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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:20:57 UTC

Update Date

2021-09-26 23:02:53 UTC

HMDB ID

HMDB0251074

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Devazepide

Description

Devazepide, also known as devapamilo, belongs to the class of organic compounds known as phenylbutylamines. Phenylbutylamines are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine. Based on a literature review a significant number of articles have been published on Devazepide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Devazepide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Devazepide 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


  Mrv1652309112110212D          

 31 32  0  0  0  0            999 V2000
   -0.7145   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -5.1414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  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
  8 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
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  3  0  0  0  0
  4 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END

HMDB0251074
     RDKit          3D
Devazepide
 67 68  0  0  0  0  0  0  0  0999 V2000
    9.2470    0.4166    0.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0633    0.6236    0.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8074    0.7149    0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7284    0.5928    2.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4786    0.6861    2.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3485    0.8940    1.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4151    1.0174    0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2047    1.2481   -0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6509   -0.0915   -0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4680   -0.0867   -1.4826 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8670    0.3726   -2.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4170    0.7799   -0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1701    0.3675    0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7707   -0.9224    0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9276   -1.5260   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352   -2.8710    0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1205   -3.8904    1.1656 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194   -0.8586    0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1987   -1.5383    0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4196   -0.9525    1.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6676    0.3580    0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8699    0.9907    1.1741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8412    0.2169    1.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6821    1.0799    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9410    2.3913   -0.1577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9683    3.1486   -0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4978    0.4589   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9054   -2.0145   -1.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6773   -1.2374   -2.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1755   -2.8781   -1.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6721    0.9224   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3757   -0.6516    1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2947    1.0311    1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1073    0.7475    0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6187    0.4236    2.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3914    0.5919    3.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3639    0.9673    2.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990    1.8329    0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709    1.8031   -1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4953   -0.6873    0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4254   -0.6368   -1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6651   -0.3059   -3.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2197    1.4286   -2.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390    0.3503   -3.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8550    1.8435   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3278    0.9131   -1.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7258    0.4880    1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8128    1.2229    0.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9967   -0.9973    1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0331   -1.7681    0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0816   -2.5645    1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1879   -1.5008    1.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4079   -0.1545    2.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7039    0.8634    2.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1981   -0.6188    1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9845    3.0274   -1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9265    2.9428   -0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1301    4.2549   -0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364    0.9696   -0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0944   -2.8384   -1.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1131   -1.7903   -3.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6122   -1.1487   -3.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1171   -0.2364   -2.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9898   -3.4778   -2.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2867   -3.5514   -0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0204   -2.1981   -1.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7677    1.0120   -1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  3  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 15 28  1  0
 28 29  1  0
 28 30  1  0
  7 31  2  0
 31  3  1  0
 27 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 11 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 19 51  1  0
 20 52  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
 26 56  1  0
 26 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  0
 29 62  1  0
 29 63  1  0
 30 64  1  0
 30 65  1  0
 30 66  1  0
 31 67  1  0
M  END


  Mrv1652309112110212D          

 31 32  0  0  0  0            999 V2000
   -0.7145   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -5.1414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  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
  8 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
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  3  0  0  0  0
  4 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251074

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H36N2O3/c1-20(2)26(19-27,22-11-12-24(30-5)25(18-22)31-6)14-8-15-28(3)16-13-21-9-7-10-23(17-21)29-4/h7,9-12,17-18,20H,8,13-16H2,1-6H3

> <INCHI_KEY>
VMVKIDPOEOLUFS-UHFFFAOYSA-N

> <FORMULA>
C26H36N2O3

> <MOLECULAR_WEIGHT>
424.585

> <EXACT_MASS>
424.272593027

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
48.62350627881301

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dimethoxyphenyl)-5-{[2-(3-methoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
5.200857086666667

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.687738494169984

> <JCHEM_POLAR_SURFACE_AREA>
54.72

> <JCHEM_REFRACTIVITY>
126.18469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
devapamil

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251074
     RDKit          3D
Devazepide
 67 68  0  0  0  0  0  0  0  0999 V2000
    9.2470    0.4166    0.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0633    0.6236    0.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8074    0.7149    0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7284    0.5928    2.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4786    0.6861    2.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3485    0.8940    1.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4151    1.0174    0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2047    1.2481   -0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6509   -0.0915   -0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4680   -0.0867   -1.4826 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8670    0.3726   -2.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4170    0.7799   -0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1701    0.3675    0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7707   -0.9224    0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9276   -1.5260   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352   -2.8710    0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1205   -3.8904    1.1656 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194   -0.8586    0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1987   -1.5383    0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4196   -0.9525    1.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6676    0.3580    0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8699    0.9907    1.1741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8412    0.2169    1.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6821    1.0799    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9410    2.3913   -0.1577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9683    3.1486   -0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4978    0.4589   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9054   -2.0145   -1.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6773   -1.2374   -2.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1755   -2.8781   -1.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6721    0.9224   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3757   -0.6516    1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2947    1.0311    1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1073    0.7475    0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6187    0.4236    2.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3914    0.5919    3.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3639    0.9673    2.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990    1.8329    0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709    1.8031   -1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4953   -0.6873    0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4254   -0.6368   -1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6651   -0.3059   -3.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2197    1.4286   -2.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390    0.3503   -3.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8550    1.8435   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3278    0.9131   -1.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7258    0.4880    1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8128    1.2229    0.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9967   -0.9973    1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0331   -1.7681    0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0816   -2.5645    1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1879   -1.5008    1.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4079   -0.1545    2.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7039    0.8634    2.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1981   -0.6188    1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9845    3.0274   -1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9265    2.9428   -0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1301    4.2549   -0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364    0.9696   -0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0944   -2.8384   -1.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1131   -1.7903   -3.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6122   -1.1487   -3.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1171   -0.2364   -2.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9898   -3.4778   -2.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2867   -3.5514   -0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0204   -2.1981   -1.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7677    1.0120   -1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  3  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 15 28  1  0
 28 29  1  0
 28 30  1  0
  7 31  2  0
 31  3  1  0
 27 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 11 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 19 51  1  0
 20 52  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
 26 56  1  0
 26 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  0
 29 62  1  0
 29 63  1  0
 30 64  1  0
 30 65  1  0
 30 66  1  0
 31 67  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      -1.334  -4.263   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.564  -5.596   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.976  -5.596   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       4.001  -6.930   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.104  -8.264   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -2.874  -9.597   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -8.002  -6.160   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   20   22                                             
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   14   19                                                       
CONECT   19   18                                                            
CONECT   20    4   21                                                       
CONECT   21   20                                                            
CONECT   22    4   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   30                                                  
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   25   29                                                       
CONECT   29   28                                                            
CONECT   30   24   31                                                       
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

COMPND    HMDB0251074
HETATM    1  C1  UNL     1       9.247   0.417   0.881  1.00  0.00           C  
HETATM    2  O1  UNL     1       8.063   0.624   0.144  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.807   0.715   0.732  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.728   0.593   2.103  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.479   0.686   2.682  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.348   0.894   1.917  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.415   1.017   0.545  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.205   1.248  -0.316  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.651  -0.091  -0.633  1.00  0.00           C  
HETATM   10  N1  UNL     1       1.468  -0.087  -1.483  1.00  0.00           N  
HETATM   11  C9  UNL     1       1.867   0.373  -2.824  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.417   0.780  -0.978  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.170   0.367   0.313  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.771  -0.922   0.490  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.928  -1.526  -0.162  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.035  -2.871   0.577  1.00  0.00           C  
HETATM   17  N2  UNL     1      -2.120  -3.890   1.166  1.00  0.00           N  
HETATM   18  C15 UNL     1      -3.219  -0.859   0.203  1.00  0.00           C  
HETATM   19  C16 UNL     1      -4.199  -1.538   0.873  1.00  0.00           C  
HETATM   20  C17 UNL     1      -5.420  -0.953   1.210  1.00  0.00           C  
HETATM   21  C18 UNL     1      -5.668   0.358   0.864  1.00  0.00           C  
HETATM   22  O2  UNL     1      -6.870   0.991   1.174  1.00  0.00           O  
HETATM   23  C19 UNL     1      -7.841   0.217   1.901  1.00  0.00           C  
HETATM   24  C20 UNL     1      -4.682   1.080   0.179  1.00  0.00           C  
HETATM   25  O3  UNL     1      -4.941   2.391  -0.158  1.00  0.00           O  
HETATM   26  C21 UNL     1      -3.968   3.149  -0.837  1.00  0.00           C  
HETATM   27  C22 UNL     1      -3.498   0.459  -0.130  1.00  0.00           C  
HETATM   28  C23 UNL     1      -1.905  -2.015  -1.545  1.00  0.00           C  
HETATM   29  C24 UNL     1      -1.677  -1.237  -2.731  1.00  0.00           C  
HETATM   30  C25 UNL     1      -3.176  -2.878  -1.728  1.00  0.00           C  
HETATM   31  C26 UNL     1       5.672   0.922  -0.024  1.00  0.00           C  
HETATM   32  H1  UNL     1       9.376  -0.652   1.187  1.00  0.00           H  
HETATM   33  H2  UNL     1       9.295   1.031   1.794  1.00  0.00           H  
HETATM   34  H3  UNL     1      10.107   0.747   0.251  1.00  0.00           H  
HETATM   35  H4  UNL     1       7.619   0.424   2.730  1.00  0.00           H  
HETATM   36  H5  UNL     1       5.391   0.592   3.762  1.00  0.00           H  
HETATM   37  H6  UNL     1       3.364   0.967   2.374  1.00  0.00           H  
HETATM   38  H7  UNL     1       2.499   1.833   0.288  1.00  0.00           H  
HETATM   39  H8  UNL     1       3.571   1.803  -1.206  1.00  0.00           H  
HETATM   40  H9  UNL     1       2.495  -0.687   0.279  1.00  0.00           H  
HETATM   41  H10 UNL     1       3.425  -0.637  -1.251  1.00  0.00           H  
HETATM   42  H11 UNL     1       2.665  -0.306  -3.153  1.00  0.00           H  
HETATM   43  H12 UNL     1       2.220   1.429  -2.764  1.00  0.00           H  
HETATM   44  H13 UNL     1       1.039   0.350  -3.516  1.00  0.00           H  
HETATM   45  H14 UNL     1       0.855   1.843  -0.894  1.00  0.00           H  
HETATM   46  H15 UNL     1      -0.328   0.913  -1.769  1.00  0.00           H  
HETATM   47  H16 UNL     1       0.726   0.488   1.058  1.00  0.00           H  
HETATM   48  H17 UNL     1      -0.813   1.223   0.745  1.00  0.00           H  
HETATM   49  H18 UNL     1      -0.997  -0.997   1.641  1.00  0.00           H  
HETATM   50  H19 UNL     1       0.033  -1.768   0.469  1.00  0.00           H  
HETATM   51  H20 UNL     1      -4.082  -2.565   1.175  1.00  0.00           H  
HETATM   52  H21 UNL     1      -6.188  -1.501   1.741  1.00  0.00           H  
HETATM   53  H22 UNL     1      -7.408  -0.155   2.842  1.00  0.00           H  
HETATM   54  H23 UNL     1      -8.704   0.863   2.131  1.00  0.00           H  
HETATM   55  H24 UNL     1      -8.198  -0.619   1.242  1.00  0.00           H  
HETATM   56  H25 UNL     1      -3.984   3.027  -1.934  1.00  0.00           H  
HETATM   57  H26 UNL     1      -2.926   2.943  -0.488  1.00  0.00           H  
HETATM   58  H27 UNL     1      -4.130   4.255  -0.669  1.00  0.00           H  
HETATM   59  H28 UNL     1      -2.736   0.970  -0.651  1.00  0.00           H  
HETATM   60  H29 UNL     1      -1.094  -2.838  -1.547  1.00  0.00           H  
HETATM   61  H30 UNL     1      -2.113  -1.790  -3.629  1.00  0.00           H  
HETATM   62  H31 UNL     1      -0.612  -1.149  -3.014  1.00  0.00           H  
HETATM   63  H32 UNL     1      -2.117  -0.236  -2.810  1.00  0.00           H  
HETATM   64  H33 UNL     1      -2.990  -3.478  -2.661  1.00  0.00           H  
HETATM   65  H34 UNL     1      -3.287  -3.551  -0.859  1.00  0.00           H  
HETATM   66  H35 UNL     1      -4.020  -2.198  -1.822  1.00  0.00           H  
HETATM   67  H36 UNL     1       5.768   1.012  -1.092  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3
CONECT    3    4    4   31
CONECT    4    5   35
CONECT    5    6    6   36
CONECT    6    7   37
CONECT    7    8   31   31
CONECT    8    9   38   39
CONECT    9   10   40   41
CONECT   10   11   12
CONECT   11   42   43   44
CONECT   12   13   45   46
CONECT   13   14   47   48
CONECT   14   15   49   50
CONECT   15   16   18   28
CONECT   16   17   17   17
CONECT   18   19   19   27
CONECT   19   20   51
CONECT   20   21   21   52
CONECT   21   22   24
CONECT   22   23
CONECT   23   53   54   55
CONECT   24   25   27   27
CONECT   25   26
CONECT   26   56   57   58
CONECT   27   59
CONECT   28   29   30   60
CONECT   29   61   62   63
CONECT   30   64   65   66
CONECT   31   67
END

HMDB0251074
     RDKit          3D
Devazepide
 67 68  0  0  0  0  0  0  0  0999 V2000
    9.2470    0.4166    0.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0633    0.6236    0.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8074    0.7149    0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7284    0.5928    2.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4786    0.6861    2.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3485    0.8940    1.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4151    1.0174    0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2047    1.2481   -0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6509   -0.0915   -0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4680   -0.0867   -1.4826 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8670    0.3726   -2.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4170    0.7799   -0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1701    0.3675    0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7707   -0.9224    0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9276   -1.5260   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352   -2.8710    0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1205   -3.8904    1.1656 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194   -0.8586    0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1987   -1.5383    0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4196   -0.9525    1.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6676    0.3580    0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8699    0.9907    1.1741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8412    0.2169    1.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6821    1.0799    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9410    2.3913   -0.1577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9683    3.1486   -0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4978    0.4589   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9054   -2.0145   -1.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6773   -1.2374   -2.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1755   -2.8781   -1.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6721    0.9224   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3757   -0.6516    1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2947    1.0311    1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1073    0.7475    0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6187    0.4236    2.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3914    0.5919    3.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3639    0.9673    2.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990    1.8329    0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709    1.8031   -1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4953   -0.6873    0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4254   -0.6368   -1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6651   -0.3059   -3.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2197    1.4286   -2.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390    0.3503   -3.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8550    1.8435   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3278    0.9131   -1.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7258    0.4880    1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8128    1.2229    0.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9967   -0.9973    1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0331   -1.7681    0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0816   -2.5645    1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1879   -1.5008    1.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4079   -0.1545    2.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7039    0.8634    2.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1981   -0.6188    1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9845    3.0274   -1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9265    2.9428   -0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1301    4.2549   -0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364    0.9696   -0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0944   -2.8384   -1.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1131   -1.7903   -3.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6122   -1.1487   -3.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1171   -0.2364   -2.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9898   -3.4778   -2.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2867   -3.5514   -0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0204   -2.1981   -1.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7677    1.0120   -1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  3  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 15 28  1  0
 28 29  1  0
 28 30  1  0
  7 31  2  0
 31  3  1  0
 27 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 11 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 19 51  1  0
 20 52  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
 26 56  1  0
 26 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  0
 29 62  1  0
 29 63  1  0
 30 64  1  0
 30 65  1  0
 30 66  1  0
 31 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(3,4-Dimethoxyphenyl)-2-isopropyl-5-((m-methoxyphenethyl)methylamino)valeronitrile	ChEBI
Devapamilo	ChEBI
Devapamilum	ChEBI
2-(3,4-Dimethoxyphenyl)-2-isopropyl-5-((2-(3-methoxyphenyl)ethyl)(methyl)amino)pentanenitrile	MeSH

Chemical Formula

C₂₆H₃₆N₂O₃

Average Molecular Weight

424.585

Monoisotopic Molecular Weight

424.272593027

IUPAC Name

2-(3,4-dimethoxyphenyl)-5-{[2-(3-methoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile

Traditional Name

devapamil

CAS Registry Number

Not Available

SMILES

COC1=CC=CC(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)=C1

InChI Identifier

InChI=1S/C26H36N2O3/c1-20(2)26(19-27,22-11-12-24(30-5)25(18-22)31-6)14-8-15-28(3)16-13-21-9-7-10-23(17-21)29-4/h7,9-12,17-18,20H,8,13-16H2,1-6H3

InChI Key

VMVKIDPOEOLUFS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylbutylamines. Phenylbutylamines are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylbutylamines

Direct Parent

Phenylbutylamines

Alternative Parents

Substituents

Phenylbutylamine
Dimethoxybenzene
O-dimethoxybenzene
Phenethylamine
Phenylpropane
Anisole
Phenol ether
Phenoxy compound
Methoxybenzene
Alkyl aryl ether
Aralkylamine
Tertiary aliphatic amine
Tertiary amine
Nitrile
Carbonitrile
Ether
Organic oxygen compound
Amine
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

tertiary amino compound (CHEBI:34673 )
aromatic ether (CHEBI:34673 )
nitrile (CHEBI:34673 )

Ontology

Not Available

Non-excretory biofluid

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	4.68	ALOGPS
logP	5.2	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Basic)	9.69	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	54.72 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	126.18 m³·mol⁻¹	ChemAxon
Polarizability	48.62 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	210.993	30932474
DeepCCS	[M-H]-	208.635	30932474
DeepCCS	[M-2H]-	242.328	30932474
DeepCCS	[M+Na]+	217.557	30932474
AllCCS	[M+H]+	208.1	32859911
AllCCS	[M+H-H2O]+	205.8	32859911
AllCCS	[M+NH4]+	210.2	32859911
AllCCS	[M+Na]+	210.8	32859911
AllCCS	[M-H]-	209.3	32859911
AllCCS	[M+Na-2H]-	210.6	32859911
AllCCS	[M+HCOO]-	212.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Devazepide	COC1=CC=CC(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)=C1	3520.7	Standard polar	33892256
Devazepide	COC1=CC=CC(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)=C1	2969.3	Standard non polar	33892256
Devazepide	COC1=CC=CC(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)=C1	3010.1	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 - Devazepide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a7l-6976200000-124e29ac7ceb30b06a1d	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Devazepide 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 - Devazepide 10V, Positive-QTOF	splash10-004i-0001900000-39ff79195f236e4d8660	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Devazepide 20V, Positive-QTOF	splash10-0553-4693200000-56b0a946da4953741f8d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Devazepide 40V, Positive-QTOF	splash10-000i-0980000000-dab2af203a16a0276bc7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Devazepide 10V, Negative-QTOF	splash10-00di-0001900000-65d9a0ea69ff6b52614a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Devazepide 20V, Negative-QTOF	splash10-01vo-0229100000-2d664c5281e49ccb991c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Devazepide 40V, Negative-QTOF	splash10-01b9-1967100000-95d72f669494f5507429	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

59244

KEGG Compound ID

C13763

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Devapamil

METLIN ID

Not Available

PubChem Compound

65832

PDB ID

Not Available

ChEBI ID

34673

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 Devazepide (HMDB0251074)

MOL for HMDB0251074 (Devazepide)

3D MOL for HMDB0251074 (Devazepide)

3D SDF for HMDB0251074 (Devazepide)

3D-SDF for HMDB0251074 (Devazepide)

PDB for HMDB0251074 (Devazepide)

3D PDB for HMDB0251074 (Devazepide)

SMILES for HMDB0251074 (Devazepide)

INCHI for HMDB0251074 (Devazepide)

Structure for HMDB0251074 (Devazepide)

3D Structure for HMDB0251074 (Devazepide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra