETATM    8  O   UNK     0       0.924  -2.200   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      -3.254   4.610   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      -0.623  -3.124   0.000  0.00  0.00           N+1
HETATM   11  N   UNK     0       4.721   1.597   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -4.640   2.280   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.254   1.517   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.928   2.280   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.640   3.827   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.254  -0.030   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.928   3.827   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.623   1.517   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.658  -0.030   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.928  -0.814   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.332  -0.814   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.658   1.517   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.640  -0.814   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.946   4.610   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.928  -2.360   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.623   4.670   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.640  -2.360   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.254  -3.124   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -10.044  -0.814   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.964   0.733   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.089   1.517   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.395   2.360   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.721   0.050   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.107   2.280   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.412   1.597   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.026  -0.733   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.395  -0.733   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.738   2.280   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.412   0.050   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.026  -2.280   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.395  -2.280   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.721  -3.043   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.044   1.517   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.738  -0.733   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.044   0.050   0.000  0.00  0.00           C+0
CONECT    1    2    3    4   12                                             
CONECT    2    1   21                                                       
CONECT    3    1   22                                                       
CONECT    4    1                                                            
CONECT    5   18   31                                                       
CONECT    6   18                                                            
CONECT    7   10                                                            
CONECT    8   10                                                            
CONECT    9   15   17                                                       
CONECT   10    7    8   25                                                  
CONECT   11   32   33   34                                                  
CONECT   12    1   13   15                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13   17   18                                                  
CONECT   15    9   12   24                                                  
CONECT   16   13   20   23                                                  
CONECT   17    9   14   26                                                  
CONECT   18    5    6   14                                                  
CONECT   19   21   22   29   30                                             
CONECT   20   16   25                                                       
CONECT   21    2   19                                                       
CONECT   22    3   19                                                       
CONECT   23   16   27                                                       
CONECT   24   15                                                            
CONECT   25   10   20   28                                                  
CONECT   26   17                                                            
CONECT   27   23   28                                                       
CONECT   28   25   27                                                       
CONECT   29   19                                                            
CONECT   30   19                                                            
CONECT   31    5   32                                                       
CONECT   32   11   31                                                       
CONECT   33   11   36   37                                                  
CONECT   34   11   35                                                       
CONECT   35   34   38   39                                                  
CONECT   36   33   40                                                       
CONECT   37   33   41                                                       
CONECT   38   35   43                                                       
CONECT   39   35   44                                                       
CONECT   40   36   42                                                       
CONECT   41   37   42                                                       
CONECT   42   40   41                                                       
CONECT   43   38   45                                                       
CONECT   44   39   45                                                       
CONECT   45   43   44                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

COMPND    HMDB0251715
HETATM    1  C1  UNL     1       0.385  -1.132  -2.400  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.897  -0.929  -1.648  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.077   0.060  -0.807  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.030   1.026  -0.552  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.256   2.006   0.245  1.00  0.00           O  
HETATM    6  O2  UNL     1       1.222   0.954  -1.128  1.00  0.00           O  
HETATM    7  C5  UNL     1       2.170   1.993  -0.820  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.502   1.867  -1.404  1.00  0.00           C  
HETATM    9  N1  UNL     1       4.330   0.766  -1.077  1.00  0.00           N  
HETATM   10  C7  UNL     1       4.144  -0.623  -1.404  1.00  0.00           C  
HETATM   11  C8  UNL     1       5.371  -1.443  -1.071  1.00  0.00           C  
HETATM   12  C9  UNL     1       5.509  -2.032   0.164  1.00  0.00           C  
HETATM   13  C10 UNL     1       6.614  -2.782   0.497  1.00  0.00           C  
HETATM   14  C11 UNL     1       7.613  -2.948  -0.435  1.00  0.00           C  
HETATM   15  C12 UNL     1       7.511  -2.380  -1.668  1.00  0.00           C  
HETATM   16  C13 UNL     1       6.385  -1.624  -1.986  1.00  0.00           C  
HETATM   17  C14 UNL     1       5.522   1.040  -0.309  1.00  0.00           C  
HETATM   18  C15 UNL     1       5.485   0.983   1.059  1.00  0.00           C  
HETATM   19  C16 UNL     1       6.648   1.252   1.807  1.00  0.00           C  
HETATM   20  C17 UNL     1       7.817   1.572   1.145  1.00  0.00           C  
HETATM   21  C18 UNL     1       7.861   1.631  -0.227  1.00  0.00           C  
HETATM   22  C19 UNL     1       6.696   1.359  -0.929  1.00  0.00           C  
HETATM   23  C20 UNL     1      -2.375   0.245  -0.058  1.00  0.00           C  
HETATM   24  C21 UNL     1      -2.085   0.322   1.415  1.00  0.00           C  
HETATM   25  C22 UNL     1      -2.365   1.461   2.138  1.00  0.00           C  
HETATM   26  C23 UNL     1      -2.089   1.531   3.509  1.00  0.00           C  
HETATM   27  C24 UNL     1      -1.528   0.433   4.126  1.00  0.00           C  
HETATM   28  C25 UNL     1      -1.234  -0.729   3.421  1.00  0.00           C  
HETATM   29  N2  UNL     1      -0.654  -1.840   4.090  1.00  0.00           N1+
HETATM   30  O3  UNL     1      -0.408  -2.856   3.418  1.00  0.00           O  
HETATM   31  O4  UNL     1      -0.367  -1.822   5.424  1.00  0.00           O1-
HETATM   32  C26 UNL     1      -1.524  -0.742   2.089  1.00  0.00           C  
HETATM   33  C27 UNL     1      -3.363  -0.764  -0.370  1.00  0.00           C  
HETATM   34  P1  UNL     1      -4.991  -0.683   0.447  1.00  0.00           P  
HETATM   35  O5  UNL     1      -4.993  -1.791   1.472  1.00  0.00           O  
HETATM   36  O6  UNL     1      -6.211  -0.972  -0.655  1.00  0.00           O  
HETATM   37  C28 UNL     1      -6.685   0.202  -1.226  1.00  0.00           C  
HETATM   38  C29 UNL     1      -7.070   1.191  -0.164  1.00  0.00           C  
HETATM   39  C30 UNL     1      -7.733   2.373  -0.883  1.00  0.00           C  
HETATM   40  C31 UNL     1      -8.039   0.626   0.846  1.00  0.00           C  
HETATM   41  C32 UNL     1      -5.845   1.727   0.504  1.00  0.00           C  
HETATM   42  O7  UNL     1      -5.171   0.776   1.258  1.00  0.00           O  
HETATM   43  C33 UNL     1      -3.145  -1.733  -1.212  1.00  0.00           C  
HETATM   44  C34 UNL     1      -4.220  -2.748  -1.488  1.00  0.00           C  
HETATM   45  N3  UNL     1      -1.927  -1.888  -1.900  1.00  0.00           N  
HETATM   46  H1  UNL     1       0.274  -1.974  -3.125  1.00  0.00           H  
HETATM   47  H2  UNL     1       1.213  -1.300  -1.700  1.00  0.00           H  
HETATM   48  H3  UNL     1       0.565  -0.201  -2.972  1.00  0.00           H  
HETATM   49  H4  UNL     1       1.647   2.926  -1.191  1.00  0.00           H  
HETATM   50  H5  UNL     1       2.135   2.088   0.282  1.00  0.00           H  
HETATM   51  H6  UNL     1       3.465   1.917  -2.552  1.00  0.00           H  
HETATM   52  H7  UNL     1       4.069   2.829  -1.175  1.00  0.00           H  
HETATM   53  H8  UNL     1       3.272  -1.060  -0.867  1.00  0.00           H  
HETATM   54  H9  UNL     1       3.965  -0.718  -2.478  1.00  0.00           H  
HETATM   55  H10 UNL     1       4.739  -1.915   0.908  1.00  0.00           H  
HETATM   56  H11 UNL     1       6.688  -3.230   1.476  1.00  0.00           H  
HETATM   57  H12 UNL     1       8.490  -3.536  -0.189  1.00  0.00           H  
HETATM   58  H13 UNL     1       8.284  -2.500  -2.409  1.00  0.00           H  
HETATM   59  H14 UNL     1       6.279  -1.158  -2.965  1.00  0.00           H  
HETATM   60  H15 UNL     1       4.573   0.735   1.552  1.00  0.00           H  
HETATM   61  H16 UNL     1       6.634   1.211   2.887  1.00  0.00           H  
HETATM   62  H17 UNL     1       8.713   1.779   1.753  1.00  0.00           H  
HETATM   63  H18 UNL     1       8.790   1.883  -0.683  1.00  0.00           H  
HETATM   64  H19 UNL     1       6.753   1.411  -1.999  1.00  0.00           H  
HETATM   65  H20 UNL     1      -2.756   1.267  -0.358  1.00  0.00           H  
HETATM   66  H21 UNL     1      -2.799   2.315   1.674  1.00  0.00           H  
HETATM   67  H22 UNL     1      -2.309   2.424   4.079  1.00  0.00           H  
HETATM   68  H23 UNL     1      -1.302   0.459   5.192  1.00  0.00           H  
HETATM   69  H24 UNL     1      -1.310  -1.630   1.505  1.00  0.00           H  
HETATM   70  H25 UNL     1      -7.564  -0.079  -1.856  1.00  0.00           H  
HETATM   71  H26 UNL     1      -5.906   0.667  -1.851  1.00  0.00           H  
HETATM   72  H27 UNL     1      -8.496   1.950  -1.577  1.00  0.00           H  
HETATM   73  H28 UNL     1      -8.193   3.079  -0.174  1.00  0.00           H  
HETATM   74  H29 UNL     1      -6.949   2.855  -1.524  1.00  0.00           H  
HETATM   75  H30 UNL     1      -8.433  -0.357   0.569  1.00  0.00           H  
HETATM   76  H31 UNL     1      -8.910   1.315   0.986  1.00  0.00           H  
HETATM   77  H32 UNL     1      -7.533   0.595   1.837  1.00  0.00           H  
HETATM   78  H33 UNL     1      -6.166   2.522   1.212  1.00  0.00           H  
HETATM   79  H34 UNL     1      -5.191   2.214  -0.237  1.00  0.00           H  
HETATM   80  H35 UNL     1      -4.941  -2.353  -2.262  1.00  0.00           H  
HETATM   81  H36 UNL     1      -3.773  -3.681  -1.889  1.00  0.00           H  
HETATM   82  H37 UNL     1      -4.756  -3.017  -0.563  1.00  0.00           H  
HETATM   83  H38 UNL     1      -1.763  -2.665  -2.570  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3    3   45
CONECT    3    4   23
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   49   50
CONECT    8    9   51   52
CONECT    9   10   17
CONECT   10   11   53   54
CONECT   11   12   12   16
CONECT   12   13   55
CONECT   13   14   14   56
CONECT   14   15   57
CONECT   15   16   16   58
CONECT   16   59
CONECT   17   18   18   22
CONECT   18   19   60
CONECT   19   20   20   61
CONECT   20   21   62
CONECT   21   22   22   63
CONECT   22   64
CONECT   23   24   33   65
CONECT   24   25   25   32
CONECT   25   26   66
CONECT   26   27   27   67
CONECT   27   28   68
CONECT   28   29   32   32
CONECT   29   30   30   31
CONECT   32   69
CONECT   33   34   43   43
CONECT   34   35   35   36   42
CONECT   36   37
CONECT   37   38   70   71
CONECT   38   39   40   41
CONECT   39   72   73   74
CONECT   40   75   76   77
CONECT   41   42   78   79
CONECT   43   44   45
CONECT   44   80   81   82
CONECT   45   83
END

HMDB0251715
     RDKit          3D
Efonidipine
 83 87  0  0  0  0  0  0  0  0999 V2000
    0.3855   -1.1315   -2.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8966   -0.9294   -1.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0770    0.0603   -0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0301    1.0258   -0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557    2.0058    0.2454 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222    0.9538   -1.1276 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1699    1.9927   -0.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5015    1.8670   -1.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    0.7659   -1.0772 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1437   -0.6234   -1.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3714   -1.4429   -1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5093   -2.0320    0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6141   -2.7822    0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6132   -2.9485   -0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5109   -2.3798   -1.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3850   -1.6240   -1.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5222    1.0401   -0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4849    0.9832    1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    1.2523    1.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8166    1.5721    1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8605    1.6309   -0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6956    1.3595   -0.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3747    0.2446   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0851    0.3222    1.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655    1.4608    2.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0888    1.5306    3.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5279    0.4335    4.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2344   -0.7288    3.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6545   -1.8399    4.0899 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.4077   -2.8558    3.4178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3666   -1.8217    5.4238 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.5241   -0.7425    2.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3630   -0.7641   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9914   -0.6830    0.4466 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.9933   -1.7914    1.4723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2108   -0.9716   -0.6552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6846    0.2020   -1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0695    1.1913   -0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7334    2.3730   -0.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0390    0.6262    0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8448    1.7271    0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1707    0.7761    1.2584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1454   -1.7335   -1.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2203   -2.7481   -1.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9267   -1.8885   -1.9004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2741   -1.9742   -3.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129   -1.3004   -1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5653   -0.2015   -2.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6467    2.9256   -1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354    2.0882    0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4652    1.9171   -2.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0688    2.8288   -1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2718   -1.0603   -0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9646   -0.7176   -2.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7394   -1.9151    0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6879   -3.2299    1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4902   -3.5363   -0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2838   -2.4996   -2.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2786   -1.1583   -2.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5730    0.7346    1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6340    1.2114    2.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7135    1.7788    1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7900    1.8828   -0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7531    1.4115   -1.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7557    1.2670   -0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7991    2.3154    1.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3087    2.4241    4.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3016    0.4592    5.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3104   -1.6296    1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5644   -0.0791   -1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9056    0.6669   -1.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4964    1.9502   -1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1932    3.0786   -0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9487    2.8545   -1.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4330   -0.3574    0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9098    1.3152    0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5331    0.5952    1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1665    2.5218    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1909    2.2137   -0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9405   -2.3530   -2.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7734   -3.6810   -1.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7563   -3.0167   -0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7635   -2.6645   -2.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  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  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  3 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 28 32  2  0
 23 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 41 42  1  0
 33 43  2  0
 43 44  1  0
 43 45  1  0
 45  2  1  0
 16 11  1  0
 22 17  1  0
 32 24  1  0
 42 34  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
  8 52  1  0
 10 53  1  0
 10 54  1  0
 12 55  1  0
 13 56  1  0
 14 57  1  0
 15 58  1  0
 16 59  1  0
 18 60  1  0
 19 61  1  0
 20 62  1  0
 21 63  1  0
 22 64  1  0
 23 65  1  0
 25 66  1  0
 26 67  1  0
 27 68  1  0
 32 69  1  0
 37 70  1  0
 37 71  1  0
 39 72  1  0
 39 73  1  0
 39 74  1  0
 40 75  1  0
 40 76  1  0
 40 77  1  0
 41 78  1  0
 41 79  1  0
 44 80  1  0
 44 81  1  0
 44 82  1  0
 45 83  1  0
M  CHG  2  29   1  31  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Enfonidipine hydrochloride	MeSH
5-(5,5-Dimethyl-1,3,2-dioxaphosphorinan-2-yl)-1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinecarboxylic acid, 2-(phenyl(phenylmethyl)amino) ethyl ester, p-oxide, hydrochloride	MeSH
Efonidipine HCL	ChEMBL
2-[Benzyl(phenyl)amino]ethyl 5-(5,5-dimethyl-2-oxo-1,3,2λ⁵-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid	Generator

