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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-13 11:57:13 UTC

Update Date

2022-03-07 02:57:15 UTC

HMDB ID

HMDB0042059

Secondary Accession Numbers

HMDB42059

Metabolite Identification

Common Name

Vesnarinone

Description

Vesnarinone (INN) is a cardiotonic agent. A mixed phosphodiesterase 3 inhibitor and ion-channel modifier that has modest, dose-dependent, positive inotropic activity, but minimal negative chronotropic activity. Vesnarinone improves ventricular performance most in patients with the worst degree of heart failure.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 09131211572D          

 29 32  0  0  0  0            999 V2000
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    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
    4.2868    0.8250    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
    9.2881   -1.2375    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
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   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
    7.8592   -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
    7.8592   -1.2375    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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    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
    7.1447   -1.6500    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
    5.0013   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 15  4  1  0  0  0  0
 15 13  2  0  0  0  0
 16  3  1  0  0  0  0
 16 14  2  0  0  0  0
 17  5  2  0  0  0  0
 17 13  1  0  0  0  0
 18  6  2  0  0  0  0
 18 15  1  0  0  0  0
 19  7  1  0  0  0  0
 20 14  1  0  0  0  0
 20 19  2  0  0  0  0
 21  8  1  0  0  0  0
 22 16  1  0  0  0  0
 23 18  1  0  0  0  0
 23 21  1  0  0  0  0
 24  9  1  0  0  0  0
 24 10  1  0  0  0  0
 24 17  1  0  0  0  0
 25 11  1  0  0  0  0
 25 12  1  0  0  0  0
 25 22  1  0  0  0  0
 26 21  2  0  0  0  0
 27 22  2  0  0  0  0
 28  1  1  0  0  0  0
 28 19  1  0  0  0  0
 29  2  1  0  0  0  0
 29 20  1  0  0  0  0
M  END

HMDB0042059
     RDKit          3D
Vesnarinone
 54 57  0  0  0  0  0  0  0  0999 V2000
   -8.3464    0.2069    1.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1685    0.9448    1.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0225    0.3169    0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9615   -1.0123    0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8020   -1.5887   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6305   -0.8520   -0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4705   -1.5484   -0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6222   -2.8183   -1.0726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1679   -1.0922   -1.0310 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041   -2.0983   -1.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074   -2.1502   -0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5766   -0.8666   -0.6073 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8938   -0.7270   -0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5040   -1.7692    0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8108   -1.6417    1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5447   -0.5093    0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9654    0.5280    0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526    0.4052   -0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7570    1.7529   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7520    1.9787    0.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6174    0.7543    1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8517    0.7560    1.0122 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8807   -0.4572    1.3303 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8910    0.2513   -1.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6058    0.2118   -0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7173    0.4732    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8907    1.0894    0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8536    2.4330    0.7615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6581    3.1623    0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2215    0.8966    1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3398   -0.4975    2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5553   -0.3562    0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8534   -1.6153    0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8218   -2.6340   -0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2669   -1.7338   -2.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6442   -3.0909   -1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781   -3.0155   -0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5253   -2.2430    0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9451   -2.6706    0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2260   -2.4855    1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2739    1.2582   -0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3477    1.6620   -1.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1018    2.6564   -0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2256    2.1036    1.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4043    2.8535    0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3137   -1.2398    1.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9718    0.2110   -2.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2626    1.2080   -0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6812    0.5558    0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0359    1.0103   -1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    1.0844   -0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7554    4.2215    0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8225    2.6940    1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3403    3.0335   -0.4768 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  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 12 24  1  0
 24 25  1  0
  6 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 27  3  1  0
 25  9  1  0
 18 13  1  0
 23 16  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 14 39  1  0
 15 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 26 51  1  0
 29 52  1  0
 29 53  1  0
 29 54  1  0
M  END


  Mrv0541 09131211572D          

 29 32  0  0  0  0            999 V2000
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    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
    4.2868    0.8250    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
    9.2881   -1.2375    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
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   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
    7.8592   -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
    7.8592   -1.2375    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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    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
    7.1447   -1.6500    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
    5.0013   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 15  4  1  0  0  0  0
 15 13  2  0  0  0  0
 16  3  1  0  0  0  0
 16 14  2  0  0  0  0
 17  5  2  0  0  0  0
 17 13  1  0  0  0  0
 18  6  2  0  0  0  0
 18 15  1  0  0  0  0
 19  7  1  0  0  0  0
 20 14  1  0  0  0  0
 20 19  2  0  0  0  0
 21  8  1  0  0  0  0
 22 16  1  0  0  0  0
 23 18  1  0  0  0  0
 23 21  1  0  0  0  0
 24  9  1  0  0  0  0
 24 10  1  0  0  0  0
 24 17  1  0  0  0  0
 25 11  1  0  0  0  0
 25 12  1  0  0  0  0
 25 22  1  0  0  0  0
 26 21  2  0  0  0  0
 27 22  2  0  0  0  0
 28  1  1  0  0  0  0
 28 19  1  0  0  0  0
 29  2  1  0  0  0  0
 29 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0042059

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C=C(C=C1)C(=O)N1CCN(CC1)C1=CC=C2NC(=O)CCC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H25N3O4/c1-28-19-7-3-16(14-20(19)29-2)22(27)25-11-9-24(10-12-25)17-5-6-18-15(13-17)4-8-21(26)23-18/h3,5-7,13-14H,4,8-12H2,1-2H3,(H,23,26)

> <INCHI_KEY>
ZVNYJIZDIRKMBF-UHFFFAOYSA-N

> <FORMULA>
C22H25N3O4

> <MOLECULAR_WEIGHT>
395.4516

> <EXACT_MASS>
395.184506303

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.71649765559192

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-1,2,3,4-tetrahydroquinolin-2-one

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
2.2375085343333336

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.281563774822803

> <JCHEM_PKA_STRONGEST_BASIC>
2.9420204271915535

> <JCHEM_POLAR_SURFACE_AREA>
71.11

> <JCHEM_REFRACTIVITY>
112.53269999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vesnarinone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0042059
     RDKit          3D
Vesnarinone
 54 57  0  0  0  0  0  0  0  0999 V2000
   -8.3464    0.2069    1.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1685    0.9448    1.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0225    0.3169    0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9615   -1.0123    0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8020   -1.5887   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6305   -0.8520   -0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4705   -1.5484   -0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6222   -2.8183   -1.0726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1679   -1.0922   -1.0310 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041   -2.0983   -1.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074   -2.1502   -0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5766   -0.8666   -0.6073 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8938   -0.7270   -0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5040   -1.7692    0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8108   -1.6417    1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5447   -0.5093    0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9654    0.5280    0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526    0.4052   -0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7570    1.7529   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7520    1.9787    0.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6174    0.7543    1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8517    0.7560    1.0122 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8807   -0.4572    1.3303 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8910    0.2513   -1.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6058    0.2118   -0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7173    0.4732    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8907    1.0894    0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8536    2.4330    0.7615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6581    3.1623    0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2215    0.8966    1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3398   -0.4975    2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5553   -0.3562    0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8534   -1.6153    0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8218   -2.6340   -0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2669   -1.7338   -2.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6442   -3.0909   -1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781   -3.0155   -0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5253   -2.2430    0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9451   -2.6706    0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2260   -2.4855    1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2739    1.2582   -0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3477    1.6620   -1.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1018    2.6564   -0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2256    2.1036    1.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4043    2.8535    0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3137   -1.2398    1.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9718    0.2110   -2.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2626    1.2080   -0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6812    0.5558    0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0359    1.0103   -1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    1.0844   -0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7554    4.2215    0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8225    2.6940    1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3403    3.0335   -0.4768 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  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 12 24  1  0
 24 25  1  0
  6 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 27  3  1  0
 25  9  1  0
 18 13  1  0
 23 16  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 14 39  1  0
 15 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 26 51  1  0
 29 52  1  0
 29 53  1  0
 29 54  1  0
M  END

HEADER    PROTEIN                                 13-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-12         0                                  
HETATM    1  C   UNK     0      18.672   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.004  -3.080   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       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       9.336  -0.770   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      12.003  -2.310   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      18.672   0.000   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      16.004   1.540   0.000  0.00  0.00           O+0
CONECT    1   28                                                            
CONECT    2   29                                                            
CONECT    3    7   16                                                       
CONECT    4    8   15                                                       
CONECT    5    6   17                                                       
CONECT    6    5   18                                                       
CONECT    7    3   19                                                       
CONECT    8    4   21                                                       
CONECT    9   11   24                                                       
CONECT   10   12   24                                                       
CONECT   11    9   25                                                       
CONECT   12   10   25                                                       
CONECT   13   15   17                                                       
CONECT   14   16   20                                                       
CONECT   15    4   13   18                                                  
CONECT   16    3   14   22                                                  
CONECT   17    5   13   24                                                  
CONECT   18    6   15   23                                                  
CONECT   19    7   20   28                                                  
CONECT   20   14   19   29                                                  
CONECT   21    8   23   26                                                  
CONECT   22   16   25   27                                                  
CONECT   23   18   21                                                       
CONECT   24    9   10   17                                                  
CONECT   25   11   12   22                                                  
CONECT   26   21                                                            
CONECT   27   22                                                            
CONECT   28    1   19                                                       
CONECT   29    2   20                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0042059
HETATM    1  C1  UNL     1      -8.346   0.207   1.233  1.00  0.00           C  
HETATM    2  O1  UNL     1      -7.168   0.945   1.071  1.00  0.00           O  
HETATM    3  C2  UNL     1      -6.022   0.317   0.613  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.961  -1.012   0.299  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.802  -1.589  -0.152  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.631  -0.852  -0.312  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.470  -1.548  -0.796  1.00  0.00           C  
HETATM    8  O2  UNL     1      -2.622  -2.818  -1.073  1.00  0.00           O  
HETATM    9  N1  UNL     1      -1.168  -1.092  -1.031  1.00  0.00           N  
HETATM   10  C7  UNL     1      -0.204  -2.098  -1.551  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.907  -2.150  -0.492  1.00  0.00           C  
HETATM   12  N2  UNL     1       1.577  -0.867  -0.607  1.00  0.00           N  
HETATM   13  C9  UNL     1       2.894  -0.727  -0.142  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.504  -1.769   0.567  1.00  0.00           C  
HETATM   15  C11 UNL     1       4.811  -1.642   1.027  1.00  0.00           C  
HETATM   16  C12 UNL     1       5.545  -0.509   0.810  1.00  0.00           C  
HETATM   17  C13 UNL     1       4.965   0.528   0.115  1.00  0.00           C  
HETATM   18  C14 UNL     1       3.653   0.405  -0.349  1.00  0.00           C  
HETATM   19  C15 UNL     1       5.757   1.753  -0.137  1.00  0.00           C  
HETATM   20  C16 UNL     1       6.752   1.979   0.969  1.00  0.00           C  
HETATM   21  C17 UNL     1       7.617   0.754   1.096  1.00  0.00           C  
HETATM   22  O3  UNL     1       8.852   0.756   1.012  1.00  0.00           O  
HETATM   23  N3  UNL     1       6.881  -0.457   1.330  1.00  0.00           N  
HETATM   24  C18 UNL     1       0.891   0.251  -1.188  1.00  0.00           C  
HETATM   25  C19 UNL     1      -0.606   0.212  -0.842  1.00  0.00           C  
HETATM   26  C20 UNL     1      -3.717   0.473   0.008  1.00  0.00           C  
HETATM   27  C21 UNL     1      -4.891   1.089   0.471  1.00  0.00           C  
HETATM   28  O4  UNL     1      -4.854   2.433   0.762  1.00  0.00           O  
HETATM   29  C22 UNL     1      -3.658   3.162   0.593  1.00  0.00           C  
HETATM   30  H1  UNL     1      -9.221   0.897   1.345  1.00  0.00           H  
HETATM   31  H2  UNL     1      -8.340  -0.498   2.066  1.00  0.00           H  
HETATM   32  H3  UNL     1      -8.555  -0.356   0.283  1.00  0.00           H  
HETATM   33  H4  UNL     1      -6.853  -1.615   0.411  1.00  0.00           H  
HETATM   34  H5  UNL     1      -4.822  -2.634  -0.380  1.00  0.00           H  
HETATM   35  H6  UNL     1       0.267  -1.734  -2.482  1.00  0.00           H  
HETATM   36  H7  UNL     1      -0.644  -3.091  -1.624  1.00  0.00           H  
HETATM   37  H8  UNL     1       1.578  -3.015  -0.687  1.00  0.00           H  
HETATM   38  H9  UNL     1       0.525  -2.243   0.523  1.00  0.00           H  
HETATM   39  H10 UNL     1       2.945  -2.671   0.753  1.00  0.00           H  
HETATM   40  H11 UNL     1       5.226  -2.486   1.569  1.00  0.00           H  
HETATM   41  H12 UNL     1       3.274   1.258  -0.884  1.00  0.00           H  
HETATM   42  H13 UNL     1       6.348   1.662  -1.084  1.00  0.00           H  
HETATM   43  H14 UNL     1       5.102   2.656  -0.208  1.00  0.00           H  
HETATM   44  H15 UNL     1       6.226   2.104   1.922  1.00  0.00           H  
HETATM   45  H16 UNL     1       7.404   2.853   0.757  1.00  0.00           H  
HETATM   46  H17 UNL     1       7.314  -1.240   1.848  1.00  0.00           H  
HETATM   47  H18 UNL     1       0.972   0.211  -2.276  1.00  0.00           H  
HETATM   48  H19 UNL     1       1.263   1.208  -0.822  1.00  0.00           H  
HETATM   49  H20 UNL     1      -0.681   0.556   0.223  1.00  0.00           H  
HETATM   50  H21 UNL     1      -1.036   1.010  -1.474  1.00  0.00           H  
HETATM   51  H22 UNL     1      -2.855   1.084  -0.099  1.00  0.00           H  
HETATM   52  H23 UNL     1      -3.755   4.222   0.835  1.00  0.00           H  
HETATM   53  H24 UNL     1      -2.823   2.694   1.187  1.00  0.00           H  
HETATM   54  H25 UNL     1      -3.340   3.033  -0.477  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3
CONECT    3    4    4   27
CONECT    4    5   33
CONECT    5    6    6   34
CONECT    6    7   26
CONECT    7    8    8    9
CONECT    9   10   25
CONECT   10   11   35   36
CONECT   11   12   37   38
CONECT   12   13   24
CONECT   13   14   14   18
CONECT   14   15   39
CONECT   15   16   16   40
CONECT   16   17   23
CONECT   17   18   18   19
CONECT   18   41
CONECT   19   20   42   43
CONECT   20   21   44   45
CONECT   21   22   22   23
CONECT   23   46
CONECT   24   25   47   48
CONECT   25   49   50
CONECT   26   27   27   51
CONECT   27   28
CONECT   28   29
CONECT   29   52   53   54
END

HMDB0042059
     RDKit          3D
Vesnarinone
 54 57  0  0  0  0  0  0  0  0999 V2000
   -8.3464    0.2069    1.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1685    0.9448    1.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0225    0.3169    0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9615   -1.0123    0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8020   -1.5887   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6305   -0.8520   -0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4705   -1.5484   -0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6222   -2.8183   -1.0726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1679   -1.0922   -1.0310 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041   -2.0983   -1.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074   -2.1502   -0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5766   -0.8666   -0.6073 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8938   -0.7270   -0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5040   -1.7692    0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8108   -1.6417    1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5447   -0.5093    0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9654    0.5280    0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526    0.4052   -0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7570    1.7529   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7520    1.9787    0.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6174    0.7543    1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8517    0.7560    1.0122 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8807   -0.4572    1.3303 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8910    0.2513   -1.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6058    0.2118   -0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7173    0.4732    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8907    1.0894    0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8536    2.4330    0.7615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6581    3.1623    0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2215    0.8966    1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3398   -0.4975    2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5553   -0.3562    0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8534   -1.6153    0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8218   -2.6340   -0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2669   -1.7338   -2.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6442   -3.0909   -1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781   -3.0155   -0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5253   -2.2430    0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9451   -2.6706    0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2260   -2.4855    1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2739    1.2582   -0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3477    1.6620   -1.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1018    2.6564   -0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2256    2.1036    1.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4043    2.8535    0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3137   -1.2398    1.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9718    0.2110   -2.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2626    1.2080   -0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6812    0.5558    0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0359    1.0103   -1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    1.0844   -0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7554    4.2215    0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8225    2.6940    1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3403    3.0335   -0.4768 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  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 12 24  1  0
 24 25  1  0
  6 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 27  3  1  0
 25  9  1  0
 18 13  1  0
 23 16  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 14 39  1  0
 15 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 26 51  1  0
 29 52  1  0
 29 53  1  0
 29 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Arkin Z	Kegg
3,4-Dihydro-6-(4-(3,4-dimethoxybenzoyl)-1-piperazinyl)-2-1H-quinolinone	HMDB

Chemical Formula

C₂₂H₂₅N₃O₄

Average Molecular Weight

395.4516

Monoisotopic Molecular Weight

395.184506303

IUPAC Name

6-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-1,2,3,4-tetrahydroquinolin-2-one

Traditional Name

vesnarinone

CAS Registry Number

81840-15-5

SMILES

COC1=C(OC)C=C(C=C1)C(=O)N1CCN(CC1)C1=CC=C2NC(=O)CCC2=C1

InChI Identifier

InChI=1S/C22H25N3O4/c1-28-19-7-3-16(14-20(19)29-2)22(27)25-11-9-24(10-12-25)17-5-6-18-15(13-17)4-8-21(26)23-18/h3,5-7,13-14H,4,8-12H2,1-2H3,(H,23,26)

InChI Key

ZVNYJIZDIRKMBF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

N-arylpiperazines

Alternative Parents

Substituents

N-arylpiperazine
Aminoquinoline
Tetrahydroquinolone
Quinolone
Tetrahydroquinoline
Dimethoxybenzene
O-dimethoxybenzene
Benzamide
Benzoic acid or derivatives
Anisole
Phenoxy compound
Benzoyl
Phenol ether
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Methoxybenzene
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Tertiary amine
Amino acid or derivatives
Carboxamide group
Lactam
Carboxylic acid derivative
Azacycle
Ether
Carbonyl group
Amine
Organic oxygen compound
Organooxygen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0042059)

Source

Exogenous

Exogenous (HMDB: HMDB0042059)

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
Water Solubility	0.097 g/L	ALOGPS
logP	2.34	ALOGPS
logP	2.24	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	15.28	ChemAxon
pKa (Strongest Basic)	2.94	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	71.11 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	112.53 m³·mol⁻¹	ChemAxon
Polarizability	42.72 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DarkChem	[M+H]+	195.199	31661259
DarkChem	[M-H]-	194.007	31661259
DeepCCS	[M+H]+	190.644	30932474
DeepCCS	[M-H]-	188.286	30932474
DeepCCS	[M-2H]-	222.092	30932474
DeepCCS	[M+Na]+	197.32	30932474
AllCCS	[M+H]+	196.0	32859911
AllCCS	[M+H-H2O]+	193.5	32859911
AllCCS	[M+NH4]+	198.3	32859911
AllCCS	[M+Na]+	199.0	32859911
AllCCS	[M-H]-	195.7	32859911
AllCCS	[M+Na-2H]-	196.0	32859911
AllCCS	[M+HCOO]-	196.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.41 minutes	32390414
Predicted by Siyang on May 30, 2022	10.532 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.8 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	39.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1485.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	188.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	152.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	161.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	64.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	288.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	443.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	145.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	818.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	315.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1193.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	312.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	283.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	291.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	359.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	23.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Vesnarinone	COC1=C(OC)C=C(C=C1)C(=O)N1CCN(CC1)C1=CC=C2NC(=O)CCC2=C1	4642.2	Standard polar	33892256
Vesnarinone	COC1=C(OC)C=C(C=C1)C(=O)N1CCN(CC1)C1=CC=C2NC(=O)CCC2=C1	3414.3	Standard non polar	33892256
Vesnarinone	COC1=C(OC)C=C(C=C1)C(=O)N1CCN(CC1)C1=CC=C2NC(=O)CCC2=C1	4155.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Vesnarinone,1TMS,isomer #1	COC1=CC=C(C(=O)N2CCN(C3=CC=C4C(=C3)CCC(=O)N4[Si](C)(C)C)CC2)C=C1OC	3871.3	Semi standard non polar	33892256
Vesnarinone,1TMS,isomer #1	COC1=CC=C(C(=O)N2CCN(C3=CC=C4C(=C3)CCC(=O)N4[Si](C)(C)C)CC2)C=C1OC	3584.2	Standard non polar	33892256
Vesnarinone,1TBDMS,isomer #1	COC1=CC=C(C(=O)N2CCN(C3=CC=C4C(=C3)CCC(=O)N4[Si](C)(C)C(C)(C)C)CC2)C=C1OC	4119.4	Semi standard non polar	33892256
Vesnarinone,1TBDMS,isomer #1	COC1=CC=C(C(=O)N2CCN(C3=CC=C4C(=C3)CCC(=O)N4[Si](C)(C)C(C)(C)C)CC2)C=C1OC	3802.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Vesnarinone GC-MS (Non-derivatized) - 70eV, Positive	splash10-00li-0927000000-754895724af1ecfea841	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vesnarinone 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 - Vesnarinone 10V, Positive-QTOF	splash10-0002-0009000000-0e5f37473ec2cf3a7d95	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vesnarinone 20V, Positive-QTOF	splash10-0002-0309000000-3ddb6c64a47b77bcb172	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vesnarinone 40V, Positive-QTOF	splash10-0002-0901000000-dd0deabfe3b7e9140e49	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vesnarinone 10V, Negative-QTOF	splash10-0006-0009000000-9d6936e8b1fa8465b878	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vesnarinone 20V, Negative-QTOF	splash10-0006-2119000000-524f3b6af424f0c0fc05	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vesnarinone 40V, Negative-QTOF	splash10-0006-9337000000-e2d551f42f82f85ed752	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vesnarinone 10V, Positive-QTOF	splash10-0002-0009000000-5219ce8a0684a2e068af	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vesnarinone 20V, Positive-QTOF	splash10-0002-0219000000-079327a9e77034c13ff1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vesnarinone 40V, Positive-QTOF	splash10-000l-0935000000-8f54ed9c96060dd61aab	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vesnarinone 10V, Negative-QTOF	splash10-0006-0009000000-3c16d595d445d736ff02	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vesnarinone 20V, Negative-QTOF	splash10-0006-0009000000-a5181fc183843f202a65	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vesnarinone 40V, Negative-QTOF	splash10-05cr-0579000000-c3815409f090deb5e6c1	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB12082

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5461

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Vesnarinone

METLIN ID

Not Available

PubChem Compound

5663

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

Not Available

Showing metabocard for Vesnarinone (HMDB0042059)

MOL for HMDB0042059 (Vesnarinone)

3D MOL for HMDB0042059 (Vesnarinone)

3D SDF for HMDB0042059 (Vesnarinone)

3D-SDF for HMDB0042059 (Vesnarinone)

PDB for HMDB0042059 (Vesnarinone)

3D PDB for HMDB0042059 (Vesnarinone)

SMILES for HMDB0042059 (Vesnarinone)

INCHI for HMDB0042059 (Vesnarinone)

Structure for HMDB0042059 (Vesnarinone)

3D Structure for HMDB0042059 (Vesnarinone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra