Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:15:52 UTC

Update Date

2021-09-26 22:56:50 UTC

HMDB ID

HMDB0247256

Secondary Accession Numbers

None

Metabolite Identification

Common Name

9-Hydroxy-risperidone

Description

9-Hydroxy-risperidone, also known as invega or palmitate, paliperidone, belongs to the class of organic compounds known as pyridopyrimidines. Pyridopyrimidines are compounds containing a pyridopyrimidine, which consists of a pyridine fused to a pyrimidine. Pyridine is 6-membered ring consisting of five carbon atoms and a nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Based on a literature review a significant number of articles have been published on 9-Hydroxy-risperidone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 9-hydroxy-risperidone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 9-Hydroxy-risperidone is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1572004251602502D          

 31 35  0  0  0  0            999 V2000
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9339    7.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6789    6.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2929    6.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7408    7.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2309    5.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0379    5.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9958    8.1243    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8984    4.6144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4504    5.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 14  1  1  0  0  0  0
 15  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16  2  1  0  0  0  0
 16 12  2  0  0  0  0
 17  3  1  0  0  0  0
 17 13  1  0  0  0  0
 18  8  1  0  0  0  0
 18 14  2  0  0  0  0
 19  4  1  0  0  0  0
 20 12  1  0  0  0  0
 20 19  2  0  0  0  0
 21  5  1  0  0  0  0
 22 15  1  0  0  0  0
 22 19  1  0  0  0  0
 23 18  1  0  0  0  0
 24 16  1  0  0  0  0
 25 14  1  0  0  0  0
 25 21  2  0  0  0  0
 26 22  2  0  0  0  0
 27  9  1  0  0  0  0
 27 10  1  0  0  0  0
 27 11  1  0  0  0  0
 28 13  1  0  0  0  0
 28 21  1  0  0  0  0
 28 23  1  0  0  0  0
 29 17  1  0  0  0  0
 30 23  2  0  0  0  0
 31 20  1  0  0  0  0
 31 26  1  0  0  0  0
M  END

HMDB0247256
     RDKit          3D
9-Hydroxy-risperidone
 58 62  0  0  0  0  0  0  0  0999 V2000
   -2.0710    1.9572   -2.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9525    1.0611   -1.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2747    1.2677   -1.3144 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1261    0.4383   -0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6743   -0.6178   -0.0226 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3151   -0.8649   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183   -1.8772    0.6263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4430   -0.0446   -0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0134   -0.1731   -0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637   -0.9256    0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0385   -0.6060    0.4932 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2663    0.7353    0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6638    1.1351    0.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3883    0.3718   -0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7009    0.9892   -0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8648    2.2512   -0.9804 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1253    2.4661   -1.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8334    1.4466   -0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1995    1.1837   -0.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6384   -0.0064   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9738   -0.2547   -0.0173 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7434   -0.9492    0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3900   -0.7149    0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9505    0.4950   -0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1185   -1.0181   -0.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0284   -1.5329    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5366   -1.5042    0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9972   -1.2335    0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4849   -0.3710    1.5461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3148   -0.5429   -0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5880    0.7963   -0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6485    2.5102   -2.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901    1.5703   -2.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7442    2.7998   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3892    0.6649   -0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996   -0.9075   -1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7870   -0.5987    1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748   -2.0108    0.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6466    1.4340    0.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8592    0.8933    1.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7612    2.2165    0.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2549    0.9329    1.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064    0.8871   -1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8550    1.9686   -1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0566   -1.9082    0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.4493    0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544   -1.1803   -1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9191   -1.7584   -0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5767   -1.6687    1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7030   -2.5447    0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2567   -2.5657    0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3452   -1.3420    1.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5747   -2.1702    0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4725   -0.2951    1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3852   -0.3736   -0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8633   -1.1498   -1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8198    1.4110    0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7688    1.2768   -1.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  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  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 14 25  1  0
 25 26  1  0
  5 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
  8  2  2  0
 26 11  1  0
 31  4  1  0
 24 15  1  0
 24 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 19 44  1  0
 22 45  1  0
 23 46  1  0
 25 47  1  0
 25 48  1  0
 26 49  1  0
 26 50  1  0
 27 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
 30 55  1  0
 30 56  1  0
 31 57  1  0
 31 58  1  0
M  END


  Mrv1572004251602502D          

 31 35  0  0  0  0            999 V2000
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9339    7.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6789    6.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2929    6.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7408    7.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2309    5.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0379    5.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9958    8.1243    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8984    4.6144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4504    5.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 14  1  1  0  0  0  0
 15  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16  2  1  0  0  0  0
 16 12  2  0  0  0  0
 17  3  1  0  0  0  0
 17 13  1  0  0  0  0
 18  8  1  0  0  0  0
 18 14  2  0  0  0  0
 19  4  1  0  0  0  0
 20 12  1  0  0  0  0
 20 19  2  0  0  0  0
 21  5  1  0  0  0  0
 22 15  1  0  0  0  0
 22 19  1  0  0  0  0
 23 18  1  0  0  0  0
 24 16  1  0  0  0  0
 25 14  1  0  0  0  0
 25 21  2  0  0  0  0
 26 22  2  0  0  0  0
 27  9  1  0  0  0  0
 27 10  1  0  0  0  0
 27 11  1  0  0  0  0
 28 13  1  0  0  0  0
 28 21  1  0  0  0  0
 28 23  1  0  0  0  0
 29 17  1  0  0  0  0
 30 23  2  0  0  0  0
 31 20  1  0  0  0  0
 31 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247256

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CC(O)CCC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C23H27FN4O3/c1-14-18(23(30)28-13-17(29)3-5-21(28)25-14)8-11-27-9-6-15(7-10-27)22-19-4-2-16(24)12-20(19)31-26-22/h2,4,12,15,17,29H,3,5-11,13H2,1H3

> <INCHI_KEY>
ABWPQNZPAOAQSG-UHFFFAOYSA-N

> <FORMULA>
C23H27FN4O3

> <MOLECULAR_WEIGHT>
426.492

> <EXACT_MASS>
426.206718908

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
45.91785372960221

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-7-hydroxy-2-methyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
1.5527174773333339

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.83646556800226

> <JCHEM_PKA_STRONGEST_BASIC>
8.763166987317474

> <JCHEM_POLAR_SURFACE_AREA>
82.17

> <JCHEM_REFRACTIVITY>
115.9107

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-7-hydroxy-2-methyl-6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247256
     RDKit          3D
9-Hydroxy-risperidone
 58 62  0  0  0  0  0  0  0  0999 V2000
   -2.0710    1.9572   -2.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9525    1.0611   -1.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2747    1.2677   -1.3144 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1261    0.4383   -0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6743   -0.6178   -0.0226 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3151   -0.8649   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183   -1.8772    0.6263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4430   -0.0446   -0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0134   -0.1731   -0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637   -0.9256    0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0385   -0.6060    0.4932 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2663    0.7353    0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6638    1.1351    0.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3883    0.3718   -0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7009    0.9892   -0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8648    2.2512   -0.9804 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1253    2.4661   -1.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8334    1.4466   -0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1995    1.1837   -0.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6384   -0.0064   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9738   -0.2547   -0.0173 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7434   -0.9492    0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3900   -0.7149    0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9505    0.4950   -0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1185   -1.0181   -0.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0284   -1.5329    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5366   -1.5042    0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9972   -1.2335    0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4849   -0.3710    1.5461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3148   -0.5429   -0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5880    0.7963   -0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6485    2.5102   -2.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901    1.5703   -2.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7442    2.7998   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3892    0.6649   -0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996   -0.9075   -1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7870   -0.5987    1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748   -2.0108    0.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6466    1.4340    0.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8592    0.8933    1.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7612    2.2165    0.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2549    0.9329    1.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064    0.8871   -1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8550    1.9686   -1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0566   -1.9082    0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.4493    0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544   -1.1803   -1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9191   -1.7584   -0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5767   -1.6687    1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7030   -2.5447    0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2567   -2.5657    0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3452   -1.3420    1.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5747   -2.1702    0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4725   -0.2951    1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3852   -0.3736   -0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8633   -1.1498   -1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8198    1.4110    0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7688    1.2768   -1.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  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  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 14 25  1  0
 25 26  1  0
  5 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
  8  2  2  0
 26 11  1  0
 31  4  1  0
 24 15  1  0
 24 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 19 44  1  0
 22 45  1  0
 23 46  1  0
 25 47  1  0
 25 48  1  0
 26 49  1  0
 26 50  1  0
 27 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
 30 55  1  0
 30 56  1  0
 31 57  1  0
 31 58  1  0
M  END

HEADER    PROTEIN                                 25-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-16         0                                  
HETATM    1  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.943  13.381   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.467  11.916   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.480  12.556   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.450  13.701   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.498  10.772   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.004  11.092   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   24  F   UNK     0      14.925  15.165   0.000  0.00  0.00           F+0
HETATM   25  N   UNK     0       5.335   1.540   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      14.744   8.614   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       9.336   6.930   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       4.001   3.850   0.000  0.00  0.00           N+0
HETATM   29  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      15.774   9.758   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2    4   16                                                       
CONECT    3    5   17                                                       
CONECT    4    2   19                                                       
CONECT    5    3   21                                                       
CONECT    6    9   15                                                       
CONECT    7   10   15                                                       
CONECT    8   11   18                                                       
CONECT    9    6   27                                                       
CONECT   10    7   27                                                       
CONECT   11    8   27                                                       
CONECT   12   16   20                                                       
CONECT   13   17   28                                                       
CONECT   14    1   18   25                                                  
CONECT   15    6    7   22                                                  
CONECT   16    2   12   24                                                  
CONECT   17    3   13   29                                                  
CONECT   18    8   14   23                                                  
CONECT   19    4   20   22                                                  
CONECT   20   12   19   31                                                  
CONECT   21    5   25   28                                                  
CONECT   22   15   19   26                                                  
CONECT   23   18   28   30                                                  
CONECT   24   16                                                            
CONECT   25   14   21                                                       
CONECT   26   22   31                                                       
CONECT   27    9   10   11                                                  
CONECT   28   13   21   23                                                  
CONECT   29   17                                                            
CONECT   30   23                                                            
CONECT   31   20   26                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

COMPND    HMDB0247256
HETATM    1  C1  UNL     1      -2.071   1.957  -2.009  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.952   1.061  -1.321  1.00  0.00           C  
HETATM    3  N1  UNL     1      -4.275   1.268  -1.314  1.00  0.00           N  
HETATM    4  C3  UNL     1      -5.126   0.438  -0.674  1.00  0.00           C  
HETATM    5  N2  UNL     1      -4.674  -0.618  -0.023  1.00  0.00           N  
HETATM    6  C4  UNL     1      -3.315  -0.865  -0.008  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.918  -1.877   0.626  1.00  0.00           O  
HETATM    8  C5  UNL     1      -2.443  -0.045  -0.646  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.013  -0.173  -0.631  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.364  -0.926   0.511  1.00  0.00           C  
HETATM   11  N3  UNL     1       1.038  -0.606   0.493  1.00  0.00           N  
HETATM   12  C8  UNL     1       1.266   0.735   0.916  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.664   1.135   0.796  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.388   0.372  -0.311  1.00  0.00           C  
HETATM   15  C11 UNL     1       4.701   0.989  -0.453  1.00  0.00           C  
HETATM   16  N4  UNL     1       4.865   2.251  -0.980  1.00  0.00           N  
HETATM   17  O2  UNL     1       6.125   2.466  -1.116  1.00  0.00           O  
HETATM   18  C12 UNL     1       6.833   1.447  -0.718  1.00  0.00           C  
HETATM   19  C13 UNL     1       8.200   1.184  -0.638  1.00  0.00           C  
HETATM   20  C14 UNL     1       8.638  -0.006  -0.117  1.00  0.00           C  
HETATM   21  F1  UNL     1       9.974  -0.255  -0.017  1.00  0.00           F  
HETATM   22  C15 UNL     1       7.743  -0.949   0.322  1.00  0.00           C  
HETATM   23  C16 UNL     1       6.390  -0.715   0.237  1.00  0.00           C  
HETATM   24  C17 UNL     1       5.950   0.495  -0.292  1.00  0.00           C  
HETATM   25  C18 UNL     1       3.119  -1.018  -0.533  1.00  0.00           C  
HETATM   26  C19 UNL     1       2.028  -1.533   0.449  1.00  0.00           C  
HETATM   27  C20 UNL     1      -5.537  -1.504   0.719  1.00  0.00           C  
HETATM   28  C21 UNL     1      -6.997  -1.234   0.545  1.00  0.00           C  
HETATM   29  O3  UNL     1      -7.485  -0.371   1.546  1.00  0.00           O  
HETATM   30  C22 UNL     1      -7.315  -0.543  -0.761  1.00  0.00           C  
HETATM   31  C23 UNL     1      -6.588   0.796  -0.760  1.00  0.00           C  
HETATM   32  H1  UNL     1      -2.648   2.510  -2.809  1.00  0.00           H  
HETATM   33  H2  UNL     1      -1.190   1.570  -2.519  1.00  0.00           H  
HETATM   34  H3  UNL     1      -1.744   2.800  -1.324  1.00  0.00           H  
HETATM   35  H4  UNL     1      -0.389   0.665  -0.924  1.00  0.00           H  
HETATM   36  H5  UNL     1      -0.800  -0.907  -1.537  1.00  0.00           H  
HETATM   37  H6  UNL     1      -0.787  -0.599   1.473  1.00  0.00           H  
HETATM   38  H7  UNL     1      -0.475  -2.011   0.410  1.00  0.00           H  
HETATM   39  H8  UNL     1       0.647   1.434   0.321  1.00  0.00           H  
HETATM   40  H9  UNL     1       0.859   0.893   1.971  1.00  0.00           H  
HETATM   41  H10 UNL     1       2.761   2.217   0.560  1.00  0.00           H  
HETATM   42  H11 UNL     1       3.255   0.933   1.767  1.00  0.00           H  
HETATM   43  H12 UNL     1       2.806   0.887  -1.250  1.00  0.00           H  
HETATM   44  H13 UNL     1       8.855   1.969  -1.009  1.00  0.00           H  
HETATM   45  H14 UNL     1       8.057  -1.908   0.753  1.00  0.00           H  
HETATM   46  H15 UNL     1       5.676  -1.449   0.625  1.00  0.00           H  
HETATM   47  H16 UNL     1       2.554  -1.180  -1.547  1.00  0.00           H  
HETATM   48  H17 UNL     1       3.919  -1.758  -0.648  1.00  0.00           H  
HETATM   49  H18 UNL     1       2.577  -1.669   1.425  1.00  0.00           H  
HETATM   50  H19 UNL     1       1.703  -2.545   0.139  1.00  0.00           H  
HETATM   51  H20 UNL     1      -5.257  -2.566   0.565  1.00  0.00           H  
HETATM   52  H21 UNL     1      -5.345  -1.342   1.835  1.00  0.00           H  
HETATM   53  H22 UNL     1      -7.575  -2.170   0.588  1.00  0.00           H  
HETATM   54  H23 UNL     1      -8.473  -0.295   1.403  1.00  0.00           H  
HETATM   55  H24 UNL     1      -8.385  -0.374  -0.835  1.00  0.00           H  
HETATM   56  H25 UNL     1      -6.863  -1.150  -1.559  1.00  0.00           H  
HETATM   57  H26 UNL     1      -6.820   1.411   0.110  1.00  0.00           H  
HETATM   58  H27 UNL     1      -6.769   1.277  -1.735  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    8    8
CONECT    3    4    4
CONECT    4    5   31
CONECT    5    6   27
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   35   36
CONECT   10   11   37   38
CONECT   11   12   26
CONECT   12   13   39   40
CONECT   13   14   41   42
CONECT   14   15   25   43
CONECT   15   16   16   24
CONECT   16   17
CONECT   17   18
CONECT   18   19   19   24
CONECT   19   20   44
CONECT   20   21   22   22
CONECT   22   23   45
CONECT   23   24   24   46
CONECT   25   26   47   48
CONECT   26   49   50
CONECT   27   28   51   52
CONECT   28   29   30   53
CONECT   29   54
CONECT   30   31   55   56
CONECT   31   57   58
END

HMDB0247256
     RDKit          3D
9-Hydroxy-risperidone
 58 62  0  0  0  0  0  0  0  0999 V2000
   -2.0710    1.9572   -2.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9525    1.0611   -1.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2747    1.2677   -1.3144 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1261    0.4383   -0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6743   -0.6178   -0.0226 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3151   -0.8649   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183   -1.8772    0.6263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4430   -0.0446   -0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0134   -0.1731   -0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637   -0.9256    0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0385   -0.6060    0.4932 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2663    0.7353    0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6638    1.1351    0.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3883    0.3718   -0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7009    0.9892   -0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8648    2.2512   -0.9804 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1253    2.4661   -1.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8334    1.4466   -0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1995    1.1837   -0.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6384   -0.0064   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9738   -0.2547   -0.0173 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7434   -0.9492    0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3900   -0.7149    0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9505    0.4950   -0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1185   -1.0181   -0.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0284   -1.5329    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5366   -1.5042    0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9972   -1.2335    0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4849   -0.3710    1.5461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3148   -0.5429   -0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5880    0.7963   -0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6485    2.5102   -2.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901    1.5703   -2.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7442    2.7998   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3892    0.6649   -0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996   -0.9075   -1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7870   -0.5987    1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748   -2.0108    0.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6466    1.4340    0.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8592    0.8933    1.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7612    2.2165    0.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2549    0.9329    1.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064    0.8871   -1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8550    1.9686   -1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0566   -1.9082    0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.4493    0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544   -1.1803   -1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9191   -1.7584   -0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5767   -1.6687    1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7030   -2.5447    0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2567   -2.5657    0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3452   -1.3420    1.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5747   -2.1702    0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4725   -0.2951    1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3852   -0.3736   -0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8633   -1.1498   -1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8198    1.4110    0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7688    1.2768   -1.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  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  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 14 25  1  0
 25 26  1  0
  5 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
  8  2  2  0
 26 11  1  0
 31  4  1  0
 24 15  1  0
 24 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 19 44  1  0
 22 45  1  0
 23 46  1  0
 25 47  1  0
 25 48  1  0
 26 49  1  0
 26 50  1  0
 27 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
 30 55  1  0
 30 56  1  0
 31 57  1  0
 31 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(2-(4-(6-Fluoro-3-(1,2-benzisoxazolyl))-1-piperidinyl)ethyl)-6,7,8,9-tetrahydro-9-hydroxy-2-methyl-4H-pyrido(1,2-a)pyrimidin-4-one	HMDB
9 Hydroxy risperidone	HMDB
9 Hydroxyrisperidone	HMDB
9 OH Risperidone	HMDB
9-OH-Risperidone	HMDB
9-Hydroxyrisperidone	HMDB
Invega	HMDB
Invega sustenna	HMDB
Palmitate, paliperidone	HMDB
Sustenna, invega	HMDB
Paliperidone	HMDB
Paliperidone palmitate	HMDB
9-Hydroxy-risperidone	MeSH

Chemical Formula

C₂₃H₂₇FN₄O₃

Average Molecular Weight

426.492

Monoisotopic Molecular Weight

426.206718908

IUPAC Name

3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-7-hydroxy-2-methyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one

Traditional Name

3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-7-hydroxy-2-methyl-6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one

CAS Registry Number

Not Available

SMILES

CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CC(O)CCC2=N1

InChI Identifier

InChI=1S/C23H27FN4O3/c1-14-18(23(30)28-13-17(29)3-5-21(28)25-14)8-11-27-9-6-15(7-10-27)22-19-4-2-16(24)12-20(19)31-26-22/h2,4,12,15,17,29H,3,5-11,13H2,1H3

InChI Key

ABWPQNZPAOAQSG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridopyrimidines. Pyridopyrimidines are compounds containing a pyridopyrimidine, which consists of a pyridine fused to a pyrimidine. Pyridine is 6-membered ring consisting of five carbon atoms and a nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridopyrimidines

Sub Class

Not Available

Direct Parent

Pyridopyrimidines

Alternative Parents

Substituents

Pyridopyrimidine
Benzisoxazole
Pyrimidone
Aralkylamine
Aryl fluoride
Aryl halide
Benzenoid
Piperidine
Pyridine
Pyrimidine
Heteroaromatic compound
Azole
Isoxazole
Lactam
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Azacycle
Oxacycle
Organic oxide
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Organopnictogen compound
Amine
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
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 (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.18	ALOGPS
logP	1.55	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	14.84	ChemAxon
pKa (Strongest Basic)	8.76	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.17 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	115.91 m³·mol⁻¹	ChemAxon
Polarizability	45.92 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	201.429	30932474
DeepCCS	[M-H]-	199.071	30932474
DeepCCS	[M-2H]-	232.86	30932474
DeepCCS	[M+Na]+	208.088	30932474
AllCCS	[M+H]+	201.6	32859911
AllCCS	[M+H-H2O]+	199.4	32859911
AllCCS	[M+NH4]+	203.7	32859911
AllCCS	[M+Na]+	204.2	32859911
AllCCS	[M-H]-	198.2	32859911
AllCCS	[M+Na-2H]-	198.6	32859911
AllCCS	[M+HCOO]-	199.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
9-Hydroxy-risperidone	CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CC(O)CCC2=N1	3880.0	Standard polar	33892256
9-Hydroxy-risperidone	CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CC(O)CCC2=N1	3591.2	Standard non polar	33892256
9-Hydroxy-risperidone	CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CC(O)CCC2=N1	3784.2	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 - 9-Hydroxy-risperidone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a59-3596500000-10ad88173288bef8e769	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-Hydroxy-risperidone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-Hydroxy-risperidone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-Hydroxy-risperidone GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	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 - 9-Hydroxy-risperidone 10V, Positive-QTOF	splash10-0a4i-0000900000-0fa2238bdf05061f0a6a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxy-risperidone 20V, Positive-QTOF	splash10-0ab9-2391500000-f8a8aa3753d6f092a16e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxy-risperidone 40V, Positive-QTOF	splash10-002u-1945000000-61f53a58fd157f6653e4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxy-risperidone 10V, Negative-QTOF	splash10-004i-0100900000-b79118513cff83d9b5bc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxy-risperidone 20V, Negative-QTOF	splash10-016r-0655900000-aaf883a153354b4276ef	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxy-risperidone 40V, Negative-QTOF	splash10-014i-0981000000-181e6e0fc9f496ff7b4a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxy-risperidone 10V, Positive-QTOF	splash10-004i-0000900000-663eb3943a6b8f97d3e8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxy-risperidone 20V, Positive-QTOF	splash10-004i-0021900000-ab4dc13bda7400e1b912	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxy-risperidone 40V, Positive-QTOF	splash10-0a4r-0592200000-2008047b6b2a8a197cb4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxy-risperidone 10V, Negative-QTOF	splash10-004i-0000900000-7232bcff9e49098e46ea	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxy-risperidone 20V, Negative-QTOF	splash10-004i-1210900000-353819eb9ab408354cb6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxy-risperidone 40V, Negative-QTOF	splash10-014r-0896300000-c89c4ed8ac155adb420a	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

417098

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

475100

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 9-Hydroxy-risperidone (HMDB0247256)

MOL for HMDB0247256 (9-Hydroxy-risperidone)

3D MOL for HMDB0247256 (9-Hydroxy-risperidone)

3D SDF for HMDB0247256 (9-Hydroxy-risperidone)

3D-SDF for HMDB0247256 (9-Hydroxy-risperidone)

PDB for HMDB0247256 (9-Hydroxy-risperidone)

3D PDB for HMDB0247256 (9-Hydroxy-risperidone)

SMILES for HMDB0247256 (9-Hydroxy-risperidone)

INCHI for HMDB0247256 (9-Hydroxy-risperidone)

Structure for HMDB0247256 (9-Hydroxy-risperidone)

3D Structure for HMDB0247256 (9-Hydroxy-risperidone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra