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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:47:45 UTC

Update Date

2021-09-26 23:00:02 UTC

HMDB ID

HMDB0249290

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Blonanserin

Description

Blonanserin, also known as AD 5423, belongs to the class of organic compounds known as pyridinylpiperazines. Pyridinylpiperazines are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring. Blonanserin is a drug which is used for the treatment of schizophrenia [l1097]. Based on a literature review a significant number of articles have been published on Blonanserin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Blonanserin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Blonanserin 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

  Mrv1572010221516112D          

 27 30  0  0  0  0            999 V2000
   -1.4997    1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7835    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0715    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0715    1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7835    1.8564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0824    0.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9134    0.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0824    2.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4996    0.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9134    2.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4996    1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6432    1.8559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7825   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4958   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4948   -1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798   -2.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0658   -1.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0669   -1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7787   -3.0925    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3553    1.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0706    2.6795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3566    3.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6418    2.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7854    3.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4996    2.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5 13  1  0  0  0  0
  3 14  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  2  7  1  0  0  0  0
 17 20  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 13  1  0  0  0  0
 11 12  1  0  0  0  0
 23 26  1  0  0  0  0
  6  1  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

HMDB0249290
     RDKit          3D
Blonanserin
 57 60  0  0  0  0  0  0  0  0999 V2000
    6.8034    1.5293    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0519    0.4765    0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9834   -0.0263    0.1087 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2114   -1.0363    0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0241   -1.3814   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1956   -0.1934   -0.1641 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7916   -0.2860   -0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0376    0.8616   -0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3694    0.7780   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655    1.9811   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9515    2.8734    0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6051    4.0837    0.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4963    4.4391   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1520    5.6336    0.0384 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6948    3.5562   -1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0473    2.3424   -1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9034   -0.4662   -0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1155   -1.6316   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2225   -1.5085   -0.1033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4149   -3.0920   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5570   -3.4891   -0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7839   -3.6954   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6305   -2.4342   -0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0461   -1.3850    0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3609   -0.2754   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8110    1.1127   -0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2416    0.9650   -0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8977    1.3423    0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6295    1.4542   -0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5006    2.5530    0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6696    0.8791    1.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7198   -0.3910    1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7906   -1.9447    0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7905   -0.6944    1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3393   -1.6223   -1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4843   -2.2255    0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4687    1.8598   -0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636    2.6468    1.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4550    4.7825    1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4036    3.8312   -1.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2271    1.7043   -1.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6313   -3.3847    1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4798   -3.6584   -0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7220   -2.7538   -1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2776   -4.4454   -1.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4619   -3.8600    0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3061   -4.5847   -0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7112   -2.0985   -1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6619   -2.7340    0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9045   -0.9301    1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3858   -1.8287    1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6767    0.6651    0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7624   -0.3621   -1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6651    1.6788    0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064    1.6817   -1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7183    1.9806   -0.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2705    0.7272   -1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  9 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  6 26  1  0
 26 27  1  0
 27  3  1  0
 19  7  1  0
 16 10  1  0
 25 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  8 37  1  0
 11 38  1  0
 12 39  1  0
 15 40  1  0
 16 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
 27 56  1  0
 27 57  1  0
M  END

  Mrv1572010221516112D          

 27 30  0  0  0  0            999 V2000
   -1.4997    1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7835    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0715    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0715    1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7835    1.8564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0824    0.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9134    0.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0824    2.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4996    0.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9134    2.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4996    1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6432    1.8559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7825   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4958   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4948   -1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798   -2.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0658   -1.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0669   -1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7787   -3.0925    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3553    1.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0706    2.6795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3566    3.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6418    2.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7854    3.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4996    2.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5 13  1  0  0  0  0
  3 14  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  2  7  1  0  0  0  0
 17 20  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 13  1  0  0  0  0
 11 12  1  0  0  0  0
 23 26  1  0  0  0  0
  6  1  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249290

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN1CCN(CC1)C1=NC2=C(CCCCCC2)C(=C1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H30FN3/c1-2-26-13-15-27(16-14-26)23-17-21(18-9-11-19(24)12-10-18)20-7-5-3-4-6-8-22(20)25-23/h9-12,17H,2-8,13-16H2,1H3

> <INCHI_KEY>
XVGOZDAJGBALKS-UHFFFAOYSA-N

> <FORMULA>
C23H30FN3

> <MOLECULAR_WEIGHT>
367.512

> <EXACT_MASS>
367.242376141

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
42.79587248340438

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-ethyl-4-[4-(4-fluorophenyl)-5H,6H,7H,8H,9H,10H-cycloocta[b]pyridin-2-yl]piperazine

> <ALOGPS_LOGP>
5.76

> <JCHEM_LOGP>
5.667237107333334

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.9662017550316

> <JCHEM_POLAR_SURFACE_AREA>
19.370000000000005

> <JCHEM_REFRACTIVITY>
111.05489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
blonanserin

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0249290
     RDKit          3D
Blonanserin
 57 60  0  0  0  0  0  0  0  0999 V2000
    6.8034    1.5293    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0519    0.4765    0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9834   -0.0263    0.1087 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2114   -1.0363    0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0241   -1.3814   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1956   -0.1934   -0.1641 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7916   -0.2860   -0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0376    0.8616   -0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3694    0.7780   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655    1.9811   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9515    2.8734    0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6051    4.0837    0.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4963    4.4391   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1520    5.6336    0.0384 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6948    3.5562   -1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0473    2.3424   -1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9034   -0.4662   -0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1155   -1.6316   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2225   -1.5085   -0.1033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4149   -3.0920   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5570   -3.4891   -0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7839   -3.6954   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6305   -2.4342   -0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0461   -1.3850    0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3609   -0.2754   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8110    1.1127   -0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2416    0.9650   -0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8977    1.3423    0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6295    1.4542   -0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5006    2.5530    0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6696    0.8791    1.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7198   -0.3910    1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7906   -1.9447    0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7905   -0.6944    1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3393   -1.6223   -1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4843   -2.2255    0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4687    1.8598   -0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636    2.6468    1.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4550    4.7825    1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4036    3.8312   -1.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2271    1.7043   -1.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6313   -3.3847    1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4798   -3.6584   -0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7220   -2.7538   -1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2776   -4.4454   -1.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4619   -3.8600    0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3061   -4.5847   -0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7112   -2.0985   -1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6619   -2.7340    0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9045   -0.9301    1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3858   -1.8287    1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6767    0.6651    0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7624   -0.3621   -1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6651    1.6788    0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064    1.6817   -1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7183    1.9806   -0.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2705    0.7272   -1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  9 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  6 26  1  0
 26 27  1  0
 27  3  1  0
 19  7  1  0
 16 10  1  0
 25 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  8 37  1  0
 11 38  1  0
 12 39  1  0
 15 40  1  0
 16 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
 27 56  1  0
 27 57  1  0
M  END

HEADER    PROTEIN                                 22-OCT-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-OCT-15         0                                  
HETATM    1  C   UNK     0      -2.799   2.695   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.799   1.155   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.463   0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.133   1.155   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.133   2.695   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -1.463   3.465   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -3.887   0.050   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.438   0.050   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.887   3.790   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.533   1.151   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.438   3.790   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.533   2.695   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       1.201   3.464   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -1.461  -1.155   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.792  -1.924   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.790  -3.464   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.456  -4.233   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.123  -3.461   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.125  -1.921   0.000  0.00  0.00           C+0
HETATM   20  F   UNK     0      -1.454  -5.773   0.000  0.00  0.00           F+0
HETATM   21  C   UNK     0       2.530   2.693   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.864   3.462   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       3.865   5.002   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       2.532   5.773   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.198   5.004   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.199   5.771   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.533   5.000   0.000  0.00  0.00           C+0
CONECT    1    2    9    6                                                  
CONECT    2    1    3    7                                                  
CONECT    3   14    2    4                                                  
CONECT    4    3    5                                                       
CONECT    5   13    4    6                                                  
CONECT    6    5    1                                                       
CONECT    7    2    8                                                       
CONECT    8    7   10                                                       
CONECT    9    1   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   12                                                       
CONECT   12   10   11                                                       
CONECT   13    5   21   25                                                  
CONECT   14    3   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   17                                                            
CONECT   21   13   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   13                                                       
CONECT   26   23   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0249290
HETATM    1  C1  UNL     1       6.803   1.529   0.147  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.052   0.477   0.915  1.00  0.00           C  
HETATM    3  N1  UNL     1       4.983  -0.026   0.109  1.00  0.00           N  
HETATM    4  C3  UNL     1       4.211  -1.036   0.760  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.024  -1.381  -0.145  1.00  0.00           C  
HETATM    6  N2  UNL     1       2.196  -0.193  -0.164  1.00  0.00           N  
HETATM    7  C5  UNL     1       0.792  -0.286  -0.140  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.038   0.862  -0.154  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.369   0.778  -0.130  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.165   1.981  -0.186  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.952   2.873   0.880  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.605   4.084   0.961  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.496   4.439  -0.026  1.00  0.00           C  
HETATM   14  F1  UNL     1      -4.152   5.634   0.038  1.00  0.00           F  
HETATM   15  C12 UNL     1      -3.695   3.556  -1.063  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.047   2.342  -1.156  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.903  -0.466  -0.092  1.00  0.00           C  
HETATM   18  C15 UNL     1      -1.115  -1.632  -0.079  1.00  0.00           C  
HETATM   19  N3  UNL     1       0.223  -1.508  -0.103  1.00  0.00           N  
HETATM   20  C16 UNL     1      -1.415  -3.092  -0.041  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.557  -3.489  -0.911  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.784  -3.695  -0.042  1.00  0.00           C  
HETATM   23  C19 UNL     1      -4.631  -2.434  -0.171  1.00  0.00           C  
HETATM   24  C20 UNL     1      -4.046  -1.385   0.748  1.00  0.00           C  
HETATM   25  C21 UNL     1      -3.361  -0.275  -0.033  1.00  0.00           C  
HETATM   26  C22 UNL     1       2.811   1.113  -0.209  1.00  0.00           C  
HETATM   27  C23 UNL     1       4.242   0.965  -0.600  1.00  0.00           C  
HETATM   28  H1  UNL     1       7.898   1.342   0.328  1.00  0.00           H  
HETATM   29  H2  UNL     1       6.630   1.454  -0.961  1.00  0.00           H  
HETATM   30  H3  UNL     1       6.501   2.553   0.440  1.00  0.00           H  
HETATM   31  H4  UNL     1       5.670   0.879   1.889  1.00  0.00           H  
HETATM   32  H5  UNL     1       6.720  -0.391   1.177  1.00  0.00           H  
HETATM   33  H6  UNL     1       4.791  -1.945   0.912  1.00  0.00           H  
HETATM   34  H7  UNL     1       3.790  -0.694   1.728  1.00  0.00           H  
HETATM   35  H8  UNL     1       3.339  -1.622  -1.164  1.00  0.00           H  
HETATM   36  H9  UNL     1       2.484  -2.226   0.333  1.00  0.00           H  
HETATM   37  H10 UNL     1       0.469   1.860  -0.183  1.00  0.00           H  
HETATM   38  H11 UNL     1      -1.264   2.647   1.683  1.00  0.00           H  
HETATM   39  H12 UNL     1      -2.455   4.783   1.771  1.00  0.00           H  
HETATM   40  H13 UNL     1      -4.404   3.831  -1.855  1.00  0.00           H  
HETATM   41  H14 UNL     1      -3.227   1.704  -1.979  1.00  0.00           H  
HETATM   42  H15 UNL     1      -1.631  -3.385   1.016  1.00  0.00           H  
HETATM   43  H16 UNL     1      -0.480  -3.658  -0.301  1.00  0.00           H  
HETATM   44  H17 UNL     1      -2.722  -2.754  -1.710  1.00  0.00           H  
HETATM   45  H18 UNL     1      -2.278  -4.445  -1.426  1.00  0.00           H  
HETATM   46  H19 UNL     1      -3.462  -3.860   0.992  1.00  0.00           H  
HETATM   47  H20 UNL     1      -4.306  -4.585  -0.421  1.00  0.00           H  
HETATM   48  H21 UNL     1      -4.711  -2.099  -1.208  1.00  0.00           H  
HETATM   49  H22 UNL     1      -5.662  -2.734   0.153  1.00  0.00           H  
HETATM   50  H23 UNL     1      -4.904  -0.930   1.278  1.00  0.00           H  
HETATM   51  H24 UNL     1      -3.386  -1.829   1.520  1.00  0.00           H  
HETATM   52  H25 UNL     1      -3.677   0.665   0.415  1.00  0.00           H  
HETATM   53  H26 UNL     1      -3.762  -0.362  -1.062  1.00  0.00           H  
HETATM   54  H27 UNL     1       2.665   1.679   0.742  1.00  0.00           H  
HETATM   55  H28 UNL     1       2.306   1.682  -1.043  1.00  0.00           H  
HETATM   56  H29 UNL     1       4.718   1.981  -0.478  1.00  0.00           H  
HETATM   57  H30 UNL     1       4.270   0.727  -1.701  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4   27
CONECT    4    5   33   34
CONECT    5    6   35   36
CONECT    6    7   26
CONECT    7    8    8   19
CONECT    8    9   37
CONECT    9   10   17   17
CONECT   10   11   11   16
CONECT   11   12   38
CONECT   12   13   13   39
CONECT   13   14   15
CONECT   15   16   16   40
CONECT   16   41
CONECT   17   18   25
CONECT   18   19   19   20
CONECT   20   21   42   43
CONECT   21   22   44   45
CONECT   22   23   46   47
CONECT   23   24   48   49
CONECT   24   25   50   51
CONECT   25   52   53
CONECT   26   27   54   55
CONECT   27   56   57
END

HMDB0249290
     RDKit          3D
Blonanserin
 57 60  0  0  0  0  0  0  0  0999 V2000
    6.8034    1.5293    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0519    0.4765    0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9834   -0.0263    0.1087 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2114   -1.0363    0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0241   -1.3814   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1956   -0.1934   -0.1641 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7916   -0.2860   -0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0376    0.8616   -0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3694    0.7780   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655    1.9811   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9515    2.8734    0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6051    4.0837    0.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4963    4.4391   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1520    5.6336    0.0384 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6948    3.5562   -1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0473    2.3424   -1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9034   -0.4662   -0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1155   -1.6316   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2225   -1.5085   -0.1033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4149   -3.0920   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5570   -3.4891   -0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7839   -3.6954   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6305   -2.4342   -0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0461   -1.3850    0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3609   -0.2754   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8110    1.1127   -0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2416    0.9650   -0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8977    1.3423    0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6295    1.4542   -0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5006    2.5530    0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6696    0.8791    1.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7198   -0.3910    1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7906   -1.9447    0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7905   -0.6944    1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3393   -1.6223   -1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4843   -2.2255    0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4687    1.8598   -0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636    2.6468    1.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4550    4.7825    1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4036    3.8312   -1.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2271    1.7043   -1.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6313   -3.3847    1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4798   -3.6584   -0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7220   -2.7538   -1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2776   -4.4454   -1.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4619   -3.8600    0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3061   -4.5847   -0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7112   -2.0985   -1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6619   -2.7340    0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9045   -0.9301    1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3858   -1.8287    1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6767    0.6651    0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7624   -0.3621   -1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6651    1.6788    0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064    1.6817   -1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7183    1.9806   -0.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2705    0.7272   -1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  9 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  6 26  1  0
 26 27  1  0
 27  3  1  0
 19  7  1  0
 16 10  1  0
 25 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  8 37  1  0
 11 38  1  0
 12 39  1  0
 15 40  1  0
 16 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
 27 56  1  0
 27 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
AD 5423	Kegg
Lonasen	MeSH
2-(4-Ethyl-1-piperazinyl)-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta(b)pyridine	MeSH

Chemical Formula

C₂₃H₃₀FN₃

Average Molecular Weight

367.512

Monoisotopic Molecular Weight

367.242376141

IUPAC Name

1-ethyl-4-[4-(4-fluorophenyl)-5H,6H,7H,8H,9H,10H-cycloocta[b]pyridin-2-yl]piperazine

Traditional Name

blonanserin

CAS Registry Number

Not Available

SMILES

CCN1CCN(CC1)C1=NC2=C(CCCCCC2)C(=C1)C1=CC=C(F)C=C1

InChI Identifier

InChI=1S/C23H30FN3/c1-2-26-13-15-27(16-14-26)23-17-21(18-9-11-19(24)12-10-18)20-7-5-3-4-6-8-22(20)25-23/h9-12,17H,2-8,13-16H2,1H3

InChI Key

XVGOZDAJGBALKS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridinylpiperazines. Pyridinylpiperazines are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Pyridinylpiperazines

Alternative Parents

Substituents

4-phenylpyridine
Pyridinylpiperazine
N-arylpiperazine
Dialkylarylamine
Aminopyridine
Fluorobenzene
Halobenzene
N-alkylpiperazine
Aryl fluoride
Pyridine
Imidolactam
Benzenoid
Aryl halide
Monocyclic benzene moiety
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Azacycle
Hydrocarbon derivative
Amine
Organohalogen compound
Organofluoride
Organonitrogen compound
Organic nitrogen compound
Organopnictogen 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 (HMDB: HMDB0249290)

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	5.76	ALOGPS
logP	5.67	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	7.97	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	19.37 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	111.05 m³·mol⁻¹	ChemAxon
Polarizability	42.8 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	198.967	30932474
DeepCCS	[M-H]-	196.417	30932474
DeepCCS	[M-2H]-	231.017	30932474
DeepCCS	[M+Na]+	207.003	30932474
AllCCS	[M+H]+	191.3	32859911
AllCCS	[M+H-H2O]+	188.6	32859911
AllCCS	[M+NH4]+	193.9	32859911
AllCCS	[M+Na]+	194.6	32859911
AllCCS	[M-H]-	194.4	32859911
AllCCS	[M+Na-2H]-	194.7	32859911
AllCCS	[M+HCOO]-	195.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Blonanserin	CCN1CCN(CC1)C1=NC2=C(CCCCCC2)C(=C1)C1=CC=C(F)C=C1	3930.7	Standard polar	33892256
Blonanserin	CCN1CCN(CC1)C1=NC2=C(CCCCCC2)C(=C1)C1=CC=C(F)C=C1	2864.5	Standard non polar	33892256
Blonanserin	CCN1CCN(CC1)C1=NC2=C(CCCCCC2)C(=C1)C1=CC=C(F)C=C1	2918.1	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 - Blonanserin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f79-2019000000-c148f372e6911c2a5abd	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Blonanserin 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Blonanserin LC-ESI-qTof , Positive-QTOF	splash10-014j-0089000000-88be7b13b01a432d7bda	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Blonanserin , positive-QTOF	splash10-001j-0961000000-b7df0ccb917e6467df2e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Blonanserin , positive-QTOF	splash10-014j-0089000000-88be7b13b01a432d7bda	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blonanserin 10V, Positive-QTOF	splash10-014i-0009000000-78196275d5b6d2beee9b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blonanserin 20V, Positive-QTOF	splash10-014i-1039000000-ebe70dac664f6bc8213a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blonanserin 40V, Positive-QTOF	splash10-0o9r-6279000000-156c5dfc7fdd25072044	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blonanserin 10V, Negative-QTOF	splash10-014i-0009000000-210b5c02a86e7c0bcc05	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blonanserin 20V, Negative-QTOF	splash10-014i-0119000000-36947327d07c9881e916	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blonanserin 40V, Negative-QTOF	splash10-0006-9163000000-8e828b10d7482e7e3f33	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blonanserin 10V, Positive-QTOF	splash10-014i-0009000000-86c37b14e94fd7f98faa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blonanserin 20V, Positive-QTOF	splash10-014i-0009000000-1bee2b1c204ccf90bfa6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blonanserin 40V, Positive-QTOF	splash10-0002-0094000000-29c60cb504651d867352	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blonanserin 10V, Negative-QTOF	splash10-014i-0009000000-11d60e5ae1246e35acf6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blonanserin 20V, Negative-QTOF	splash10-014i-0009000000-63de5e0a762250e513b4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blonanserin 40V, Negative-QTOF	splash10-0uki-0079000000-76cbca265b2e31d0efdb	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

DB09223

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

111697

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Blonanserin

METLIN ID

Not Available

PubChem Compound

Not Available

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 Blonanserin (HMDB0249290)

MOL for HMDB0249290 (Blonanserin)

3D MOL for HMDB0249290 (Blonanserin)

3D SDF for HMDB0249290 (Blonanserin)

3D-SDF for HMDB0249290 (Blonanserin)

PDB for HMDB0249290 (Blonanserin)

3D PDB for HMDB0249290 (Blonanserin)

SMILES for HMDB0249290 (Blonanserin)

INCHI for HMDB0249290 (Blonanserin)

Structure for HMDB0249290 (Blonanserin)

3D Structure for HMDB0249290 (Blonanserin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra