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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:05:58 UTC

Update Date

2021-09-26 23:02:40 UTC

HMDB ID

HMDB0250942

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dehydroaripiprazole

Description

Dehydroaripiprazole belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. Based on a literature review a significant number of articles have been published on Dehydroaripiprazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dehydroaripiprazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dehydroaripiprazole 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


  Mrv1652309112110062D          

 30 33  0  0  0  0            999 V2000
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    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
    5.0013   -3.7125    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   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 N   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
   -5.0013   -3.7125    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
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    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
   -6.4302   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -4.5375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 14 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 25 29  1  0  0  0  0
 24 30  1  0  0  0  0
M  END

HMDB0250942
     RDKit          3D
Dehydroaripiprazole
 55 58  0  0  0  0  0  0  0  0999 V2000
   -7.7100    0.0588   -3.0668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1597    0.4191   -1.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6056    1.5988   -1.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0201    2.0222   -0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0229    1.2783    0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4111    1.6666    1.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4268    0.9432    2.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9884   -0.2650    1.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0050   -0.9682    2.1625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3835   -2.1256    1.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5710   -1.9228    0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5331   -0.8412    0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892   -0.6260   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3226    0.3751   -0.1563 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0335    0.4907   -1.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2752   -0.3316   -1.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1678    0.1329   -0.4307 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5462    0.2213   -0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4066   -0.5199    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7763   -0.4541   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3259    0.3455   -1.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4649    1.0904   -1.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1695    2.1026   -3.0907 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1021    1.0177   -1.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0586    1.9722   -2.6502 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5752    0.4918    0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    0.0181    0.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6036   -0.6356    0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6174    0.1097   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1876   -0.2851   -1.3866 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3918    2.1728   -1.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3436    2.9423    0.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7758    2.6063    1.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9560    1.2538    3.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1066   -2.9790    1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7098   -2.5076    2.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1559   -1.6372   -0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9965   -2.8849    0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0257   -1.2548    1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0795    0.0759    1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6982   -1.5654   -0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4087   -0.2172   -1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945    0.2292   -2.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3114    1.5558   -1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7260   -0.1927   -2.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1074   -1.4099   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9848   -1.1612    0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4311   -1.0466    0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4084    0.3996   -1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1667   -0.0263    1.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6592    1.5714    1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0773   -1.0774    1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7342    0.5116    1.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3471   -1.5651   -0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8750   -1.1729   -1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  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  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 17 26  1  0
 26 27  1  0
  8 28  1  0
 28 29  2  0
 29 30  1  0
 30  2  1  0
 29  5  1  0
 27 14  1  0
 24 18  1  0
  3 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
 27 53  1  0
 28 54  1  0
 30 55  1  0
M  END


  Mrv1652309112110062D          

 30 33  0  0  0  0            999 V2000
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    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
    5.0013   -3.7125    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   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 N   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
   -5.0013   -3.7125    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
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    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
   -6.4302   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -4.5375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 14 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 25 29  1  0  0  0  0
 24 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250942

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(C=CC(=O)N4)C=C3)CC2)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C23H25Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-9,16H,1-2,10-15H2,(H,26,29)

> <INCHI_KEY>
CDONPRYEWWPREK-UHFFFAOYSA-N

> <FORMULA>
C23H25Cl2N3O2

> <MOLECULAR_WEIGHT>
446.37

> <EXACT_MASS>
445.1323825

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
48.475747280193744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-1,2-dihydroquinolin-2-one

> <ALOGPS_LOGP>
5.19

> <JCHEM_LOGP>
4.9817671489999995

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.56376789393871

> <JCHEM_PKA_STRONGEST_BASIC>
7.461759858971698

> <JCHEM_POLAR_SURFACE_AREA>
44.81

> <JCHEM_REFRACTIVITY>
125.4297

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-1H-quinolin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250942
     RDKit          3D
Dehydroaripiprazole
 55 58  0  0  0  0  0  0  0  0999 V2000
   -7.7100    0.0588   -3.0668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1597    0.4191   -1.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6056    1.5988   -1.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0201    2.0222   -0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0229    1.2783    0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4111    1.6666    1.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4268    0.9432    2.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9884   -0.2650    1.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0050   -0.9682    2.1625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3835   -2.1256    1.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5710   -1.9228    0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5331   -0.8412    0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892   -0.6260   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3226    0.3751   -0.1563 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0335    0.4907   -1.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2752   -0.3316   -1.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1678    0.1329   -0.4307 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5462    0.2213   -0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4066   -0.5199    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7763   -0.4541   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3259    0.3455   -1.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4649    1.0904   -1.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1695    2.1026   -3.0907 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1021    1.0177   -1.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0586    1.9722   -2.6502 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5752    0.4918    0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    0.0181    0.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6036   -0.6356    0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6174    0.1097   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1876   -0.2851   -1.3866 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3918    2.1728   -1.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3436    2.9423    0.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7758    2.6063    1.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9560    1.2538    3.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1066   -2.9790    1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7098   -2.5076    2.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1559   -1.6372   -0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9965   -2.8849    0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0257   -1.2548    1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0795    0.0759    1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6982   -1.5654   -0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4087   -0.2172   -1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945    0.2292   -2.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3114    1.5558   -1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7260   -0.1927   -2.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1074   -1.4099   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9848   -1.1612    0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4311   -1.0466    0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4084    0.3996   -1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1667   -0.0263    1.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6592    1.5714    1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0773   -1.0774    1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7342    0.5116    1.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3471   -1.5651   -0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8750   -1.1729   -1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  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  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 17 26  1  0
 26 27  1  0
  8 28  1  0
 28 29  2  0
 29 30  1  0
 30  2  1  0
 29  5  1  0
 27 14  1  0
 24 18  1  0
  3 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
 27 53  1  0
 28 54  1  0
 30 55  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668  -8.470   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -6.668  -6.930   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -4.001  -8.470   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0       8.002  -9.240   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   29 Cl   UNK     0     -12.003  -6.930   0.000  0.00  0.00          Cl+0
HETATM   30 Cl   UNK     0      -9.336  -8.470   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   22                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   15   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   14                                                       
CONECT   23    3   24   28                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   25                                                            
CONECT   30   24                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0250942
HETATM    1  O1  UNL     1      -7.710   0.059  -3.067  1.00  0.00           O  
HETATM    2  C1  UNL     1      -7.160   0.419  -1.988  1.00  0.00           C  
HETATM    3  C2  UNL     1      -7.606   1.599  -1.430  1.00  0.00           C  
HETATM    4  C3  UNL     1      -7.020   2.022  -0.243  1.00  0.00           C  
HETATM    5  C4  UNL     1      -6.023   1.278   0.352  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.411   1.667   1.539  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.427   0.943   2.136  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.988  -0.265   1.539  1.00  0.00           C  
HETATM    9  O2  UNL     1      -3.005  -0.968   2.162  1.00  0.00           O  
HETATM   10  C8  UNL     1      -2.384  -2.126   1.781  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.571  -1.923   0.528  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.533  -0.841   0.900  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.289  -0.626  -0.344  1.00  0.00           C  
HETATM   14  N1  UNL     1       1.323   0.375  -0.156  1.00  0.00           N  
HETATM   15  C12 UNL     1       2.033   0.491  -1.401  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.275  -0.332  -1.475  1.00  0.00           C  
HETATM   17  N2  UNL     1       4.168   0.133  -0.431  1.00  0.00           N  
HETATM   18  C14 UNL     1       5.546   0.221  -0.660  1.00  0.00           C  
HETATM   19  C15 UNL     1       6.407  -0.520   0.122  1.00  0.00           C  
HETATM   20  C16 UNL     1       7.776  -0.454  -0.081  1.00  0.00           C  
HETATM   21  C17 UNL     1       8.326   0.346  -1.062  1.00  0.00           C  
HETATM   22  C18 UNL     1       7.465   1.090  -1.848  1.00  0.00           C  
HETATM   23 CL1  UNL     1       8.170   2.103  -3.091  1.00  0.00          CL  
HETATM   24  C19 UNL     1       6.102   1.018  -1.637  1.00  0.00           C  
HETATM   25 CL2  UNL     1       5.059   1.972  -2.650  1.00  0.00          CL  
HETATM   26  C20 UNL     1       3.575   0.492   0.831  1.00  0.00           C  
HETATM   27  C21 UNL     1       2.153   0.018   0.958  1.00  0.00           C  
HETATM   28  C22 UNL     1      -4.604  -0.636   0.368  1.00  0.00           C  
HETATM   29  C23 UNL     1      -5.617   0.110  -0.248  1.00  0.00           C  
HETATM   30  N3  UNL     1      -6.188  -0.285  -1.387  1.00  0.00           N  
HETATM   31  H1  UNL     1      -8.392   2.173  -1.912  1.00  0.00           H  
HETATM   32  H2  UNL     1      -7.344   2.942   0.224  1.00  0.00           H  
HETATM   33  H3  UNL     1      -5.776   2.606   1.972  1.00  0.00           H  
HETATM   34  H4  UNL     1      -3.956   1.254   3.061  1.00  0.00           H  
HETATM   35  H5  UNL     1      -3.107  -2.979   1.619  1.00  0.00           H  
HETATM   36  H6  UNL     1      -1.710  -2.508   2.617  1.00  0.00           H  
HETATM   37  H7  UNL     1      -2.156  -1.637  -0.318  1.00  0.00           H  
HETATM   38  H8  UNL     1      -0.996  -2.885   0.343  1.00  0.00           H  
HETATM   39  H9  UNL     1       0.026  -1.255   1.742  1.00  0.00           H  
HETATM   40  H10 UNL     1      -1.079   0.076   1.130  1.00  0.00           H  
HETATM   41  H11 UNL     1       0.698  -1.565  -0.767  1.00  0.00           H  
HETATM   42  H12 UNL     1      -0.409  -0.217  -1.121  1.00  0.00           H  
HETATM   43  H13 UNL     1       1.394   0.229  -2.285  1.00  0.00           H  
HETATM   44  H14 UNL     1       2.311   1.556  -1.524  1.00  0.00           H  
HETATM   45  H15 UNL     1       3.726  -0.193  -2.468  1.00  0.00           H  
HETATM   46  H16 UNL     1       3.107  -1.410  -1.286  1.00  0.00           H  
HETATM   47  H17 UNL     1       5.985  -1.161   0.907  1.00  0.00           H  
HETATM   48  H18 UNL     1       8.431  -1.047   0.547  1.00  0.00           H  
HETATM   49  H19 UNL     1       9.408   0.400  -1.225  1.00  0.00           H  
HETATM   50  H20 UNL     1       4.167  -0.026   1.624  1.00  0.00           H  
HETATM   51  H21 UNL     1       3.659   1.571   1.055  1.00  0.00           H  
HETATM   52  H22 UNL     1       2.077  -1.077   1.101  1.00  0.00           H  
HETATM   53  H23 UNL     1       1.734   0.512   1.861  1.00  0.00           H  
HETATM   54  H24 UNL     1      -4.347  -1.565  -0.136  1.00  0.00           H  
HETATM   55  H25 UNL     1      -5.875  -1.173  -1.837  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   30
CONECT    3    4    4   31
CONECT    4    5   32
CONECT    5    6    6   29
CONECT    6    7   33
CONECT    7    8    8   34
CONECT    8    9   28
CONECT    9   10
CONECT   10   11   35   36
CONECT   11   12   37   38
CONECT   12   13   39   40
CONECT   13   14   41   42
CONECT   14   15   27
CONECT   15   16   43   44
CONECT   16   17   45   46
CONECT   17   18   26
CONECT   18   19   19   24
CONECT   19   20   47
CONECT   20   21   21   48
CONECT   21   22   49
CONECT   22   23   24   24
CONECT   24   25
CONECT   26   27   50   51
CONECT   27   52   53
CONECT   28   29   29   54
CONECT   29   30
CONECT   30   55
END

HMDB0250942
     RDKit          3D
Dehydroaripiprazole
 55 58  0  0  0  0  0  0  0  0999 V2000
   -7.7100    0.0588   -3.0668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1597    0.4191   -1.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6056    1.5988   -1.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0201    2.0222   -0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0229    1.2783    0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4111    1.6666    1.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4268    0.9432    2.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9884   -0.2650    1.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0050   -0.9682    2.1625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3835   -2.1256    1.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5710   -1.9228    0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5331   -0.8412    0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892   -0.6260   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3226    0.3751   -0.1563 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0335    0.4907   -1.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2752   -0.3316   -1.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1678    0.1329   -0.4307 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5462    0.2213   -0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4066   -0.5199    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7763   -0.4541   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3259    0.3455   -1.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4649    1.0904   -1.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1695    2.1026   -3.0907 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1021    1.0177   -1.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0586    1.9722   -2.6502 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5752    0.4918    0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    0.0181    0.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6036   -0.6356    0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6174    0.1097   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1876   -0.2851   -1.3866 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3918    2.1728   -1.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3436    2.9423    0.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7758    2.6063    1.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9560    1.2538    3.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1066   -2.9790    1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7098   -2.5076    2.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1559   -1.6372   -0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9965   -2.8849    0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0257   -1.2548    1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0795    0.0759    1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6982   -1.5654   -0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4087   -0.2172   -1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945    0.2292   -2.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3114    1.5558   -1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7260   -0.1927   -2.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1074   -1.4099   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9848   -1.1612    0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4311   -1.0466    0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4084    0.3996   -1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1667   -0.0263    1.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6592    1.5714    1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0773   -1.0774    1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7342    0.5116    1.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3471   -1.5651   -0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8750   -1.1729   -1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  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  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 17 26  1  0
 26 27  1  0
  8 28  1  0
 28 29  2  0
 29 30  1  0
 30  2  1  0
 29  5  1  0
 27 14  1  0
 24 18  1  0
  3 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
 27 53  1  0
 28 54  1  0
 30 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dehydro-aripiprazole	MeSH

Chemical Formula

C₂₃H₂₅Cl₂N₃O₂

Average Molecular Weight

446.37

Monoisotopic Molecular Weight

445.1323825

IUPAC Name

7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-1,2-dihydroquinolin-2-one

Traditional Name

7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-1H-quinolin-2-one

CAS Registry Number

Not Available

SMILES

ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(C=CC(=O)N4)C=C3)CC2)=C1Cl

InChI Identifier

InChI=1S/C23H25Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-9,16H,1-2,10-15H2,(H,26,29)

InChI Key

CDONPRYEWWPREK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Phenylpiperazines

Alternative Parents

Substituents

Phenylpiperazine
N-arylpiperazine
Dihydroquinolone
Dihydroquinoline
Quinoline
1,2-dichlorobenzene
Phenol ether
Aniline or substituted anilines
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Alkyl aryl ether
Chlorobenzene
Halobenzene
Pyridinone
N-alkylpiperazine
Aryl chloride
Pyridine
Aryl halide
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Lactam
Azacycle
Ether
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Amine
Organic oxide
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
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	5.19	ALOGPS
logP	4.98	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	13.56	ChemAxon
pKa (Strongest Basic)	7.46	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	44.81 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	125.43 m³·mol⁻¹	ChemAxon
Polarizability	48.48 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
DeepCCS	[M+H]+	201.528	30932474
DeepCCS	[M-H]-	199.151	30932474
DeepCCS	[M-2H]-	233.351	30932474
DeepCCS	[M+Na]+	209.17	30932474
AllCCS	[M+H]+	200.8	32859911
AllCCS	[M+H-H2O]+	198.8	32859911
AllCCS	[M+NH4]+	202.7	32859911
AllCCS	[M+Na]+	203.2	32859911
AllCCS	[M-H]-	193.9	32859911
AllCCS	[M+Na-2H]-	193.8	32859911
AllCCS	[M+HCOO]-	193.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dehydroaripiprazole	ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(C=CC(=O)N4)C=C3)CC2)=C1Cl	4607.2	Standard polar	33892256
Dehydroaripiprazole	ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(C=CC(=O)N4)C=C3)CC2)=C1Cl	3603.4	Standard non polar	33892256
Dehydroaripiprazole	ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(C=CC(=O)N4)C=C3)CC2)=C1Cl	4270.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dehydroaripiprazole,1TMS,isomer #1	C[Si](C)(C)N1C(=O)C=CC2=CC=C(OCCCCN3CCN(C4=CC=CC(Cl)=C4Cl)CC3)C=C21	3844.4	Semi standard non polar	33892256
Dehydroaripiprazole,1TMS,isomer #1	C[Si](C)(C)N1C(=O)C=CC2=CC=C(OCCCCN3CCN(C4=CC=CC(Cl)=C4Cl)CC3)C=C21	3688.1	Standard non polar	33892256
Dehydroaripiprazole,1TMS,isomer #1	C[Si](C)(C)N1C(=O)C=CC2=CC=C(OCCCCN3CCN(C4=CC=CC(Cl)=C4Cl)CC3)C=C21	4800.8	Standard polar	33892256
Dehydroaripiprazole,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)C=CC2=CC=C(OCCCCN3CCN(C4=CC=CC(Cl)=C4Cl)CC3)C=C21	4032.7	Semi standard non polar	33892256
Dehydroaripiprazole,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)C=CC2=CC=C(OCCCCN3CCN(C4=CC=CC(Cl)=C4Cl)CC3)C=C21	3905.5	Standard non polar	33892256
Dehydroaripiprazole,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)C=CC2=CC=C(OCCCCN3CCN(C4=CC=CC(Cl)=C4Cl)CC3)C=C21	4789.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydroaripiprazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-0w59-1490000000-0a6badea80a34e8aded6	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydroaripiprazole 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 - Dehydroaripiprazole 10V, Positive-QTOF	splash10-0002-0000900000-3af6d25d1d9ee5973ac8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroaripiprazole 20V, Positive-QTOF	splash10-0002-0010900000-2d6f60920d2731370c3f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroaripiprazole 40V, Positive-QTOF	splash10-03dj-2920100000-041e06d0bd252f836c3a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroaripiprazole 10V, Negative-QTOF	splash10-0006-0000900000-262d5a0f939e8a65c1c2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroaripiprazole 20V, Negative-QTOF	splash10-000x-3100900000-3b678c93c5d50f84daa3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroaripiprazole 40V, Negative-QTOF	splash10-001i-8930100000-1a47f91ab1f3616d5249	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

8290042

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10114519

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 Dehydroaripiprazole (HMDB0250942)

MOL for HMDB0250942 (Dehydroaripiprazole)

3D MOL for HMDB0250942 (Dehydroaripiprazole)

3D SDF for HMDB0250942 (Dehydroaripiprazole)

3D-SDF for HMDB0250942 (Dehydroaripiprazole)

PDB for HMDB0250942 (Dehydroaripiprazole)

3D PDB for HMDB0250942 (Dehydroaripiprazole)

SMILES for HMDB0250942 (Dehydroaripiprazole)

INCHI for HMDB0250942 (Dehydroaripiprazole)

Structure for HMDB0250942 (Dehydroaripiprazole)

3D Structure for HMDB0250942 (Dehydroaripiprazole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra