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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:18:59 UTC

Update Date

2021-09-14 15:40:12 UTC

HMDB ID

HMDB0061108

Secondary Accession Numbers

HMDB61108

Metabolite Identification

Common Name

3'-Hydroxybuspirone

Description

3'-Hydroxybuspirone 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. 3'-Hydroxybuspirone is a very strong basic compound (based on its pKa). 3'-Hydroxybuspirone 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.

Structure

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

490
  Mrv0541 02271201082D          

 29 32  0  0  0  0            999 V2000
    9.0752   -1.7862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0752    1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0752   -0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751    1.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    1.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    1.7862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7252   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2102   -1.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2102    0.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9948   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9948    0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3127   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3127    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4877   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4877    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2502   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8377    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0127    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6001    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626    1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376    1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7093    0.4678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  2  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 25  2  0  0  0  0
  6 26  1  0  0  0  0
  7 25  1  0  0  0  0
  7 27  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 12 29  1  0  0  0  0
M  END

HMDB0061108
     RDKit          3D
3'-Hydroxybuspirone
 60 63  0  0  0  0  0  0  0  0999 V2000
   -3.2568    1.4674   -2.2979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2898    0.6163   -1.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3795   -0.3702   -1.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9267   -0.2960    0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6241    1.0371    0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0945    0.7216    0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0966   -0.6237    1.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3148   -1.2719    0.9815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9948   -1.3517    0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8786   -0.4698    1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5542    0.0698    0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6714    0.0619    1.7769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2408    0.5894   -0.4045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9142    1.0757   -0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -0.0111   -1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3254    0.4679   -1.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0786    1.0289   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2867    0.1143    0.5925 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166    0.7817    1.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4575    1.0189    1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9909   -0.2383    0.7640 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2914   -0.2756    0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0642    0.8154    0.0848 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2976    0.7901   -0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8220   -0.3981   -0.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0206   -1.5160   -0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7874   -1.4427   -0.2542 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1832   -1.4133    0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8112   -1.1617    0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0461   -1.4067   -1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2295   -0.1566   -1.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3536    1.5132    1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3771    1.7307   -0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4790    0.5478   -0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6808    1.4583    1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8142   -0.4818    2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8347   -0.8137    0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058   -1.6343   -0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6143   -2.1922    0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420   -1.5474    1.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2034    0.0387    2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9996    1.9331   -1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4395    1.4321    0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5427   -0.4140   -2.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0780   -0.8103   -0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8749   -0.2908   -2.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1867    1.3286   -2.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0445    1.4761   -0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5129    1.9002   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0243    0.1330    2.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5061    1.7515    1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0185    1.3945    2.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5805    1.7675    0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8720    1.7043   -0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8069   -0.4791   -1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3925   -2.4624   -1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6181   -2.2726    0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0188   -1.6847    1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9294   -1.3431   -0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1416   -1.9362    0.7076 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
  7  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 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
 13  2  1  0
 29 18  1  0
  9  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
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 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  END

490
  Mrv0541 02271201082D          

 29 32  0  0  0  0            999 V2000
    9.0752   -1.7862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0752    1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0752   -0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751    1.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    1.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    1.7862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7252   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2102   -1.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2102    0.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9948   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9948    0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3127   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3127    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4877   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4877    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2502   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8377    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0127    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6001    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626    1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376    1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7093    0.4678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  2  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 25  2  0  0  0  0
  6 26  1  0  0  0  0
  7 25  1  0  0  0  0
  7 27  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 12 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061108

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CCC2(C1)CC(=O)N(CCCCN1CCN(CC1)C1=NC=CC=N1)C(=O)C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H31N5O3/c27-17-4-5-21(14-17)15-18(28)26(19(29)16-21)9-2-1-8-24-10-12-25(13-11-24)20-22-6-3-7-23-20/h3,6-7,17,27H,1-2,4-5,8-16H2

> <INCHI_KEY>
RQGHABOPJRYOEZ-UHFFFAOYSA-N

> <FORMULA>
C21H31N5O3

> <MOLECULAR_WEIGHT>
401.5025

> <EXACT_MASS>
401.242689883

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
45.15165211557087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
0.390014668666666

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.382107426535367

> <JCHEM_PKA_STRONGEST_BASIC>
7.620561412869022

> <JCHEM_POLAR_SURFACE_AREA>
89.87000000000002

> <JCHEM_REFRACTIVITY>
110.56009999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061108
     RDKit          3D
3'-Hydroxybuspirone
 60 63  0  0  0  0  0  0  0  0999 V2000
   -3.2568    1.4674   -2.2979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2898    0.6163   -1.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3795   -0.3702   -1.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9267   -0.2960    0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6241    1.0371    0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0945    0.7216    0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0966   -0.6237    1.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3148   -1.2719    0.9815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9948   -1.3517    0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8786   -0.4698    1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5542    0.0698    0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6714    0.0619    1.7769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2408    0.5894   -0.4045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9142    1.0757   -0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -0.0111   -1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3254    0.4679   -1.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0786    1.0289   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2867    0.1143    0.5925 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166    0.7817    1.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4575    1.0189    1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9909   -0.2383    0.7640 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2914   -0.2756    0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0642    0.8154    0.0848 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2976    0.7901   -0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8220   -0.3981   -0.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0206   -1.5160   -0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7874   -1.4427   -0.2542 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1832   -1.4133    0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8112   -1.1617    0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0461   -1.4067   -1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2295   -0.1566   -1.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3536    1.5132    1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3771    1.7307   -0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4790    0.5478   -0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6808    1.4583    1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8142   -0.4818    2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8347   -0.8137    0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058   -1.6343   -0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6143   -2.1922    0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420   -1.5474    1.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2034    0.0387    2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9996    1.9331   -1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4395    1.4321    0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5427   -0.4140   -2.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0780   -0.8103   -0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8749   -0.2908   -2.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1867    1.3286   -2.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0445    1.4761   -0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5129    1.9002   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0243    0.1330    2.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5061    1.7515    1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0185    1.3945    2.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5805    1.7675    0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8720    1.7043   -0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8069   -0.4791   -1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3925   -2.4624   -1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6181   -2.2726    0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0188   -1.6847    1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9294   -1.3431   -0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1416   -1.9362    0.7076 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
  7  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 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
 13  2  1  0
 29 18  1  0
  9  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
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 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  END

HEADER    PROTEIN                                 27-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 490                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-12         0                                  
HETATM    1  O   UNK     0      16.940  -3.334   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      16.940   2.001   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0      16.940  -0.667   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0      10.780   2.001   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       7.700   2.001   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       5.390   0.667   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       5.390   3.334   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      20.020  -0.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.926  -1.913   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.926   0.579   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.390  -1.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.390   0.103   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.250  -2.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.250   0.667   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.710  -2.001   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.710   0.667   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.400  -0.667   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.630   0.667   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.090   0.667   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.320   2.001   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.010   0.667   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.010   3.334   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.470   0.667   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.470   3.334   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.160   2.001   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.850   0.667   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.850   3.334   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.080   2.001   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      23.724   0.873   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   16                                                            
CONECT    3   15   16   17                                                  
CONECT    4   20   21   22                                                  
CONECT    5   23   24   25                                                  
CONECT    6   25   26                                                       
CONECT    7   25   27                                                       
CONECT    8    9   10   13   14                                             
CONECT    9    8   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   12                                                       
CONECT   12   10   11   29                                                  
CONECT   13    8   15                                                       
CONECT   14    8   16                                                       
CONECT   15    1    3   13                                                  
CONECT   16    2    3   14                                                  
CONECT   17    3   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20    4   19                                                       
CONECT   21    4   23                                                       
CONECT   22    4   24                                                       
CONECT   23    5   21                                                       
CONECT   24    5   22                                                       
CONECT   25    5    6    7                                                  
CONECT   26    6   28                                                       
CONECT   27    7   28                                                       
CONECT   28   26   27                                                       
CONECT   29   12                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0061108
HETATM    1  O1  UNL     1      -3.257   1.467  -2.298  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.290   0.616  -1.367  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.379  -0.370  -1.221  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.927  -0.296   0.189  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.624   1.037   0.369  1.00  0.00           C  
HETATM    6  C5  UNL     1      -7.095   0.722   0.424  1.00  0.00           C  
HETATM    7  C6  UNL     1      -7.097  -0.624   1.143  1.00  0.00           C  
HETATM    8  O2  UNL     1      -8.315  -1.272   0.981  1.00  0.00           O  
HETATM    9  C7  UNL     1      -5.995  -1.352   0.392  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.879  -0.470   1.229  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.554   0.070   0.881  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.671   0.062   1.777  1.00  0.00           O  
HETATM   13  N1  UNL     1      -2.241   0.589  -0.405  1.00  0.00           N  
HETATM   14  C10 UNL     1      -0.914   1.076  -0.738  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.040  -0.011  -1.296  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.325   0.468  -1.649  1.00  0.00           C  
HETATM   17  C13 UNL     1       2.079   1.029  -0.483  1.00  0.00           C  
HETATM   18  N2  UNL     1       2.287   0.114   0.593  1.00  0.00           N  
HETATM   19  C14 UNL     1       3.017   0.782   1.640  1.00  0.00           C  
HETATM   20  C15 UNL     1       4.457   1.019   1.250  1.00  0.00           C  
HETATM   21  N3  UNL     1       4.991  -0.238   0.764  1.00  0.00           N  
HETATM   22  C16 UNL     1       6.291  -0.276   0.196  1.00  0.00           C  
HETATM   23  N4  UNL     1       7.064   0.815   0.085  1.00  0.00           N  
HETATM   24  C17 UNL     1       8.298   0.790  -0.452  1.00  0.00           C  
HETATM   25  C18 UNL     1       8.822  -0.398  -0.919  1.00  0.00           C  
HETATM   26  C19 UNL     1       8.021  -1.516  -0.800  1.00  0.00           C  
HETATM   27  N5  UNL     1       6.787  -1.443  -0.254  1.00  0.00           N  
HETATM   28  C20 UNL     1       4.183  -1.413   0.872  1.00  0.00           C  
HETATM   29  C21 UNL     1       2.811  -1.162   0.229  1.00  0.00           C  
HETATM   30  H1  UNL     1      -4.046  -1.407  -1.431  1.00  0.00           H  
HETATM   31  H2  UNL     1      -5.230  -0.157  -1.904  1.00  0.00           H  
HETATM   32  H3  UNL     1      -5.354   1.513   1.347  1.00  0.00           H  
HETATM   33  H4  UNL     1      -5.377   1.731  -0.484  1.00  0.00           H  
HETATM   34  H5  UNL     1      -7.479   0.548  -0.589  1.00  0.00           H  
HETATM   35  H6  UNL     1      -7.681   1.458   1.001  1.00  0.00           H  
HETATM   36  H7  UNL     1      -6.814  -0.482   2.198  1.00  0.00           H  
HETATM   37  H8  UNL     1      -8.835  -0.814   0.275  1.00  0.00           H  
HETATM   38  H9  UNL     1      -6.406  -1.634  -0.602  1.00  0.00           H  
HETATM   39  H10 UNL     1      -5.614  -2.192   0.972  1.00  0.00           H  
HETATM   40  H11 UNL     1      -3.742  -1.547   1.515  1.00  0.00           H  
HETATM   41  H12 UNL     1      -4.203   0.039   2.166  1.00  0.00           H  
HETATM   42  H13 UNL     1      -1.000   1.933  -1.421  1.00  0.00           H  
HETATM   43  H14 UNL     1      -0.439   1.432   0.211  1.00  0.00           H  
HETATM   44  H15 UNL     1      -0.543  -0.414  -2.193  1.00  0.00           H  
HETATM   45  H16 UNL     1       0.078  -0.810  -0.518  1.00  0.00           H  
HETATM   46  H17 UNL     1       1.875  -0.291  -2.225  1.00  0.00           H  
HETATM   47  H18 UNL     1       1.187   1.329  -2.369  1.00  0.00           H  
HETATM   48  H19 UNL     1       3.045   1.476  -0.854  1.00  0.00           H  
HETATM   49  H20 UNL     1       1.513   1.900  -0.093  1.00  0.00           H  
HETATM   50  H21 UNL     1       3.024   0.133   2.540  1.00  0.00           H  
HETATM   51  H22 UNL     1       2.506   1.752   1.827  1.00  0.00           H  
HETATM   52  H23 UNL     1       5.018   1.395   2.129  1.00  0.00           H  
HETATM   53  H24 UNL     1       4.580   1.768   0.455  1.00  0.00           H  
HETATM   54  H25 UNL     1       8.872   1.704  -0.514  1.00  0.00           H  
HETATM   55  H26 UNL     1       9.807  -0.479  -1.359  1.00  0.00           H  
HETATM   56  H27 UNL     1       8.392  -2.462  -1.153  1.00  0.00           H  
HETATM   57  H28 UNL     1       4.618  -2.273   0.324  1.00  0.00           H  
HETATM   58  H29 UNL     1       4.019  -1.685   1.935  1.00  0.00           H  
HETATM   59  H30 UNL     1       2.929  -1.343  -0.838  1.00  0.00           H  
HETATM   60  H31 UNL     1       2.142  -1.936   0.708  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4   30   31
CONECT    4    5    9   10
CONECT    5    6   32   33
CONECT    6    7   34   35
CONECT    7    8    9   36
CONECT    8   37
CONECT    9   38   39
CONECT   10   11   40   41
CONECT   11   12   12   13
CONECT   13   14
CONECT   14   15   42   43
CONECT   15   16   44   45
CONECT   16   17   46   47
CONECT   17   18   48   49
CONECT   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

HMDB0061108
     RDKit          3D
3'-Hydroxybuspirone
 60 63  0  0  0  0  0  0  0  0999 V2000
   -3.2568    1.4674   -2.2979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2898    0.6163   -1.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3795   -0.3702   -1.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9267   -0.2960    0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6241    1.0371    0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0945    0.7216    0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0966   -0.6237    1.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3148   -1.2719    0.9815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9948   -1.3517    0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8786   -0.4698    1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5542    0.0698    0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6714    0.0619    1.7769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2408    0.5894   -0.4045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9142    1.0757   -0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -0.0111   -1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3254    0.4679   -1.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0786    1.0289   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2867    0.1143    0.5925 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166    0.7817    1.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4575    1.0189    1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9909   -0.2383    0.7640 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2914   -0.2756    0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0642    0.8154    0.0848 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2976    0.7901   -0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8220   -0.3981   -0.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0206   -1.5160   -0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7874   -1.4427   -0.2542 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1832   -1.4133    0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8112   -1.1617    0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0461   -1.4067   -1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2295   -0.1566   -1.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3536    1.5132    1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3771    1.7307   -0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4790    0.5478   -0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6808    1.4583    1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8142   -0.4818    2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8347   -0.8137    0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058   -1.6343   -0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6143   -2.1922    0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420   -1.5474    1.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2034    0.0387    2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9996    1.9331   -1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4395    1.4321    0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5427   -0.4140   -2.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0780   -0.8103   -0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8749   -0.2908   -2.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1867    1.3286   -2.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0445    1.4761   -0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5129    1.9002   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0243    0.1330    2.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5061    1.7515    1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0185    1.3945    2.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5805    1.7675    0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8720    1.7043   -0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8069   -0.4791   -1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3925   -2.4624   -1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6181   -2.2726    0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0188   -1.6847    1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9294   -1.3431   -0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1416   -1.9362    0.7076 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
  7  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 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
 13  2  1  0
 29 18  1  0
  9  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
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 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  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

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OC1CCC2(C1)CC(=O)N(CCCCN1CCN(CC1)C1=NC=CC=N1)C(=O)C2

InChI Identifier

InChI=1S/C21H31N5O3/c27-17-4-5-21(14-17)15-18(28)26(19(29)16-21)9-2-1-8-24-10-12-25(13-11-24)20-22-6-3-7-23-20/h3,6-7,17,27H,1-2,4-5,8-16H2

InChI Key

RQGHABOPJRYOEZ-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
N-alkylpiperazine
Delta-lactam
Piperidinone
Carboxylic acid imide, n-substituted
Pyrimidine
Piperidine
Heteroaromatic compound
Carboxylic acid imide
Cyclic alcohol
Dicarboximide
Amino acid or derivatives
Tertiary aliphatic amine
Tertiary amine
Lactam
Secondary alcohol
Carboxylic acid derivative
Azacycle
Organic oxide
Hydrocarbon derivative
Organopnictogen compound
Amine
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Alcohol
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: HMDB0061108)

Organ

Kidney (HMDB: HMDB0061108)
Liver (HMDB: HMDB0061108)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061108)

Cellular substructure

Cytoplasm (HMDB: HMDB0061108)

Source

Endogenous

Endogenous (HMDB: HMDB0061108)

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	2.28 g/L	ALOGPS
logP	1.2	ALOGPS
logP	0.39	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	18.38	ChemAxon
pKa (Strongest Basic)	7.62	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.87 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	110.56 m³·mol⁻¹	ChemAxon
Polarizability	45.15 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]+	193.763	31661259
DarkChem	[M-H]-	188.616	31661259
DeepCCS	[M+H]+	188.369	30932474
DeepCCS	[M-H]-	185.999	30932474
DeepCCS	[M-2H]-	220.303	30932474
DeepCCS	[M+Na]+	195.669	30932474
AllCCS	[M+H]+	195.9	32859911
AllCCS	[M+H-H2O]+	193.8	32859911
AllCCS	[M+NH4]+	197.9	32859911
AllCCS	[M+Na]+	198.4	32859911
AllCCS	[M-H]-	191.4	32859911
AllCCS	[M+Na-2H]-	191.9	32859911
AllCCS	[M+HCOO]-	192.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3'-Hydroxybuspirone	OC1CCC2(C1)CC(=O)N(CCCCN1CCN(CC1)C1=NC=CC=N1)C(=O)C2	3418.4	Standard polar	33892256
3'-Hydroxybuspirone	OC1CCC2(C1)CC(=O)N(CCCCN1CCN(CC1)C1=NC=CC=N1)C(=O)C2	3394.2	Standard non polar	33892256
3'-Hydroxybuspirone	OC1CCC2(C1)CC(=O)N(CCCCN1CCN(CC1)C1=NC=CC=N1)C(=O)C2	3552.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3'-Hydroxybuspirone,1TMS,isomer #1	C[Si](C)(C)OC1CCC2(CC(=O)N(CCCCN3CCN(C4=NC=CC=N4)CC3)C(=O)C2)C1	3560.9	Semi standard non polar	33892256
3'-Hydroxybuspirone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CCC2(CC(=O)N(CCCCN3CCN(C4=NC=CC=N4)CC3)C(=O)C2)C1	3757.2	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 - 3'-Hydroxybuspirone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bvl-3936000000-40f66fd593440074b89d	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Hydroxybuspirone GC-MS (1 TMS) - 70eV, Positive	splash10-0axr-3971400000-94938b1a7f02f2d7e3f3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Hydroxybuspirone 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 - 3'-Hydroxybuspirone 10V, Positive-QTOF	splash10-0f89-0029600000-cb620383d36ec5212616	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxybuspirone 20V, Positive-QTOF	splash10-0f89-0549200000-625c687632ff6518682a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxybuspirone 40V, Positive-QTOF	splash10-066r-3940000000-bc7f6c9b4bee36a96648	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxybuspirone 10V, Negative-QTOF	splash10-0udi-0301900000-37a6323bf614a39086b7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxybuspirone 20V, Negative-QTOF	splash10-01q9-0902200000-5b68a5b3289bba08e821	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxybuspirone 40V, Negative-QTOF	splash10-1159-1920000000-02625822db3358441b16	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxybuspirone 10V, Negative-QTOF	splash10-0udi-0000900000-4fa0b8580d875838da1d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxybuspirone 20V, Negative-QTOF	splash10-0ue9-0019500000-7b74355ba570d0f5ca35	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxybuspirone 40V, Negative-QTOF	splash10-0cki-8921000000-109b056aa56aad9f7b06	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxybuspirone 10V, Positive-QTOF	splash10-0udi-0022900000-9233a784b566f5c41d25	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxybuspirone 20V, Positive-QTOF	splash10-0ue9-0059800000-56b9554c7dcf69df88d2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxybuspirone 40V, Positive-QTOF	splash10-00di-1910000000-6dbd729b5370ecf618d1	2021-09-23	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

59058967

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 3'-Hydroxybuspirone (HMDB0061108)

MOL for HMDB0061108 (3'-Hydroxybuspirone)

3D MOL for HMDB0061108 (3'-Hydroxybuspirone)

3D SDF for HMDB0061108 (3'-Hydroxybuspirone)

3D-SDF for HMDB0061108 (3'-Hydroxybuspirone)

PDB for HMDB0061108 (3'-Hydroxybuspirone)

3D PDB for HMDB0061108 (3'-Hydroxybuspirone)

SMILES for HMDB0061108 (3'-Hydroxybuspirone)

INCHI for HMDB0061108 (3'-Hydroxybuspirone)

Structure for HMDB0061108 (3'-Hydroxybuspirone)

3D Structure for HMDB0061108 (3'-Hydroxybuspirone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra