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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (6) Show 6 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:50 UTC

Update Date

2022-03-07 02:51:47 UTC

HMDB ID

HMDB0014905

Secondary Accession Numbers

HMDB14905

Metabolite Identification

Common Name

Benzquinamide

Description

Benzquinamide, also known as benzchinamid or BZQ, belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives. Benzquinamide is a drug which is used to prevent and treat nausea and vomiting associated with anesthesia and surgery, administered intramuscularly or intravenously. Benzquinamide is a discontinued antiemetic drug used in post-operative care. Benzquinamide is a very strong basic compound (based on its pKa). Benzquinamide is a potentially toxic compound.

Structure

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

767
  Mrv0541 02231214592D          

 29 31  0  0  1  0            999 V2000
    2.3660    0.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0029    2.7198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4663    1.8748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0853    1.8548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5639   -0.6374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692   -1.8948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5639    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264    0.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264   -1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784   -1.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    0.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929   -0.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2651    1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7436    0.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0060    1.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7502    1.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0853   -2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692    1.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596   -3.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0885   -3.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564    1.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7157    3.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1792    1.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 24  1  0  0  0  0
  2 17  2  0  0  0  0
  3 20  1  0  0  0  0
  3 28  1  0  0  0  0
  4 21  1  0  0  0  0
  4 29  1  0  0  0  0
  5 24  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END

HMDB0014905
     RDKit          3D
Benzquinamide
 61 63  0  0  0  0  0  0  0  0999 V2000
   -3.9689   -2.2991    0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5510   -1.4348    1.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8324   -0.0522    1.6338 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1577    0.4234    2.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0879    0.2500    0.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9675    0.8944    1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3876    2.0779    0.8879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6120    0.5585    0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6752    0.6091    1.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5774    0.0413    1.4201 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415   -1.0476    2.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9746   -1.9135    1.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9244   -1.0521    0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2757   -1.3207    0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0827   -0.4609   -0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4366   -0.7292   -0.2595 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9840   -1.8264    0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5567    0.6305   -0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4001    1.4517   -1.5796 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0001    2.5822   -2.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1937    0.8932   -0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3924    0.0376   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9327    0.2069    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4148    1.4986   -0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0948    1.3934   -0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4072    0.7320   -1.7557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2271    1.3049   -2.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5590    0.6166   -3.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6712    2.4594   -2.4405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3955   -2.0622   -0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8344   -3.3772    0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0380   -2.1851    0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4760   -1.5951    2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1236   -1.8149    2.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5027   -0.2233    2.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0899    1.4913    2.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7293   -0.6329    1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5125    0.1183   -0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7669    1.1474    0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6321   -0.5195    0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4781    1.7137    1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803    0.1377    2.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346   -0.6877    3.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1810   -1.6665    2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079   -2.5553    0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956   -2.5927    2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6367   -2.1806    1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4093   -2.7398    0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1504   -1.6321    1.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0103   -2.0208   -0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510    3.4605   -1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7147    2.8172   -3.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0485    2.3043   -2.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7805    1.7554   -1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4338   -0.6154   -0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7593    1.6595   -1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6736    2.3559    0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5787    2.3944   -0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5319    0.1337   -3.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5065    1.2779   -4.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7983   -0.1911   -4.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  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  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 25  8  1  0
 23 10  1  0
 22 13  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  5 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 14 47  1  0
 17 48  1  0
 17 49  1  0
 17 50  1  0
 20 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 23 55  1  0
 24 56  1  0
 24 57  1  0
 25 58  1  0
 28 59  1  0
 28 60  1  0
 28 61  1  0
M  END

767
  Mrv0541 02231214592D          

 29 31  0  0  1  0            999 V2000
    2.3660    0.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0029    2.7198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4663    1.8748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0853    1.8548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5639   -0.6374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692   -1.8948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5639    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264    0.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264   -1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784   -1.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    0.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929   -0.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2651    1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7436    0.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0060    1.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7502    1.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0853   -2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692    1.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596   -3.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0885   -3.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564    1.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7157    3.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1792    1.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 24  1  0  0  0  0
  2 17  2  0  0  0  0
  3 20  1  0  0  0  0
  3 28  1  0  0  0  0
  4 21  1  0  0  0  0
  4 29  1  0  0  0  0
  5 24  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014905

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(CC)C(=O)C1CN2CCC3=CC(OC)=C(OC)C=C3C2CC1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3

> <INCHI_KEY>
JSZILQVIPPROJI-UHFFFAOYSA-N

> <FORMULA>
C22H32N2O5

> <MOLECULAR_WEIGHT>
404.4999

> <EXACT_MASS>
404.231122144

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
45.27184728373448

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(diethylcarbamoyl)-9,10-dimethoxy-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl acetate

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
1.419519497333333

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.607785395751204

> <JCHEM_PKA_STRONGEST_BASIC>
7.503061934457392

> <JCHEM_POLAR_SURFACE_AREA>
68.31

> <JCHEM_REFRACTIVITY>
110.471

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzquinamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014905
     RDKit          3D
Benzquinamide
 61 63  0  0  0  0  0  0  0  0999 V2000
   -3.9689   -2.2991    0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5510   -1.4348    1.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8324   -0.0522    1.6338 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1577    0.4234    2.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0879    0.2500    0.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9675    0.8944    1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3876    2.0779    0.8879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6120    0.5585    0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6752    0.6091    1.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5774    0.0413    1.4201 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415   -1.0476    2.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9746   -1.9135    1.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9244   -1.0521    0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2757   -1.3207    0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0827   -0.4609   -0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4366   -0.7292   -0.2595 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9840   -1.8264    0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5567    0.6305   -0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4001    1.4517   -1.5796 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0001    2.5822   -2.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1937    0.8932   -0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3924    0.0376   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9327    0.2069    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4148    1.4986   -0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0948    1.3934   -0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4072    0.7320   -1.7557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2271    1.3049   -2.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5590    0.6166   -3.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6712    2.4594   -2.4405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3955   -2.0622   -0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8344   -3.3772    0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0380   -2.1851    0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4760   -1.5951    2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1236   -1.8149    2.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5027   -0.2233    2.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0899    1.4913    2.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7293   -0.6329    1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5125    0.1183   -0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7669    1.1474    0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6321   -0.5195    0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4781    1.7137    1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803    0.1377    2.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346   -0.6877    3.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1810   -1.6665    2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079   -2.5553    0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956   -2.5927    2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6367   -2.1806    1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4093   -2.7398    0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1504   -1.6321    1.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0103   -2.0208   -0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510    3.4605   -1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7147    2.8172   -3.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0485    2.3043   -2.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7805    1.7554   -1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4338   -0.6154   -0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7593    1.6595   -1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6736    2.3559    0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5787    2.3944   -0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5319    0.1337   -3.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5065    1.2779   -4.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7983   -0.1911   -4.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  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  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 25  8  1  0
 23 10  1  0
 22 13  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  5 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 14 47  1  0
 17 48  1  0
 17 49  1  0
 17 50  1  0
 20 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 23 55  1  0
 24 56  1  0
 24 57  1  0
 25 58  1  0
 28 59  1  0
 28 60  1  0
 28 61  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 767                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       4.417   1.158   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       3.080  -1.232   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      11.205   5.077   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      13.937   3.500   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       5.759   3.462   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       8.519  -1.190   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       4.423  -3.537   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       8.519   0.350   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.747  -1.222   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.143   1.174   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.747   0.382   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.143  -2.013   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.853  -1.960   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.853   1.120   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.187  -1.190   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.187   0.350   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.417  -1.997   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.828   2.724   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.588   1.131   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.211   3.537   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.600   2.735   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.092  -4.312   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.759  -4.302   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.423   2.698   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.098  -5.852   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.765  -5.842   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.092   3.473   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.536   5.852   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.268   2.725   0.000  0.00  0.00           C+0
CONECT    1   11   24                                                       
CONECT    2   17                                                            
CONECT    3   20   28                                                       
CONECT    4   21   29                                                       
CONECT    5   24                                                            
CONECT    6    8   12   13                                                  
CONECT    7   17   22   23                                                  
CONECT    8    6   10   14                                                  
CONECT    9   11   12   17                                                  
CONECT   10    8   11                                                       
CONECT   11    1    9   10                                                  
CONECT   12    6    9                                                       
CONECT   13    6   15                                                       
CONECT   14    8   16   18                                                  
CONECT   15   13   16                                                       
CONECT   16   14   15   19                                                  
CONECT   17    2    7    9                                                  
CONECT   18   14   20                                                       
CONECT   19   16   21                                                       
CONECT   20    3   18   21                                                  
CONECT   21    4   19   20                                                  
CONECT   22    7   25                                                       
CONECT   23    7   26                                                       
CONECT   24    1    5   27                                                  
CONECT   25   22                                                            
CONECT   26   23                                                            
CONECT   27   24                                                            
CONECT   28    3                                                            
CONECT   29    4                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0014905
HETATM    1  C1  UNL     1      -3.969  -2.299   0.679  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.551  -1.435   1.853  1.00  0.00           C  
HETATM    3  N1  UNL     1      -3.832  -0.052   1.634  1.00  0.00           N  
HETATM    4  C3  UNL     1      -5.158   0.423   2.072  1.00  0.00           C  
HETATM    5  C4  UNL     1      -6.088   0.250   0.906  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.968   0.894   1.044  1.00  0.00           C  
HETATM    7  O1  UNL     1      -3.388   2.078   0.888  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.612   0.559   0.613  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.675   0.609   1.792  1.00  0.00           C  
HETATM   10  N2  UNL     1       0.577   0.041   1.420  1.00  0.00           N  
HETATM   11  C8  UNL     1       1.041  -1.048   2.145  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.975  -1.913   1.333  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.924  -1.052   0.574  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.276  -1.321   0.524  1.00  0.00           C  
HETATM   15  C12 UNL     1       5.083  -0.461  -0.208  1.00  0.00           C  
HETATM   16  O2  UNL     1       6.437  -0.729  -0.259  1.00  0.00           O  
HETATM   17  C13 UNL     1       6.984  -1.826   0.400  1.00  0.00           C  
HETATM   18  C14 UNL     1       4.557   0.631  -0.867  1.00  0.00           C  
HETATM   19  O3  UNL     1       5.400   1.452  -1.580  1.00  0.00           O  
HETATM   20  C15 UNL     1       5.000   2.582  -2.289  1.00  0.00           C  
HETATM   21  C16 UNL     1       3.194   0.893  -0.810  1.00  0.00           C  
HETATM   22  C17 UNL     1       2.392   0.038  -0.082  1.00  0.00           C  
HETATM   23  C18 UNL     1       0.933   0.207   0.055  1.00  0.00           C  
HETATM   24  C19 UNL     1       0.415   1.499  -0.476  1.00  0.00           C  
HETATM   25  C20 UNL     1      -1.095   1.393  -0.543  1.00  0.00           C  
HETATM   26  O4  UNL     1      -1.407   0.732  -1.756  1.00  0.00           O  
HETATM   27  C21 UNL     1      -2.227   1.305  -2.725  1.00  0.00           C  
HETATM   28  C22 UNL     1      -2.559   0.617  -3.999  1.00  0.00           C  
HETATM   29  O5  UNL     1      -2.671   2.459  -2.440  1.00  0.00           O  
HETATM   30  H1  UNL     1      -3.395  -2.062  -0.244  1.00  0.00           H  
HETATM   31  H2  UNL     1      -3.834  -3.377   0.928  1.00  0.00           H  
HETATM   32  H3  UNL     1      -5.038  -2.185   0.417  1.00  0.00           H  
HETATM   33  H4  UNL     1      -2.476  -1.595   2.021  1.00  0.00           H  
HETATM   34  H5  UNL     1      -4.124  -1.815   2.732  1.00  0.00           H  
HETATM   35  H6  UNL     1      -5.503  -0.223   2.897  1.00  0.00           H  
HETATM   36  H7  UNL     1      -5.090   1.491   2.369  1.00  0.00           H  
HETATM   37  H8  UNL     1      -6.729  -0.633   1.093  1.00  0.00           H  
HETATM   38  H9  UNL     1      -5.513   0.118  -0.055  1.00  0.00           H  
HETATM   39  H10 UNL     1      -6.767   1.147   0.816  1.00  0.00           H  
HETATM   40  H11 UNL     1      -1.632  -0.519   0.280  1.00  0.00           H  
HETATM   41  H12 UNL     1      -0.478   1.714   1.953  1.00  0.00           H  
HETATM   42  H13 UNL     1      -1.080   0.138   2.667  1.00  0.00           H  
HETATM   43  H14 UNL     1       1.635  -0.688   3.034  1.00  0.00           H  
HETATM   44  H15 UNL     1       0.181  -1.667   2.495  1.00  0.00           H  
HETATM   45  H16 UNL     1       1.408  -2.555   0.603  1.00  0.00           H  
HETATM   46  H17 UNL     1       2.496  -2.593   2.038  1.00  0.00           H  
HETATM   47  H18 UNL     1       4.637  -2.181   1.052  1.00  0.00           H  
HETATM   48  H19 UNL     1       6.409  -2.740   0.218  1.00  0.00           H  
HETATM   49  H20 UNL     1       7.150  -1.632   1.480  1.00  0.00           H  
HETATM   50  H21 UNL     1       8.010  -2.021  -0.018  1.00  0.00           H  
HETATM   51  H22 UNL     1       4.751   3.460  -1.680  1.00  0.00           H  
HETATM   52  H23 UNL     1       5.715   2.817  -3.127  1.00  0.00           H  
HETATM   53  H24 UNL     1       4.048   2.304  -2.829  1.00  0.00           H  
HETATM   54  H25 UNL     1       2.780   1.755  -1.331  1.00  0.00           H  
HETATM   55  H26 UNL     1       0.434  -0.615  -0.526  1.00  0.00           H  
HETATM   56  H27 UNL     1       0.759   1.659  -1.522  1.00  0.00           H  
HETATM   57  H28 UNL     1       0.674   2.356   0.177  1.00  0.00           H  
HETATM   58  H29 UNL     1      -1.579   2.394  -0.486  1.00  0.00           H  
HETATM   59  H30 UNL     1      -3.532   0.134  -3.862  1.00  0.00           H  
HETATM   60  H31 UNL     1      -2.506   1.278  -4.878  1.00  0.00           H  
HETATM   61  H32 UNL     1      -1.798  -0.191  -4.160  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   33   34
CONECT    3    4    6
CONECT    4    5   35   36
CONECT    5   37   38   39
CONECT    6    7    7    8
CONECT    8    9   25   40
CONECT    9   10   41   42
CONECT   10   11   23
CONECT   11   12   43   44
CONECT   12   13   45   46
CONECT   13   14   14   22
CONECT   14   15   47
CONECT   15   16   18   18
CONECT   16   17
CONECT   17   48   49   50
CONECT   18   19   21
CONECT   19   20
CONECT   20   51   52   53
CONECT   21   22   22   54
CONECT   22   23
CONECT   23   24   55
CONECT   24   25   56   57
CONECT   25   26   58
CONECT   26   27
CONECT   27   28   29   29
CONECT   28   59   60   61
END

HMDB0014905
     RDKit          3D
Benzquinamide
 61 63  0  0  0  0  0  0  0  0999 V2000
   -3.9689   -2.2991    0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5510   -1.4348    1.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8324   -0.0522    1.6338 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1577    0.4234    2.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0879    0.2500    0.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9675    0.8944    1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3876    2.0779    0.8879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6120    0.5585    0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6752    0.6091    1.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5774    0.0413    1.4201 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415   -1.0476    2.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9746   -1.9135    1.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9244   -1.0521    0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2757   -1.3207    0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0827   -0.4609   -0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4366   -0.7292   -0.2595 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9840   -1.8264    0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5567    0.6305   -0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4001    1.4517   -1.5796 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0001    2.5822   -2.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1937    0.8932   -0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3924    0.0376   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9327    0.2069    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4148    1.4986   -0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0948    1.3934   -0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4072    0.7320   -1.7557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2271    1.3049   -2.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5590    0.6166   -3.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6712    2.4594   -2.4405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3955   -2.0622   -0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8344   -3.3772    0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0380   -2.1851    0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4760   -1.5951    2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1236   -1.8149    2.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5027   -0.2233    2.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0899    1.4913    2.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7293   -0.6329    1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5125    0.1183   -0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7669    1.1474    0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6321   -0.5195    0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4781    1.7137    1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803    0.1377    2.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346   -0.6877    3.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1810   -1.6665    2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079   -2.5553    0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956   -2.5927    2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6367   -2.1806    1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4093   -2.7398    0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1504   -1.6321    1.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0103   -2.0208   -0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510    3.4605   -1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7147    2.8172   -3.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0485    2.3043   -2.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7805    1.7554   -1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4338   -0.6154   -0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7593    1.6595   -1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6736    2.3559    0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5787    2.3944   -0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5319    0.1337   -3.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5065    1.2779   -4.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7983   -0.1911   -4.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
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 28 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(Acetoxy)-N,N-diethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H-benzo[a]quinolizine-3-carboxamide	ChEBI
2-(Acetyloxy)-N,N-diethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H-benzo[a]quinolizine-3-carboxamide	ChEBI
Benzchinamid	ChEBI
Benzochinamide	ChEBI
Benzquinamida	ChEBI
Benzquinamidum	ChEBI
BZQ	ChEBI
Emete-CON	ChEBI
Emite-CON	HMDB
Benzquinamide hydrochloride	HMDB
Benzquinamide, (2alpha,3beta,11balpha)-isomer	HMDB

Chemical Formula

C₂₂H₃₂N₂O₅

Average Molecular Weight

404.4999

Monoisotopic Molecular Weight

404.231122144

IUPAC Name

3-(diethylcarbamoyl)-9,10-dimethoxy-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl acetate

Traditional Name

benzquinamide

CAS Registry Number

63-12-7

SMILES

CCN(CC)C(=O)C1CN2CCC3=CC(OC)=C(OC)C=C3C2CC1OC(C)=O

InChI Identifier

InChI=1S/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3

InChI Key

JSZILQVIPPROJI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrahydroisoquinolines

Sub Class

Not Available

Direct Parent

Tetrahydroisoquinolines

Alternative Parents

Substituents

Tetrahydroisoquinoline
3-piperidinecarboxamide
Piperidinecarboxamide
Anisole
Alkyl aryl ether
Aralkylamine
Benzenoid
Piperidine
Tertiary carboxylic acid amide
Tertiary aliphatic amine
Amino acid or derivatives
Tertiary amine
Carboxamide group
Carboxylic acid ester
Azacycle
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Organic oxide
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

monocarboxylic acid amide (CHEBI:27662 )

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0014905)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	131 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.49 g/L	Not Available
LogP	1.7	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.49 g/L	ALOGPS
logP	2.49	ALOGPS
logP	1.42	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	19.61	ChemAxon
pKa (Strongest Basic)	7.5	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	68.31 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	110.47 m³·mol⁻¹	ChemAxon
Polarizability	45.27 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
DarkChem	[M+H]+	196.265	31661259
DarkChem	[M-H]-	194.101	31661259
DeepCCS	[M+H]+	195.255	30932474
DeepCCS	[M-H]-	192.897	30932474
DeepCCS	[M-2H]-	227.038	30932474
DeepCCS	[M+Na]+	202.265	30932474
AllCCS	[M+H]+	197.6	32859911
AllCCS	[M+H-H2O]+	195.1	32859911
AllCCS	[M+NH4]+	199.8	32859911
AllCCS	[M+Na]+	200.5	32859911
AllCCS	[M-H]-	200.0	32859911
AllCCS	[M+Na-2H]-	200.9	32859911
AllCCS	[M+HCOO]-	202.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Benzquinamide	CCN(CC)C(=O)C1CN2CCC3=CC(OC)=C(OC)C=C3C2CC1OC(C)=O	3841.2	Standard polar	33892256
Benzquinamide	CCN(CC)C(=O)C1CN2CCC3=CC(OC)=C(OC)C=C3C2CC1OC(C)=O	2949.2	Standard non polar	33892256
Benzquinamide	CCN(CC)C(=O)C1CN2CCC3=CC(OC)=C(OC)C=C3C2CC1OC(C)=O	3156.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Benzquinamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0k96-9568000000-6b685914d6379fe4ade1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzquinamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzquinamide 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 - Benzquinamide 10V, Positive-QTOF	splash10-0a4i-1009700000-a59ff211896fa2c78dfa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzquinamide 20V, Positive-QTOF	splash10-01ow-1129100000-627c037d0f8edcbec8f5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzquinamide 40V, Positive-QTOF	splash10-0006-3391000000-04c5d65445234b39e81b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzquinamide 10V, Negative-QTOF	splash10-0udi-2007900000-5c40f4f60b18620c5ddd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzquinamide 20V, Negative-QTOF	splash10-08fr-8905100000-25ab670bbe4dc21b9838	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzquinamide 40V, Negative-QTOF	splash10-0592-9116000000-287ef9c49a21833dc0f8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzquinamide 10V, Positive-QTOF	splash10-0a4i-0003900000-94b82118775e38664991	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzquinamide 20V, Positive-QTOF	splash10-001i-0049100000-6007eb37eaad16b79bdf	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzquinamide 40V, Positive-QTOF	splash10-00dl-1293000000-f8058ae49c091d230806	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzquinamide 10V, Negative-QTOF	splash10-0zfr-7001900000-ceb46a1df957a2e842b7	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzquinamide 20V, Negative-QTOF	splash10-0a4i-9003200000-cd124084ed1743997369	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzquinamide 40V, Negative-QTOF	splash10-0pb9-9248100000-70dec8f36a9c782aa0d6	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00767	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00767	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00767

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2252

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Benzquinamide

METLIN ID

Not Available

PubChem Compound

2342

PDB ID

Not Available

ChEBI ID

27662

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

Enzymes

Enzyme Details

1. Histamine H1 receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: In peripheral tissues, the H1 subclass of histamine receptors mediates the contraction of smooth muscles, increase in capillary permeability due to contraction of terminal venules, and catecholamine release from adrenal medulla, as well as mediating neurotransmission in the central nervous system
Gene Name:: HRH1
Uniprot ID:: P35367
Molecular weight:: 55783.6

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Maurer H, Pfleger K: Identification and differentiation of alkylamine antihistamines and their metabolites in urine by computerized gas chromatography-mass spectrometry. J Chromatogr. 1988 Aug 19;430(1):31-41. [PubMed:2905706 ]
Niemegeers CJ: Antiemetic specificity of dopamine antagonists. Psychopharmacology (Berl). 1982;78(3):210-3. [PubMed:6130555 ]

Enzyme Details

2. Muscarinic acetylcholine receptor M3

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: The muscarinic acetylcholine receptor mediates various cellular responses, including inhibition of adenylate cyclase, breakdown of phosphoinositides and modulation of potassium channels through the action of G proteins. Primary transducing effect is Pi turnover
Gene Name:: CHRM3
Uniprot ID:: P20309
Molecular weight:: 66127.4

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]

Enzyme Details

3. Muscarinic acetylcholine receptor M1

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: The muscarinic acetylcholine receptor mediates various cellular responses, including inhibition of adenylate cyclase, breakdown of phosphoinositides and modulation of potassium channels through the action of G proteins. Primary transducing effect is Pi turnover
Gene Name:: CHRM1
Uniprot ID:: P11229
Molecular weight:: 51420.4

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]

Enzyme Details

4. Muscarinic acetylcholine receptor M2

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: The muscarinic acetylcholine receptor mediates various cellular responses, including inhibition of adenylate cyclase, breakdown of phosphoinositides and modulation of potassium channels through the action of G proteins. Primary transducing effect is adenylate cyclase inhibition
Gene Name:: CHRM2
Uniprot ID:: P08172
Molecular weight:: 51714.6

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]

Enzyme Details

5. Muscarinic acetylcholine receptor M4

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: The muscarinic acetylcholine receptor mediates various cellular responses, including inhibition of adenylate cyclase, breakdown of phosphoinositides and modulation of potassium channels through the action of G proteins. Primary transducing effect is inhibition of adenylate cyclase
Gene Name:: CHRM4
Uniprot ID:: P08173
Molecular weight:: 53048.7

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]

Enzyme Details

6. Muscarinic acetylcholine receptor M5

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: The muscarinic acetylcholine receptor mediates various cellular responses, including inhibition of adenylate cyclase, breakdown of phosphoinositides and modulation of potassium channels through the action of G proteins. Primary transducing effect is Pi turnover
Gene Name:: CHRM5
Uniprot ID:: P08912
Molecular weight:: 60073.2

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]

Showing metabocard for Benzquinamide (HMDB0014905)

MOL for HMDB0014905 (Benzquinamide)

3D MOL for HMDB0014905 (Benzquinamide)

3D SDF for HMDB0014905 (Benzquinamide)

3D-SDF for HMDB0014905 (Benzquinamide)

PDB for HMDB0014905 (Benzquinamide)

3D PDB for HMDB0014905 (Benzquinamide)

SMILES for HMDB0014905 (Benzquinamide)

INCHI for HMDB0014905 (Benzquinamide)

Structure for HMDB0014905 (Benzquinamide)

3D Structure for HMDB0014905 (Benzquinamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References

References

References

References

References