Chemical Formula

C₃₄H₃₈N₃O₇P

Average Molecular Weight

631.666

Monoisotopic Molecular Weight

631.244737574

IUPAC Name

2-[benzyl(phenyl)amino]ethyl 5-(5,5-dimethyl-2-oxo-1,3,2λ⁵-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

Traditional Name

efonidipine

CAS Registry Number

Not Available

SMILES

CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C34H38N3O7P/c1-24-30(33(38)42-19-18-36(28-15-9-6-10-16-28)21-26-12-7-5-8-13-26)31(27-14-11-17-29(20-27)37(39)40)32(25(2)35-24)45(41)43-22-34(3,4)23-44-45/h5-17,20,31,35H,18-19,21-23H2,1-4H3

InChI Key

NSVFSAJIGAJDMR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylmethylamines

Direct Parent

Phenylbenzamines

Alternative Parents

Substituents

Phenylbenzamine
Dihydropyridinecarboxylic acid derivative
Nitrobenzene
Benzylamine
Nitroaromatic compound
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aniline or substituted anilines
Dihydropyridine
Phosphonic acid diester
Aralkylamine
Hydropyridine
Phosphonic acid ester
Organophosphonic acid derivative
Vinylogous amide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
C-nitro compound
Carboxylic acid ester
Amino acid or derivatives
Tertiary amine
Organic nitro compound
Allyl-type 1,3-dipolar organic compound
Azacycle
Secondary amine
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Organic 1,3-dipolar compound
Secondary aliphatic amine
Oxacycle
Organic oxoazanium
Enamine
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic zwitterion
Amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organophosphorus compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	5.35	ALOGPS
logP	5.44	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	19.49	ChemAxon
pKa (Strongest Basic)	2.33	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	120.24 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	175.4 m³·mol⁻¹	ChemAxon
Polarizability	64.96 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	222.783	30932474
DeepCCS	[M-H]-	220.918	30932474
DeepCCS	[M-2H]-	254.158	30932474
DeepCCS	[M+Na]+	228.523	30932474
AllCCS	[M+H]+	246.3	32859911
AllCCS	[M+H-H2O]+	245.2	32859911
AllCCS	[M+NH4]+	247.3	32859911
AllCCS	[M+Na]+	247.6	32859911
AllCCS	[M-H]-	233.1	32859911
AllCCS	[M+Na-2H]-	234.8	32859911
AllCCS	[M+HCOO]-	236.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Efonidipine	CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1	6061.1	Standard polar	33892256
Efonidipine	CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1	4249.9	Standard non polar	33892256
Efonidipine	CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1	5251.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Efonidipine,1TMS,isomer #1	CC1=C(C(=O)OCCN(CC2=CC=CC=C2)C2=CC=CC=C2)C(C2=CC=CC([N+](=O)[O-])=C2)C(P2(=O)OCC(C)(C)CO2)=C(C)N1[Si](C)(C)C	4473.2	Semi standard non polar	33892256
Efonidipine,1TMS,isomer #1	CC1=C(C(=O)OCCN(CC2=CC=CC=C2)C2=CC=CC=C2)C(C2=CC=CC([N+](=O)[O-])=C2)C(P2(=O)OCC(C)(C)CO2)=C(C)N1[Si](C)(C)C	4351.8	Standard non polar	33892256
Efonidipine,1TMS,isomer #1	CC1=C(C(=O)OCCN(CC2=CC=CC=C2)C2=CC=CC=C2)C(C2=CC=CC([N+](=O)[O-])=C2)C(P2(=O)OCC(C)(C)CO2)=C(C)N1[Si](C)(C)C	5701.1	Standard polar	33892256
Efonidipine,1TBDMS,isomer #1	CC1=C(C(=O)OCCN(CC2=CC=CC=C2)C2=CC=CC=C2)C(C2=CC=CC([N+](=O)[O-])=C2)C(P2(=O)OCC(C)(C)CO2)=C(C)N1[Si](C)(C)C(C)(C)C	4774.5	Semi standard non polar	33892256
Efonidipine,1TBDMS,isomer #1	CC1=C(C(=O)OCCN(CC2=CC=CC=C2)C2=CC=CC=C2)C(C2=CC=CC([N+](=O)[O-])=C2)C(P2(=O)OCC(C)(C)CO2)=C(C)N1[Si](C)(C)C(C)(C)C	4543.9	Standard non polar	33892256
Efonidipine,1TBDMS,isomer #1	CC1=C(C(=O)OCCN(CC2=CC=CC=C2)C2=CC=CC=C2)C(C2=CC=CC([N+](=O)[O-])=C2)C(P2(=O)OCC(C)(C)CO2)=C(C)N1[Si](C)(C)C(C)(C)C	5680.5	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Efonidipine 10V, Positive-QTOF	splash10-001i-2000009000-bd26d50dddbe40bd1a8b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Efonidipine 20V, Positive-QTOF	splash10-000i-9000006000-adb4c04fcd90295c35cd	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Efonidipine 40V, Positive-QTOF	splash10-05fr-9011000000-7c9be6cd296b94d66f78	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Efonidipine 10V, Negative-QTOF	splash10-000x-1000009000-ac55941886d571a34ad6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Efonidipine 20V, Negative-QTOF	splash10-0019-9300005000-1d798b40344ead2e9e3c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Efonidipine 40V, Negative-QTOF	splash10-00di-9200000000-c414fd80a35c8cfc0cec	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB09235

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Efonidipine

METLIN ID

Not Available

PubChem Compound

119171

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 Efonidipine (HMDB0251715)

MOL for HMDB0251715 (Efonidipine)

3D MOL for HMDB0251715 (Efonidipine)

3D SDF for HMDB0251715 (Efonidipine)

3D-SDF for HMDB0251715 (Efonidipine)

PDB for HMDB0251715 (Efonidipine)

3D PDB for HMDB0251715 (Efonidipine)

SMILES for HMDB0251715 (Efonidipine)

INCHI for HMDB0251715 (Efonidipine)

Structure for HMDB0251715 (Efonidipine)

3D Structure for HMDB0251715 (Efonidipine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra