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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:18:56 UTC

Update Date

2019-07-23 07:15:47 UTC

HMDB ID

HMDB0061107

Secondary Accession Numbers

HMDB61107

Metabolite Identification

Common Name

Buspirone N-oxide

Description

Buspirone N-oxide is a metabolite of buspirone. Buspirone is an anxiolytic psychoactive drug of the azapirone chemical class, and is primarily used to treat generalized anxiety disorder (GAD) Bristol-Myers Squibb (BMS) gained FDA approval of buspirone in 1986 for treatment of GAD. The patent on Buspar by Bristol-Myers Squibb expired in 2001, and buspirone is available as a generic. (Wikipedia)

Structure

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


  Mrv0541 07091309182D          

 29 32  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   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
    4.1570   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3795   -3.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5227   -2.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6042   -3.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6268   -1.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7083   -2.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9948   -0.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0763   -1.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1155   -2.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8908   -2.3252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9722   -3.4198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4835   -2.0770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0763   -0.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  3  1  0  0  0  0
 13  4  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 21  6  1  0  0  0  0
 21  7  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22  8  1  0  0  0  0
 22 20  2  0  0  0  0
 23  9  2  0  0  0  0
 23 20  1  0  0  0  0
 24 11  1  0  0  0  0
 24 12  1  0  0  0  0
 24 20  1  0  0  0  0
 25 10  1  0  0  0  0
 25 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 13  1  0  0  0  0
 26 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 18  2  0  0  0  0
 28 19  2  0  0  0  0
 29 26  2  0  0  0  0
M  END

HMDB0061107
     RDKit          3D
Buspirone N-oxide
 60 63  0  0  0  0  0  0  0  0999 V2000
   -2.8789   -1.6116    0.1199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3755   -0.4587   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7334   -0.3243   -0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5089    0.8231    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6764    1.0999   -0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9101    0.5870   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4501   -0.3199    0.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1633    0.3623    1.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7287    2.0746    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3110    1.8877    0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6988    2.8531    1.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5864    0.6863    0.2773 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1553    0.5748    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4597    0.8418   -0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0409    0.7193   -0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4518   -0.6722   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949   -0.7834   -0.2616 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.4499    0.4051    0.0740 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.2157   -1.7287    0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760   -1.9779    0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3781   -1.3986   -0.1731 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5462   -0.6354    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0461   -0.4211    1.2455 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1592    0.3008    1.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8345    0.8539    0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3418    0.6479   -0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2248   -0.0833   -1.0115 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8420   -1.6275   -1.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.1596   -1.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7653   -0.2386   -1.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2929   -1.2513   -0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5129    0.6464   -1.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8152    2.1916   -1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5683    0.0735   -0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4907    1.4173    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1868   -0.2779    1.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2775   -1.3495    0.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5066   -0.3340    1.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4225    1.2624    1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7958    2.7700   -0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1868    2.6553    1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9331   -0.4970    0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6921    1.1911    1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7574    0.0567   -1.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7621    1.8001   -1.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3777    1.4064    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5652    1.0096   -1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0594   -0.8749    0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0069   -1.4296   -1.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7042   -2.7032    0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8214   -1.3655    1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9168   -3.0613    0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0689   -1.5109    1.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5478    0.4637    2.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7266    1.4402    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8450    1.0669   -1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489   -2.7249   -1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4610   -1.1495   -2.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3965   -0.2409   -2.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7505   -1.9574   -1.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 21 28  1  0
 28 29  1  0
 12  2  1  0
 29 17  1  0
  8  4  1  0
 27 22  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 28 57  1  0
 28 58  1  0
 29 59  1  0
 29 60  1  0
M  CHG  2  17   1  18  -1
M  END


  Mrv0541 07091309182D          

 29 32  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   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
    4.1570   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3795   -3.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5227   -2.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6042   -3.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6268   -1.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7083   -2.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9948   -0.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0763   -1.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1155   -2.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8908   -2.3252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9722   -3.4198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4835   -2.0770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0763   -0.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  3  1  0  0  0  0
 13  4  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 21  6  1  0  0  0  0
 21  7  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22  8  1  0  0  0  0
 22 20  2  0  0  0  0
 23  9  2  0  0  0  0
 23 20  1  0  0  0  0
 24 11  1  0  0  0  0
 24 12  1  0  0  0  0
 24 20  1  0  0  0  0
 25 10  1  0  0  0  0
 25 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 13  1  0  0  0  0
 26 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 18  2  0  0  0  0
 28 19  2  0  0  0  0
 29 26  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061107

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1CC2(CCCC2)CC(=O)N1CCCCN1(=O)CCN(CC1)C1=NC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H31N5O3/c27-18-16-21(6-1-2-7-21)17-19(28)25(18)10-3-4-13-26(29)14-11-24(12-15-26)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2

> <INCHI_KEY>
PXFOIYSPRVISSG-UHFFFAOYSA-N

> <FORMULA>
C21H31N5O3

> <MOLECULAR_WEIGHT>
401.5025

> <EXACT_MASS>
401.242689883

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
44.32154516420781

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-{4-[1-oxo-4-(pyrimidin-2-yl)-1λ⁵-piperazin-1-yl]butyl}-8-azaspiro[4.5]decane-7,9-dione

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
0.6523580123333321

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.261111500259425

> <JCHEM_PKA_STRONGEST_BASIC>
1.8904105956828816

> <JCHEM_POLAR_SURFACE_AREA>
93.28

> <JCHEM_REFRACTIVITY>
110.93549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-{4-[1-oxo-4-(pyrimidin-2-yl)-1λ⁵-piperazin-1-yl]butyl}-8-azaspiro[4.5]decane-7,9-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061107
     RDKit          3D
Buspirone N-oxide
 60 63  0  0  0  0  0  0  0  0999 V2000
   -2.8789   -1.6116    0.1199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3755   -0.4587   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7334   -0.3243   -0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5089    0.8231    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6764    1.0999   -0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9101    0.5870   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4501   -0.3199    0.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1633    0.3623    1.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7287    2.0746    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3110    1.8877    0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6988    2.8531    1.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5864    0.6863    0.2773 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1553    0.5748    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4597    0.8418   -0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0409    0.7193   -0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4518   -0.6722   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949   -0.7834   -0.2616 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.4499    0.4051    0.0740 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.2157   -1.7287    0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760   -1.9779    0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3781   -1.3986   -0.1731 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5462   -0.6354    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0461   -0.4211    1.2455 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1592    0.3008    1.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8345    0.8539    0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3418    0.6479   -0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2248   -0.0833   -1.0115 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8420   -1.6275   -1.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.1596   -1.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7653   -0.2386   -1.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2929   -1.2513   -0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5129    0.6464   -1.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8152    2.1916   -1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5683    0.0735   -0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4907    1.4173    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1868   -0.2779    1.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2775   -1.3495    0.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5066   -0.3340    1.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4225    1.2624    1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7958    2.7700   -0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1868    2.6553    1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9331   -0.4970    0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6921    1.1911    1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7574    0.0567   -1.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7621    1.8001   -1.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3777    1.4064    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5652    1.0096   -1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0594   -0.8749    0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0069   -1.4296   -1.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7042   -2.7032    0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8214   -1.3655    1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9168   -3.0613    0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0689   -1.5109    1.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5478    0.4637    2.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7266    1.4402    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8450    1.0669   -1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489   -2.7249   -1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4610   -1.1495   -2.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3965   -0.2409   -2.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7505   -1.9574   -1.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 21 28  1  0
 28 29  1  0
 12  2  1  0
 29 17  1  0
  8  4  1  0
 27 22  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 28 57  1  0
 28 58  1  0
 29 59  1  0
 29 60  1  0
M  CHG  2  17   1  18  -1
M  END

HEADER    PROTEIN                                 09-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-13         0                                  
HETATM    1  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.760  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.300  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.508  -6.847   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.465   2.016   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.776  -5.330   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.061  -7.374   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.990   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.237  -2.361   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.522  -4.404   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.070  -1.897   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.057  -1.371   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.342  -3.414   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.140  -0.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.140   2.104   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.680   2.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.149  -4.867   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      16.596  -4.340   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      14.881  -6.384   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      13.969  -3.877   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       5.450   0.770   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      11.610  -1.897   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0       5.450  -1.897   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.450   3.437   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      11.342  -0.381   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    7                                                       
CONECT    3    4   10                                                       
CONECT    4    3   13                                                       
CONECT    5    8    9                                                       
CONECT    6    1   21                                                       
CONECT    7    2   21                                                       
CONECT    8    5   22                                                       
CONECT    9    5   23                                                       
CONECT   10    3   25                                                       
CONECT   11   14   24                                                       
CONECT   12   15   24                                                       
CONECT   13    4   26                                                       
CONECT   14   11   26                                                       
CONECT   15   12   26                                                       
CONECT   16   18   21                                                       
CONECT   17   19   21                                                       
CONECT   18   16   25   27                                                  
CONECT   19   17   25   28                                                  
CONECT   20   22   23   24                                                  
CONECT   21    6    7   16   17                                             
CONECT   22    8   20                                                       
CONECT   23    9   20                                                       
CONECT   24   11   12   20                                                  
CONECT   25   10   18   19                                                  
CONECT   26   13   14   15   29                                             
CONECT   27   18                                                            
CONECT   28   19                                                            
CONECT   29   26                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0061107
HETATM    1  O1  UNL     1      -2.879  -1.612   0.120  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.375  -0.459  -0.051  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.733  -0.324  -0.575  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.509   0.823   0.018  1.00  0.00           C  
HETATM    5  C4  UNL     1      -6.676   1.100  -0.910  1.00  0.00           C  
HETATM    6  C5  UNL     1      -7.910   0.587  -0.237  1.00  0.00           C  
HETATM    7  C6  UNL     1      -7.450  -0.320   0.883  1.00  0.00           C  
HETATM    8  C7  UNL     1      -6.163   0.362   1.314  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.729   2.075   0.173  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.311   1.888   0.507  1.00  0.00           C  
HETATM   11  O2  UNL     1      -2.699   2.853   1.031  1.00  0.00           O  
HETATM   12  N1  UNL     1      -2.586   0.686   0.277  1.00  0.00           N  
HETATM   13  C10 UNL     1      -1.155   0.575   0.356  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.460   0.842  -0.941  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.041   0.719  -0.818  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.452  -0.672  -0.373  1.00  0.00           C  
HETATM   17  N2  UNL     1       2.895  -0.783  -0.262  1.00  0.00           N1+
HETATM   18  O3  UNL     1       3.450   0.405   0.074  1.00  0.00           O1-
HETATM   19  C14 UNL     1       3.216  -1.729   0.784  1.00  0.00           C  
HETATM   20  C15 UNL     1       4.676  -1.978   0.948  1.00  0.00           C  
HETATM   21  N3  UNL     1       5.378  -1.399  -0.173  1.00  0.00           N  
HETATM   22  C16 UNL     1       6.546  -0.635   0.008  1.00  0.00           C  
HETATM   23  N4  UNL     1       7.046  -0.421   1.245  1.00  0.00           N  
HETATM   24  C17 UNL     1       8.159   0.301   1.471  1.00  0.00           C  
HETATM   25  C18 UNL     1       8.835   0.854   0.417  1.00  0.00           C  
HETATM   26  C19 UNL     1       8.342   0.648  -0.856  1.00  0.00           C  
HETATM   27  N5  UNL     1       7.225  -0.083  -1.011  1.00  0.00           N  
HETATM   28  C20 UNL     1       4.842  -1.627  -1.495  1.00  0.00           C  
HETATM   29  C21 UNL     1       3.404  -1.160  -1.544  1.00  0.00           C  
HETATM   30  H1  UNL     1      -4.765  -0.239  -1.696  1.00  0.00           H  
HETATM   31  H2  UNL     1      -5.293  -1.251  -0.334  1.00  0.00           H  
HETATM   32  H3  UNL     1      -6.513   0.646  -1.923  1.00  0.00           H  
HETATM   33  H4  UNL     1      -6.815   2.192  -1.097  1.00  0.00           H  
HETATM   34  H5  UNL     1      -8.568   0.074  -0.954  1.00  0.00           H  
HETATM   35  H6  UNL     1      -8.491   1.417   0.229  1.00  0.00           H  
HETATM   36  H7  UNL     1      -8.187  -0.278   1.724  1.00  0.00           H  
HETATM   37  H8  UNL     1      -7.278  -1.350   0.516  1.00  0.00           H  
HETATM   38  H9  UNL     1      -5.507  -0.334   1.865  1.00  0.00           H  
HETATM   39  H10 UNL     1      -6.422   1.262   1.895  1.00  0.00           H  
HETATM   40  H11 UNL     1      -4.796   2.770  -0.701  1.00  0.00           H  
HETATM   41  H12 UNL     1      -5.187   2.655   1.025  1.00  0.00           H  
HETATM   42  H13 UNL     1      -0.933  -0.497   0.635  1.00  0.00           H  
HETATM   43  H14 UNL     1      -0.692   1.191   1.140  1.00  0.00           H  
HETATM   44  H15 UNL     1      -0.757   0.057  -1.700  1.00  0.00           H  
HETATM   45  H16 UNL     1      -0.762   1.800  -1.408  1.00  0.00           H  
HETATM   46  H17 UNL     1       1.378   1.406   0.009  1.00  0.00           H  
HETATM   47  H18 UNL     1       1.565   1.010  -1.744  1.00  0.00           H  
HETATM   48  H19 UNL     1       1.059  -0.875   0.656  1.00  0.00           H  
HETATM   49  H20 UNL     1       1.007  -1.430  -1.029  1.00  0.00           H  
HETATM   50  H21 UNL     1       2.704  -2.703   0.598  1.00  0.00           H  
HETATM   51  H22 UNL     1       2.821  -1.366   1.755  1.00  0.00           H  
HETATM   52  H23 UNL     1       4.917  -3.061   0.967  1.00  0.00           H  
HETATM   53  H24 UNL     1       5.069  -1.511   1.866  1.00  0.00           H  
HETATM   54  H25 UNL     1       8.548   0.464   2.468  1.00  0.00           H  
HETATM   55  H26 UNL     1       9.727   1.440   0.517  1.00  0.00           H  
HETATM   56  H27 UNL     1       8.845   1.067  -1.713  1.00  0.00           H  
HETATM   57  H28 UNL     1       4.849  -2.725  -1.658  1.00  0.00           H  
HETATM   58  H29 UNL     1       5.461  -1.150  -2.289  1.00  0.00           H  
HETATM   59  H30 UNL     1       3.396  -0.241  -2.189  1.00  0.00           H  
HETATM   60  H31 UNL     1       2.750  -1.957  -1.955  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4   30   31
CONECT    4    5    8    9
CONECT    5    6   32   33
CONECT    6    7   34   35
CONECT    7    8   36   37
CONECT    8   38   39
CONECT    9   10   40   41
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   42   43
CONECT   14   15   44   45
CONECT   15   16   46   47
CONECT   16   17   48   49
CONECT   17   18   19   29
CONECT   19   20   50   51
CONECT   20   21   52   53
CONECT   21   22   28
CONECT   22   23   23   27
CONECT   23   24
CONECT   24   25   25   54
CONECT   25   26   55
CONECT   26   27   27   56
CONECT   28   29   57   58
CONECT   29   59   60
END

HMDB0061107
     RDKit          3D
Buspirone N-oxide
 60 63  0  0  0  0  0  0  0  0999 V2000
   -2.8789   -1.6116    0.1199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3755   -0.4587   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7334   -0.3243   -0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5089    0.8231    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6764    1.0999   -0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9101    0.5870   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4501   -0.3199    0.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1633    0.3623    1.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7287    2.0746    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3110    1.8877    0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6988    2.8531    1.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5864    0.6863    0.2773 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1553    0.5748    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4597    0.8418   -0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0409    0.7193   -0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4518   -0.6722   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949   -0.7834   -0.2616 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.4499    0.4051    0.0740 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.2157   -1.7287    0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760   -1.9779    0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3781   -1.3986   -0.1731 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5462   -0.6354    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0461   -0.4211    1.2455 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1592    0.3008    1.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8345    0.8539    0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3418    0.6479   -0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2248   -0.0833   -1.0115 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8420   -1.6275   -1.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.1596   -1.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7653   -0.2386   -1.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2929   -1.2513   -0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5129    0.6464   -1.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8152    2.1916   -1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5683    0.0735   -0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4907    1.4173    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1868   -0.2779    1.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2775   -1.3495    0.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5066   -0.3340    1.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4225    1.2624    1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7958    2.7700   -0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1868    2.6553    1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9331   -0.4970    0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6921    1.1911    1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7574    0.0567   -1.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7621    1.8001   -1.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3777    1.4064    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5652    1.0096   -1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0594   -0.8749    0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0069   -1.4296   -1.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7042   -2.7032    0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8214   -1.3655    1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9168   -3.0613    0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0689   -1.5109    1.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5478    0.4637    2.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7266    1.4402    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8450    1.0669   -1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489   -2.7249   -1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4610   -1.1495   -2.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3965   -0.2409   -2.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7505   -1.9574   -1.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 21 28  1  0
 28 29  1  0
 12  2  1  0
 29 17  1  0
  8  4  1  0
 27 22  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 28 57  1  0
 28 58  1  0
 29 59  1  0
 29 60  1  0
M  CHG  2  17   1  18  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₃₁N₅O₃

Average Molecular Weight

401.5025

Monoisotopic Molecular Weight

401.242689883

IUPAC Name

8-{4-[1-oxo-4-(pyrimidin-2-yl)-1λ⁵-piperazin-1-yl]butyl}-8-azaspiro[4.5]decane-7,9-dione

Traditional Name

8-{4-[1-oxo-4-(pyrimidin-2-yl)-1λ⁵-piperazin-1-yl]butyl}-8-azaspiro[4.5]decane-7,9-dione

CAS Registry Number

Not Available

SMILES

O=C1CC2(CCCC2)CC(=O)N1CCCCN1(=O)CCN(CC1)C1=NC=CC=N1

InChI Identifier

InChI=1S/C21H31N5O3/c27-18-16-21(6-1-2-7-21)17-19(28)25(18)10-3-4-13-26(29)14-11-24(12-15-26)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2

InChI Key

PXFOIYSPRVISSG-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

Azaspirodecanedione
N-arylpiperazine
Azaspirodecane
Piperidinedione
Dialkylarylamine
Aminopyrimidine
Delta-lactam
Piperidinone
N-alkylpiperazine
Carboxylic acid imide, n-substituted
Piperidine
Pyrimidine
Heteroaromatic compound
Trialkyl amine oxide
Carboxylic acid imide
Dicarboximide
Lactam
Trisubstituted n-oxide
Azacycle
Carboxylic acid derivative
N-oxide
Organic zwitterion
Organonitrogen compound
Organic oxide
Organooxygen compound
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
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 (HMDB: HMDB0061107)

Organ

Kidney (HMDB: HMDB0061107)
Liver (HMDB: HMDB0061107)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061107)

Cellular substructure

Cytoplasm (HMDB: HMDB0061107)

Source

Endogenous

Endogenous (HMDB: HMDB0061107)

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	0.39 g/L	ALOGPS
logP	0.4	ALOGPS
logP	0.65	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	19.26	ChemAxon
pKa (Strongest Basic)	1.89	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	93.28 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	110.94 m³·mol⁻¹	ChemAxon
Polarizability	44.32 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	194.891	31661259
DarkChem	[M-H]-	189.136	31661259
DeepCCS	[M+H]+	192.799	30932474
DeepCCS	[M-H]-	190.42	30932474
DeepCCS	[M-2H]-	224.599	30932474
DeepCCS	[M+Na]+	199.99	30932474
AllCCS	[M+H]+	194.7	32859911
AllCCS	[M+H-H2O]+	192.6	32859911
AllCCS	[M+NH4]+	196.7	32859911
AllCCS	[M+Na]+	197.3	32859911
AllCCS	[M-H]-	192.0	32859911
AllCCS	[M+Na-2H]-	192.5	32859911
AllCCS	[M+HCOO]-	193.1	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.	2.91 minutes	32390414
Predicted by Siyang on May 30, 2022	10.6261 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.19 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	778.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	152.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	190.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	152.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	102.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	341.0 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	380.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	645.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	862.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	120.0 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	1136.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	272.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	321.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	386.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	296.8 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	67.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Buspirone N-oxide	O=C1CC2(CCCC2)CC(=O)N1CCCCN1(=O)CCN(CC1)C1=NC=CC=N1	3341.6	Standard polar	33892256
Buspirone N-oxide	O=C1CC2(CCCC2)CC(=O)N1CCCCN1(=O)CCN(CC1)C1=NC=CC=N1	2862.9	Standard non polar	33892256
Buspirone N-oxide	O=C1CC2(CCCC2)CC(=O)N1CCCCN1(=O)CCN(CC1)C1=NC=CC=N1	3419.8	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 - Buspirone N-oxide GC-MS (Non-derivatized) - 70eV, Positive	splash10-05ec-2941000000-403cf4a4bec22dd129c3	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Buspirone N-oxide 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 - Buspirone N-oxide 10V, Positive-QTOF	splash10-0udi-0030900000-d450ff3b37606a73a672	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buspirone N-oxide 20V, Positive-QTOF	splash10-0fk9-5894400000-5c88b04600a22bde9120	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buspirone N-oxide 40V, Positive-QTOF	splash10-05ac-9730000000-b151e89e6367f174a600	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buspirone N-oxide 10V, Negative-QTOF	splash10-0udi-0301900000-77f91aacbdfdb9cc3958	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buspirone N-oxide 20V, Negative-QTOF	splash10-0gb9-0900400000-114ad2077b37fc94b7ab	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buspirone N-oxide 40V, Negative-QTOF	splash10-014r-4900000000-fa5b43cfb9345b09136a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buspirone N-oxide 10V, Positive-QTOF	splash10-0f89-0039500000-e89a620a285200ecbcf5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buspirone N-oxide 20V, Positive-QTOF	splash10-001i-0039000000-2449ccf3d47c643413be	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buspirone N-oxide 40V, Positive-QTOF	splash10-01b9-3691000000-bfd9db49409e94f953e9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buspirone N-oxide 10V, Negative-QTOF	splash10-0udi-0000900000-4fa0b8580d875838da1d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buspirone N-oxide 20V, Negative-QTOF	splash10-0udi-0060900000-e50277bb4277dd1bdac7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buspirone N-oxide 40V, Negative-QTOF	splash10-001i-9520000000-13fa40235b1ceb25f3a8	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

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	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

30778627

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15234439

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 Buspirone N-oxide (HMDB0061107)

MOL for HMDB0061107 (Buspirone N-oxide)

3D MOL for HMDB0061107 (Buspirone N-oxide)

3D SDF for HMDB0061107 (Buspirone N-oxide)

3D-SDF for HMDB0061107 (Buspirone N-oxide)

PDB for HMDB0061107 (Buspirone N-oxide)

3D PDB for HMDB0061107 (Buspirone N-oxide)

SMILES for HMDB0061107 (Buspirone N-oxide)

INCHI for HMDB0061107 (Buspirone N-oxide)

Structure for HMDB0061107 (Buspirone N-oxide)

3D Structure for HMDB0061107 (Buspirone N-oxide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra