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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:44:23 UTC

Update Date

2021-09-26 22:59:58 UTC

HMDB ID

HMDB0249235

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Biriperone

Description

Biriperone, also known as centbutindole, belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety. Based on a literature review very few articles have been published on Biriperone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Biriperone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Biriperone 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

  Mrv1652309112105442D          

 29 33  0  0  0  0            999 V2000
    5.3198    0.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006    1.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9189    0.9577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997    1.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5180    1.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3553    0.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745   -0.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    0.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754   -0.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1571   -0.1327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7763   -0.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5581   -0.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1772   -0.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9590   -0.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1216    0.1127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5781   -1.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3599   -0.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9790   -1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8164   -2.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0346   -2.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4155   -2.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4355   -2.8770    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5359    0.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583   -0.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2369   -0.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1069    0.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706    1.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1920    1.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7990    1.6440    0.0000 N   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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 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
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
  6 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
 28 29  1  0  0  0  0
  5 29  1  0  0  0  0
M  END

HMDB0249235
     RDKit          3D
Biriperone
 55 59  0  0  0  0  0  0  0  0999 V2000
    4.9826    2.1763   -0.7472 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8186    1.0022   -0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4187    0.5458   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7715    1.1486    1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840    0.6730    1.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211    0.8918    0.2485 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4529    0.2096   -0.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9692   -0.3747   -1.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7930    0.7765   -1.3598 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9561    0.6429   -2.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0540    0.0173   -1.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0982   -0.7164   -1.7814 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8501   -1.0708   -0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0115   -1.8144   -0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5615   -2.0108    0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9195   -1.4503    1.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7753   -0.7166    1.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2228   -0.5175    0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0973    0.1655   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1108    0.9132    0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709    1.4456   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121    1.5873    0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9474    0.1750   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2289    0.6969   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3592   -0.0490    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2113   -1.3653    0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3032   -2.1068    0.7493 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9635   -1.8911    0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8541   -1.1109    0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3416   -0.5496   -0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8529    0.8536   -1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8774    2.2563    1.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3935    0.7936    1.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9924    1.1079    2.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3962   -0.4410    1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0919   -0.6910   -0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6546    0.8151   -1.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9014   -0.9976   -2.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2318   -1.0351   -0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7040    0.0761   -3.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3077    1.6425   -2.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3214   -0.9889   -2.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4705   -2.2289   -1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4630   -2.5925    0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3681   -1.6144    2.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3232   -0.3051    2.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6512    0.2997    1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6489    1.7402    1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2903    2.5012   -0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9508    1.2194    1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346    2.6658    0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3595    1.7290   -0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3627    0.3523   -0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8501   -2.8931    1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8794   -1.5887    0.5692 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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  2 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 22  6  1  0
 29 23  1  0
 21  9  1  0
 19 11  2  0
 18 13  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
 10 41  1  0
 12 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 24 52  1  0
 25 53  1  0
 28 54  1  0
 29 55  1  0
M  END

  Mrv1652309112105442D          

 29 33  0  0  0  0            999 V2000
    5.3198    0.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006    1.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9189    0.9577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997    1.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5180    1.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3553    0.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745   -0.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    0.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754   -0.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1571   -0.1327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7763   -0.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5581   -0.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1772   -0.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9590   -0.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1216    0.1127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5781   -1.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3599   -0.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9790   -1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8164   -2.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0346   -2.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4155   -2.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4355   -2.8770    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5359    0.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583   -0.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2369   -0.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1069    0.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706    1.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1920    1.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7990    1.6440    0.0000 N   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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 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
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
  6 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
 28 29  1  0  0  0  0
  5 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249235

> <DATABASE_NAME>
hmdb

> <SMILES>
FC1=CC=C(C=C1)C(=O)CCCN1CCN2CC3=C(CC2C1)C1=CC=CC=C1N3

> <INCHI_IDENTIFIER>
InChI=1S/C24H26FN3O/c25-18-9-7-17(8-10-18)24(29)6-3-11-27-12-13-28-16-23-21(14-19(28)15-27)20-4-1-2-5-22(20)26-23/h1-2,4-5,7-10,19,26H,3,6,11-16H2

> <INCHI_KEY>
YCNCIZWAGQTWBI-UHFFFAOYSA-N

> <FORMULA>
C24H26FN3O

> <MOLECULAR_WEIGHT>
391.49

> <EXACT_MASS>
391.205990632

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
43.99707442689463

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-fluorophenyl)-4-{3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraen-6-yl}butan-1-one

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
3.7807790900000007

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.697586761902915

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.09552170888603

> <JCHEM_PKA_STRONGEST_BASIC>
6.44847595175383

> <JCHEM_POLAR_SURFACE_AREA>
39.34

> <JCHEM_REFRACTIVITY>
114.16710000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-fluorophenyl)-4-{3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraen-6-yl}butan-1-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0249235
     RDKit          3D
Biriperone
 55 59  0  0  0  0  0  0  0  0999 V2000
    4.9826    2.1763   -0.7472 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8186    1.0022   -0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4187    0.5458   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7715    1.1486    1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840    0.6730    1.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211    0.8918    0.2485 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4529    0.2096   -0.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9692   -0.3747   -1.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7930    0.7765   -1.3598 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9561    0.6429   -2.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0540    0.0173   -1.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0982   -0.7164   -1.7814 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8501   -1.0708   -0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0115   -1.8144   -0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5615   -2.0108    0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9195   -1.4503    1.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7753   -0.7166    1.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2228   -0.5175    0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0973    0.1655   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1108    0.9132    0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709    1.4456   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121    1.5873    0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9474    0.1750   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2289    0.6969   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3592   -0.0490    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2113   -1.3653    0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3032   -2.1068    0.7493 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9635   -1.8911    0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8541   -1.1109    0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3416   -0.5496   -0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8529    0.8536   -1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8774    2.2563    1.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3935    0.7936    1.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9924    1.1079    2.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3962   -0.4410    1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0919   -0.6910   -0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6546    0.8151   -1.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9014   -0.9976   -2.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2318   -1.0351   -0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7040    0.0761   -3.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3077    1.6425   -2.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3214   -0.9889   -2.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4705   -2.2289   -1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4630   -2.5925    0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3681   -1.6144    2.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3232   -0.3051    2.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6512    0.2997    1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6489    1.7402    1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2903    2.5012   -0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9508    1.2194    1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346    2.6658    0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3595    1.7290   -0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3627    0.3523   -0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8501   -2.8931    1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8794   -1.5887    0.5692 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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  2 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 22  6  1  0
 29 23  1  0
 21  9  1  0
 19 11  2  0
 18 13  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
 10 41  1  0
 12 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 24 52  1  0
 25 53  1  0
 28 54  1  0
 29 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       9.930   1.262   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.774   2.280   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       7.315   1.788   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       6.159   2.806   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.700   2.314   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.397   0.804   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.552  -0.214   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.012   0.278   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.167  -0.740   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       9.627  -0.248   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      10.782  -1.266   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.242  -0.774   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.397  -1.791   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.857  -1.299   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      15.160   0.210   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      16.012  -2.317   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.472  -1.825   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.627  -2.843   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.324  -4.353   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.865  -4.845   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.709  -3.827   0.000  0.00  0.00           C+0
HETATM   22  F   UNK     0      19.480  -5.370   0.000  0.00  0.00           F+0
HETATM   23  C   UNK     0       2.867   0.626   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.976  -0.630   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.442  -0.486   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.200   0.914   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.692   2.170   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.225   2.026   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       3.358   3.069   0.000  0.00  0.00           N+0
CONECT    1    2   10                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   29                                                  
CONECT    6    5    7   23                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9    1   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19                                                            
CONECT   23    6   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23   29                                                  
CONECT   29   28    5                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   66    0
END

COMPND    HMDB0249235
HETATM    1  O1  UNL     1       4.983   2.176  -0.747  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.819   1.002  -0.333  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.419   0.546  -0.168  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.771   1.149   1.041  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.384   0.673   1.231  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.421   0.892   0.248  1.00  0.00           N  
HETATM    7  C5  UNL     1       0.453   0.210  -0.958  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.969  -0.375  -1.204  1.00  0.00           C  
HETATM    9  N2  UNL     1      -1.793   0.777  -1.360  1.00  0.00           N  
HETATM   10  C7  UNL     1      -2.956   0.643  -2.149  1.00  0.00           C  
HETATM   11  C8  UNL     1      -4.054   0.017  -1.404  1.00  0.00           C  
HETATM   12  N3  UNL     1      -5.098  -0.716  -1.781  1.00  0.00           N  
HETATM   13  C9  UNL     1      -5.850  -1.071  -0.716  1.00  0.00           C  
HETATM   14  C10 UNL     1      -7.012  -1.814  -0.591  1.00  0.00           C  
HETATM   15  C11 UNL     1      -7.562  -2.011   0.663  1.00  0.00           C  
HETATM   16  C12 UNL     1      -6.919  -1.450   1.738  1.00  0.00           C  
HETATM   17  C13 UNL     1      -5.775  -0.717   1.623  1.00  0.00           C  
HETATM   18  C14 UNL     1      -5.223  -0.518   0.376  1.00  0.00           C  
HETATM   19  C15 UNL     1      -4.097   0.165  -0.046  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.111   0.913   0.731  1.00  0.00           C  
HETATM   21  C17 UNL     1      -1.971   1.446  -0.117  1.00  0.00           C  
HETATM   22  C18 UNL     1      -0.712   1.587   0.687  1.00  0.00           C  
HETATM   23  C19 UNL     1       5.947   0.175  -0.044  1.00  0.00           C  
HETATM   24  C20 UNL     1       7.229   0.697  -0.223  1.00  0.00           C  
HETATM   25  C21 UNL     1       8.359  -0.049   0.036  1.00  0.00           C  
HETATM   26  C22 UNL     1       8.211  -1.365   0.492  1.00  0.00           C  
HETATM   27  F1  UNL     1       9.303  -2.107   0.749  1.00  0.00           F  
HETATM   28  C23 UNL     1       6.963  -1.891   0.674  1.00  0.00           C  
HETATM   29  C24 UNL     1       5.854  -1.111   0.402  1.00  0.00           C  
HETATM   30  H1  UNL     1       3.342  -0.550  -0.108  1.00  0.00           H  
HETATM   31  H2  UNL     1       2.853   0.854  -1.088  1.00  0.00           H  
HETATM   32  H3  UNL     1       2.877   2.256   1.074  1.00  0.00           H  
HETATM   33  H4  UNL     1       3.394   0.794   1.921  1.00  0.00           H  
HETATM   34  H5  UNL     1       0.992   1.108   2.219  1.00  0.00           H  
HETATM   35  H6  UNL     1       1.396  -0.441   1.503  1.00  0.00           H  
HETATM   36  H7  UNL     1       1.092  -0.691  -0.919  1.00  0.00           H  
HETATM   37  H8  UNL     1       0.655   0.815  -1.868  1.00  0.00           H  
HETATM   38  H9  UNL     1      -0.901  -0.998  -2.101  1.00  0.00           H  
HETATM   39  H10 UNL     1      -1.232  -1.035  -0.360  1.00  0.00           H  
HETATM   40  H11 UNL     1      -2.704   0.076  -3.081  1.00  0.00           H  
HETATM   41  H12 UNL     1      -3.308   1.642  -2.477  1.00  0.00           H  
HETATM   42  H13 UNL     1      -5.321  -0.989  -2.748  1.00  0.00           H  
HETATM   43  H14 UNL     1      -7.471  -2.229  -1.464  1.00  0.00           H  
HETATM   44  H15 UNL     1      -8.463  -2.592   0.721  1.00  0.00           H  
HETATM   45  H16 UNL     1      -7.368  -1.614   2.722  1.00  0.00           H  
HETATM   46  H17 UNL     1      -5.323  -0.305   2.510  1.00  0.00           H  
HETATM   47  H18 UNL     1      -2.651   0.300   1.543  1.00  0.00           H  
HETATM   48  H19 UNL     1      -3.649   1.740   1.274  1.00  0.00           H  
HETATM   49  H20 UNL     1      -2.290   2.501  -0.376  1.00  0.00           H  
HETATM   50  H21 UNL     1      -0.951   1.219   1.730  1.00  0.00           H  
HETATM   51  H22 UNL     1      -0.435   2.666   0.873  1.00  0.00           H  
HETATM   52  H23 UNL     1       7.359   1.729  -0.581  1.00  0.00           H  
HETATM   53  H24 UNL     1       9.363   0.352  -0.103  1.00  0.00           H  
HETATM   54  H25 UNL     1       6.850  -2.893   1.019  1.00  0.00           H  
HETATM   55  H26 UNL     1       4.879  -1.589   0.569  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   23
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7   22
CONECT    7    8   36   37
CONECT    8    9   38   39
CONECT    9   10   21
CONECT   10   11   40   41
CONECT   11   12   19   19
CONECT   12   13   42
CONECT   13   14   14   18
CONECT   14   15   43
CONECT   15   16   16   44
CONECT   16   17   45
CONECT   17   18   18   46
CONECT   18   19
CONECT   19   20
CONECT   20   21   47   48
CONECT   21   22   49
CONECT   22   50   51
CONECT   23   24   24   29
CONECT   24   25   52
CONECT   25   26   26   53
CONECT   26   27   28
CONECT   28   29   29   54
CONECT   29   55
END

HMDB0249235
     RDKit          3D
Biriperone
 55 59  0  0  0  0  0  0  0  0999 V2000
    4.9826    2.1763   -0.7472 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8186    1.0022   -0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4187    0.5458   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7715    1.1486    1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840    0.6730    1.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211    0.8918    0.2485 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4529    0.2096   -0.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9692   -0.3747   -1.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7930    0.7765   -1.3598 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9561    0.6429   -2.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0540    0.0173   -1.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0982   -0.7164   -1.7814 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8501   -1.0708   -0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0115   -1.8144   -0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5615   -2.0108    0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9195   -1.4503    1.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7753   -0.7166    1.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2228   -0.5175    0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0973    0.1655   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1108    0.9132    0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709    1.4456   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121    1.5873    0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9474    0.1750   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2289    0.6969   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3592   -0.0490    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2113   -1.3653    0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3032   -2.1068    0.7493 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9635   -1.8911    0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8541   -1.1109    0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3416   -0.5496   -0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8529    0.8536   -1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8774    2.2563    1.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3935    0.7936    1.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9924    1.1079    2.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3962   -0.4410    1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0919   -0.6910   -0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6546    0.8151   -1.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9014   -0.9976   -2.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2318   -1.0351   -0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7040    0.0761   -3.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3077    1.6425   -2.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3214   -0.9889   -2.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4705   -2.2289   -1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4630   -2.5925    0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3681   -1.6144    2.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3232   -0.3051    2.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6512    0.2997    1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6489    1.7402    1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2903    2.5012   -0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9508    1.2194    1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346    2.6658    0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3595    1.7290   -0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3627    0.3523   -0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8501   -2.8931    1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8794   -1.5887    0.5692 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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  2 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 22  6  1  0
 29 23  1  0
 21  9  1  0
 19 11  2  0
 18 13  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
 10 41  1  0
 12 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 24 52  1  0
 25 53  1  0
 28 54  1  0
 29 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Centbutindole	HMDB
Centbutindole, (+-)-isomer	HMDB
Centbutindole, (R)-isomer	HMDB
Centbutindole,(S)-isomer	HMDB

Chemical Formula

C₂₄H₂₆FN₃O

Average Molecular Weight

391.49

Monoisotopic Molecular Weight

391.205990632

IUPAC Name

1-(4-fluorophenyl)-4-{3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraen-6-yl}butan-1-one

Traditional Name

1-(4-fluorophenyl)-4-{3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraen-6-yl}butan-1-one

CAS Registry Number

Not Available

SMILES

FC1=CC=C(C=C1)C(=O)CCCN1CCN2CC3=C(CC2C1)C1=CC=CC=C1N3

InChI Identifier

InChI=1S/C24H26FN3O/c25-18-9-7-17(8-10-18)24(29)6-3-11-27-12-13-28-16-23-21(14-19(28)15-27)20-4-1-2-5-22(20)26-23/h1-2,4-5,7-10,19,26H,3,6,11-16H2

InChI Key

YCNCIZWAGQTWBI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyridoindoles

Direct Parent

Beta carbolines

Alternative Parents

Substituents

Beta-carboline
Alkyl-phenylketone
Butyrophenone
Phenylbutylamine
3-alkylindole
Indole
Phenylketone
Benzoyl
Aryl ketone
Aryl alkyl ketone
Fluorobenzene
Halobenzene
N-alkylpiperazine
Aralkylamine
Aryl fluoride
Piperazine
Aryl halide
Benzenoid
Monocyclic benzene moiety
1,4-diazinane
Gamma-aminoketone
Pyrrole
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Ketone
Azacycle
Hydrocarbon derivative
Amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organohalogen compound
Organofluoride
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)

Source

Exogenous

Exogenous (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	3.35	ALOGPS
logP	3.78	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	16.1	ChemAxon
pKa (Strongest Basic)	6.45	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	39.34 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	114.17 m³·mol⁻¹	ChemAxon
Polarizability	44 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	185.68	30932474
DeepCCS	[M-H]-	183.322	30932474
DeepCCS	[M-2H]-	217.509	30932474
DeepCCS	[M+Na]+	192.699	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Biriperone	FC1=CC=C(C=C1)C(=O)CCCN1CCN2CC3=C(CC2C1)C1=CC=CC=C1N3	4627.5	Standard polar	33892256
Biriperone	FC1=CC=C(C=C1)C(=O)CCCN1CCN2CC3=C(CC2C1)C1=CC=CC=C1N3	3450.3	Standard non polar	33892256
Biriperone	FC1=CC=C(C=C1)C(=O)CCCN1CCN2CC3=C(CC2C1)C1=CC=CC=C1N3	3646.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Biriperone,1TMS,isomer #1	C[Si](C)(C)N1C2=C(CC3CN(CCCC(=O)C4=CC=C(F)C=C4)CCN3C2)C2=CC=CC=C21	3458.0	Semi standard non polar	33892256
Biriperone,1TMS,isomer #1	C[Si](C)(C)N1C2=C(CC3CN(CCCC(=O)C4=CC=C(F)C=C4)CCN3C2)C2=CC=CC=C21	3337.7	Standard non polar	33892256
Biriperone,1TMS,isomer #1	C[Si](C)(C)N1C2=C(CC3CN(CCCC(=O)C4=CC=C(F)C=C4)CCN3C2)C2=CC=CC=C21	4292.0	Standard polar	33892256
Biriperone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=C(CC3CN(CCCC(=O)C4=CC=C(F)C=C4)CCN3C2)C2=CC=CC=C21	3649.6	Semi standard non polar	33892256
Biriperone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=C(CC3CN(CCCC(=O)C4=CC=C(F)C=C4)CCN3C2)C2=CC=CC=C21	3542.3	Standard non polar	33892256
Biriperone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=C(CC3CN(CCCC(=O)C4=CC=C(F)C=C4)CCN3C2)C2=CC=CC=C21	4331.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Biriperone GC-MS (Non-derivatized) - 70eV, Positive	splash10-00gj-2940000000-79d747bc2a8bf036c21f	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Biriperone 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 - Biriperone 10V, Positive-QTOF	splash10-0006-0009000000-6b6f20f19fcc7a32b78f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biriperone 20V, Positive-QTOF	splash10-0006-0019000000-ee6909c92e69f29b248e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biriperone 40V, Positive-QTOF	splash10-006y-1953000000-f5b7b62497ab3989fed3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biriperone 10V, Negative-QTOF	splash10-0006-0009000000-3f84e4fe8919c75447ac	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biriperone 20V, Negative-QTOF	splash10-0006-2329000000-953cf3adc84f96e658b3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biriperone 40V, Negative-QTOF	splash10-000x-2964000000-07ce49c5492e63e9577a	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

61917

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

68663

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 Biriperone (HMDB0249235)

MOL for HMDB0249235 (Biriperone)

3D MOL for HMDB0249235 (Biriperone)

3D SDF for HMDB0249235 (Biriperone)

3D-SDF for HMDB0249235 (Biriperone)

PDB for HMDB0249235 (Biriperone)

3D PDB for HMDB0249235 (Biriperone)

SMILES for HMDB0249235 (Biriperone)

INCHI for HMDB0249235 (Biriperone)

Structure for HMDB0249235 (Biriperone)

3D Structure for HMDB0249235 (Biriperone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra