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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:37:13 UTC

Update Date

2021-09-26 22:59:23 UTC

HMDB ID

HMDB0248876

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Barucainide

Description

Barucainide belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group. Based on a literature review a significant number of articles have been published on Barucainide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Barucainide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Barucainide 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


  Mrv1652309112104372D          

 26 28  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710   -0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354   -1.3057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3149   -1.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   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
   -4.2868    3.3000    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
   -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
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 10  1  0  0  0  0
  9 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
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END

HMDB0248876
     RDKit          3D
Barucainide
 56 58  0  0  0  0  0  0  0  0999 V2000
    0.5049   -0.6912   -2.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3478   -0.6284   -1.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6649   -0.8243   -1.6481 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5254   -0.7930   -0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9560   -1.0350   -0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8386    0.1130   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5772    0.3348    0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4170    1.4249    0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5165    2.3126   -0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7890    2.1058   -1.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9596    1.0112   -1.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0432   -0.5555    0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6954   -0.3515    0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7753   -0.3766   -0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -0.1914   -0.0931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -0.0019    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4466   -1.3185    0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9152   -1.2100    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7239   -0.7608   -0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1106   -0.7342   -0.1982 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5337    0.2536    0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3634    1.6788    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0217    0.0742    1.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599   -0.1307    2.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6445   -0.3753    2.8943 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6630   -0.4456    1.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0012   -0.0119   -3.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5120   -0.3135   -2.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5473   -1.7068   -3.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734   -1.8445   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0858   -1.5450   -1.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5036   -0.3559    1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0116    1.6294    1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1807    3.1842   -0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8523    2.7846   -2.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3846    0.8483   -2.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3433    0.5229   -0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9758    0.6589    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9789   -1.6378    1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145   -2.1060   -0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2996   -2.1781    0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1164   -0.4824    1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3895    0.2511   -0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6240   -1.5081   -1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6774   -0.6745   -1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9508    0.1859    1.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3567    2.2014    0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7968    2.3123    0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9308    1.6510   -0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5942    0.7091    0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1447    0.3591    2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3374   -0.9679    0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7449   -0.9267    2.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828    0.8678    2.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2573    0.5001    2.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038   -1.2924    2.2344 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  4 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 13 24  1  0
 24 25  1  0
 25 26  1  0
 14  2  1  0
 11  6  1  0
 26 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 26 55  1  0
 26 56  1  0
M  END


  Mrv1652309112104372D          

 26 28  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710   -0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354   -1.3057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3149   -1.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   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
   -4.2868    3.3000    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
   -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
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 10  1  0  0  0  0
  9 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
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248876

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)NCCCCOC1=C(C)N=C(CC2=CC=CC=C2)C2=C1COC2

> <INCHI_IDENTIFIER>
InChI=1S/C22H30N2O2/c1-16(2)23-11-7-8-12-26-22-17(3)24-21(19-14-25-15-20(19)22)13-18-9-5-4-6-10-18/h4-6,9-10,16,23H,7-8,11-15H2,1-3H3

> <INCHI_KEY>
KXSKBNFNSAMNEZ-UHFFFAOYSA-N

> <FORMULA>
C22H30N2O2

> <MOLECULAR_WEIGHT>
354.494

> <EXACT_MASS>
354.230728214

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
41.84434592114232

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[4-({4-benzyl-6-methyl-1H,3H-furo[3,4-c]pyridin-7-yl}oxy)butyl](propan-2-yl)amine

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
3.3082882930000004

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.703614800089401

> <JCHEM_POLAR_SURFACE_AREA>
43.38

> <JCHEM_REFRACTIVITY>
105.7927

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4-({4-benzyl-6-methyl-1H,3H-furo[3,4-c]pyridin-7-yl}oxy)butyl](isopropyl)amine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248876
     RDKit          3D
Barucainide
 56 58  0  0  0  0  0  0  0  0999 V2000
    0.5049   -0.6912   -2.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3478   -0.6284   -1.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6649   -0.8243   -1.6481 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5254   -0.7930   -0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9560   -1.0350   -0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8386    0.1130   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5772    0.3348    0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4170    1.4249    0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5165    2.3126   -0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7890    2.1058   -1.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9596    1.0112   -1.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0432   -0.5555    0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6954   -0.3515    0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7753   -0.3766   -0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -0.1914   -0.0931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -0.0019    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4466   -1.3185    0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9152   -1.2100    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7239   -0.7608   -0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1106   -0.7342   -0.1982 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5337    0.2536    0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3634    1.6788    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0217    0.0742    1.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599   -0.1307    2.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6445   -0.3753    2.8943 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6630   -0.4456    1.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0012   -0.0119   -3.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5120   -0.3135   -2.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5473   -1.7068   -3.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734   -1.8445   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0858   -1.5450   -1.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5036   -0.3559    1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0116    1.6294    1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1807    3.1842   -0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8523    2.7846   -2.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3846    0.8483   -2.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3433    0.5229   -0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9758    0.6589    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9789   -1.6378    1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145   -2.1060   -0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2996   -2.1781    0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1164   -0.4824    1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3895    0.2511   -0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6240   -1.5081   -1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6774   -0.6745   -1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9508    0.1859    1.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3567    2.2014    0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7968    2.3123    0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9308    1.6510   -0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5942    0.7091    0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1447    0.3591    2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3374   -0.9679    0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7449   -0.9267    2.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828    0.8678    2.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2573    0.5001    2.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038   -1.2924    2.2344 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  4 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 13 24  1  0
 24 25  1  0
 25 26  1  0
 14  2  1  0
 11  6  1  0
 26 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 26 55  1  0
 26 56  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   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.479  -1.030   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.853  -2.437   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.321  -2.276   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -4.001   2.310   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       5.335  -0.000   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4   18                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    4                                                       
CONECT    9    5   10   11                                                  
CONECT   10    9    2                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18    3   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0248876
HETATM    1  C1  UNL     1       0.505  -0.691  -2.704  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.348  -0.628  -1.490  1.00  0.00           C  
HETATM    3  N1  UNL     1       2.665  -0.824  -1.648  1.00  0.00           N  
HETATM    4  C3  UNL     1       3.525  -0.793  -0.614  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.956  -1.035  -0.820  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.839   0.113  -0.715  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.577   0.335   0.433  1.00  0.00           C  
HETATM    8  C7  UNL     1       7.417   1.425   0.557  1.00  0.00           C  
HETATM    9  C8  UNL     1       7.516   2.313  -0.495  1.00  0.00           C  
HETATM   10  C9  UNL     1       6.789   2.106  -1.638  1.00  0.00           C  
HETATM   11  C10 UNL     1       5.960   1.011  -1.739  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.043  -0.556   0.633  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.695  -0.352   0.817  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.775  -0.377  -0.234  1.00  0.00           C  
HETATM   15  O1  UNL     1      -0.489  -0.191  -0.093  1.00  0.00           O  
HETATM   16  C14 UNL     1      -1.761  -0.002   0.048  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.447  -1.318   0.403  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.915  -1.210   0.608  1.00  0.00           C  
HETATM   19  C17 UNL     1      -4.724  -0.761  -0.551  1.00  0.00           C  
HETATM   20  N2  UNL     1      -6.111  -0.734  -0.198  1.00  0.00           N  
HETATM   21  C18 UNL     1      -6.534   0.254   0.729  1.00  0.00           C  
HETATM   22  C19 UNL     1      -6.363   1.679   0.256  1.00  0.00           C  
HETATM   23  C20 UNL     1      -8.022   0.074   1.085  1.00  0.00           C  
HETATM   24  C21 UNL     1       1.460  -0.131   2.238  1.00  0.00           C  
HETATM   25  O2  UNL     1       2.644  -0.375   2.894  1.00  0.00           O  
HETATM   26  C22 UNL     1       3.663  -0.446   1.949  1.00  0.00           C  
HETATM   27  H1  UNL     1       1.001  -0.012  -3.458  1.00  0.00           H  
HETATM   28  H2  UNL     1      -0.512  -0.313  -2.564  1.00  0.00           H  
HETATM   29  H3  UNL     1       0.547  -1.707  -3.142  1.00  0.00           H  
HETATM   30  H4  UNL     1       5.273  -1.845  -0.095  1.00  0.00           H  
HETATM   31  H5  UNL     1       5.086  -1.545  -1.825  1.00  0.00           H  
HETATM   32  H6  UNL     1       6.504  -0.356   1.265  1.00  0.00           H  
HETATM   33  H7  UNL     1       8.012   1.629   1.433  1.00  0.00           H  
HETATM   34  H8  UNL     1       8.181   3.184  -0.407  1.00  0.00           H  
HETATM   35  H9  UNL     1       6.852   2.785  -2.475  1.00  0.00           H  
HETATM   36  H10 UNL     1       5.385   0.848  -2.645  1.00  0.00           H  
HETATM   37  H11 UNL     1      -2.343   0.523  -0.757  1.00  0.00           H  
HETATM   38  H12 UNL     1      -1.976   0.659   0.959  1.00  0.00           H  
HETATM   39  H13 UNL     1      -1.979  -1.638   1.363  1.00  0.00           H  
HETATM   40  H14 UNL     1      -2.214  -2.106  -0.343  1.00  0.00           H  
HETATM   41  H15 UNL     1      -4.300  -2.178   0.985  1.00  0.00           H  
HETATM   42  H16 UNL     1      -4.116  -0.482   1.456  1.00  0.00           H  
HETATM   43  H17 UNL     1      -4.390   0.251  -0.896  1.00  0.00           H  
HETATM   44  H18 UNL     1      -4.624  -1.508  -1.379  1.00  0.00           H  
HETATM   45  H19 UNL     1      -6.677  -0.674  -1.067  1.00  0.00           H  
HETATM   46  H20 UNL     1      -5.951   0.186   1.688  1.00  0.00           H  
HETATM   47  H21 UNL     1      -7.357   2.201   0.125  1.00  0.00           H  
HETATM   48  H22 UNL     1      -5.797   2.312   0.955  1.00  0.00           H  
HETATM   49  H23 UNL     1      -5.931   1.651  -0.773  1.00  0.00           H  
HETATM   50  H24 UNL     1      -8.594   0.709   0.381  1.00  0.00           H  
HETATM   51  H25 UNL     1      -8.145   0.359   2.130  1.00  0.00           H  
HETATM   52  H26 UNL     1      -8.337  -0.968   0.869  1.00  0.00           H  
HETATM   53  H27 UNL     1       0.745  -0.927   2.609  1.00  0.00           H  
HETATM   54  H28 UNL     1       1.083   0.868   2.479  1.00  0.00           H  
HETATM   55  H29 UNL     1       4.257   0.500   2.104  1.00  0.00           H  
HETATM   56  H30 UNL     1       4.304  -1.292   2.234  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    3   14
CONECT    3    4
CONECT    4    5   12   12
CONECT    5    6   30   31
CONECT    6    7    7   11
CONECT    7    8   32
CONECT    8    9    9   33
CONECT    9   10   34
CONECT   10   11   11   35
CONECT   11   36
CONECT   12   13   26
CONECT   13   14   14   24
CONECT   14   15
CONECT   15   16
CONECT   16   17   37   38
CONECT   17   18   39   40
CONECT   18   19   41   42
CONECT   19   20   43   44
CONECT   20   21   45
CONECT   21   22   23   46
CONECT   22   47   48   49
CONECT   23   50   51   52
CONECT   24   25   53   54
CONECT   25   26
CONECT   26   55   56
END

HMDB0248876
     RDKit          3D
Barucainide
 56 58  0  0  0  0  0  0  0  0999 V2000
    0.5049   -0.6912   -2.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3478   -0.6284   -1.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6649   -0.8243   -1.6481 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5254   -0.7930   -0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9560   -1.0350   -0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8386    0.1130   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5772    0.3348    0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4170    1.4249    0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5165    2.3126   -0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7890    2.1058   -1.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9596    1.0112   -1.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0432   -0.5555    0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6954   -0.3515    0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7753   -0.3766   -0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -0.1914   -0.0931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -0.0019    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4466   -1.3185    0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9152   -1.2100    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7239   -0.7608   -0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1106   -0.7342   -0.1982 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5337    0.2536    0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3634    1.6788    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0217    0.0742    1.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599   -0.1307    2.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6445   -0.3753    2.8943 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6630   -0.4456    1.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0012   -0.0119   -3.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5120   -0.3135   -2.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5473   -1.7068   -3.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734   -1.8445   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0858   -1.5450   -1.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5036   -0.3559    1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0116    1.6294    1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1807    3.1842   -0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8523    2.7846   -2.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3846    0.8483   -2.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3433    0.5229   -0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9758    0.6589    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9789   -1.6378    1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145   -2.1060   -0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2996   -2.1781    0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1164   -0.4824    1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3895    0.2511   -0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6240   -1.5081   -1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6774   -0.6745   -1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9508    0.1859    1.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3567    2.2014    0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7968    2.3123    0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9308    1.6510   -0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5942    0.7091    0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1447    0.3591    2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3374   -0.9679    0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7449   -0.9267    2.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828    0.8678    2.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2573    0.5001    2.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038   -1.2924    2.2344 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  4 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 13 24  1  0
 24 25  1  0
 25 26  1  0
 14  2  1  0
 11  6  1  0
 26 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 26 55  1  0
 26 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Barucainid	MeSH

Chemical Formula

C₂₂H₃₀N₂O₂

Average Molecular Weight

354.494

Monoisotopic Molecular Weight

354.230728214

IUPAC Name

[4-({4-benzyl-6-methyl-1H,3H-furo[3,4-c]pyridin-7-yl}oxy)butyl](propan-2-yl)amine

Traditional Name

[4-({4-benzyl-6-methyl-1H,3H-furo[3,4-c]pyridin-7-yl}oxy)butyl](isopropyl)amine

CAS Registry Number

Not Available

SMILES

CC(C)NCCCCOC1=C(C)N=C(CC2=CC=CC=C2)C2=C1COC2

InChI Identifier

InChI=1S/C22H30N2O2/c1-16(2)23-11-7-8-12-26-22-17(3)24-21(19-14-25-15-20(19)22)13-18-9-5-4-6-10-18/h4-6,9-10,16,23H,7-8,11-15H2,1-3H3

InChI Key

KXSKBNFNSAMNEZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Alkyl aryl ethers

Alternative Parents

Substituents

Alkyl aryl ether
Methylpyridine
Monocyclic benzene moiety
Pyridine
Benzenoid
Heteroaromatic compound
Azacycle
Organoheterocyclic compound
Secondary amine
Secondary aliphatic amine
Dialkyl ether
Oxacycle
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organopnictogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.72	ALOGPS
logP	3.31	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	10.7	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	43.38 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	105.79 m³·mol⁻¹	ChemAxon
Polarizability	41.84 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	184.947	30932474
DeepCCS	[M-H]-	182.397	30932474
DeepCCS	[M-2H]-	216.271	30932474
DeepCCS	[M+Na]+	192.304	30932474
AllCCS	[M+H]+	189.8	32859911
AllCCS	[M+H-H2O]+	187.0	32859911
AllCCS	[M+NH4]+	192.4	32859911
AllCCS	[M+Na]+	193.1	32859911
AllCCS	[M-H]-	192.4	32859911
AllCCS	[M+Na-2H]-	193.2	32859911
AllCCS	[M+HCOO]-	194.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Barucainide	CC(C)NCCCCOC1=C(C)N=C(CC2=CC=CC=C2)C2=C1COC2	3489.8	Standard polar	33892256
Barucainide	CC(C)NCCCCOC1=C(C)N=C(CC2=CC=CC=C2)C2=C1COC2	2796.3	Standard non polar	33892256
Barucainide	CC(C)NCCCCOC1=C(C)N=C(CC2=CC=CC=C2)C2=C1COC2	2757.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Barucainide,1TMS,isomer #1	CC1=NC(CC2=CC=CC=C2)=C2COCC2=C1OCCCCN(C(C)C)[Si](C)(C)C	2860.7	Semi standard non polar	33892256
Barucainide,1TMS,isomer #1	CC1=NC(CC2=CC=CC=C2)=C2COCC2=C1OCCCCN(C(C)C)[Si](C)(C)C	2833.7	Standard non polar	33892256
Barucainide,1TMS,isomer #1	CC1=NC(CC2=CC=CC=C2)=C2COCC2=C1OCCCCN(C(C)C)[Si](C)(C)C	3632.7	Standard polar	33892256
Barucainide,1TBDMS,isomer #1	CC1=NC(CC2=CC=CC=C2)=C2COCC2=C1OCCCCN(C(C)C)[Si](C)(C)C(C)(C)C	3065.8	Semi standard non polar	33892256
Barucainide,1TBDMS,isomer #1	CC1=NC(CC2=CC=CC=C2)=C2COCC2=C1OCCCCN(C(C)C)[Si](C)(C)C(C)(C)C	3016.2	Standard non polar	33892256
Barucainide,1TBDMS,isomer #1	CC1=NC(CC2=CC=CC=C2)=C2COCC2=C1OCCCCN(C(C)C)[Si](C)(C)C(C)(C)C	3698.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Barucainide GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-9031000000-e8b095a7b9a11e6cdb82	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Barucainide 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 - Barucainide 10V, Positive-QTOF	splash10-0a4i-0009000000-f7af0f531d28f8508f59	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Barucainide 20V, Positive-QTOF	splash10-0a4i-4279000000-04d6dac003b702b12ffc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Barucainide 40V, Positive-QTOF	splash10-0fdo-9280000000-f8a34d06110dc09b32b9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Barucainide 10V, Negative-QTOF	splash10-0udi-0009000000-06a20af1512ea69ad643	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Barucainide 20V, Negative-QTOF	splash10-0006-0490000000-f723d625dda80420740e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Barucainide 40V, Negative-QTOF	splash10-01ow-2930000000-d8263ef6231aa3e0a40e	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

129473

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146795

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 Barucainide (HMDB0248876)

MOL for HMDB0248876 (Barucainide)

3D MOL for HMDB0248876 (Barucainide)

3D SDF for HMDB0248876 (Barucainide)

3D-SDF for HMDB0248876 (Barucainide)

PDB for HMDB0248876 (Barucainide)

3D PDB for HMDB0248876 (Barucainide)

SMILES for HMDB0248876 (Barucainide)

INCHI for HMDB0248876 (Barucainide)

Structure for HMDB0248876 (Barucainide)

3D Structure for HMDB0248876 (Barucainide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra