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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:16:37 UTC

Update Date

2021-09-26 23:06:52 UTC

HMDB ID

HMDB0253573

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ipsapirone

Description

2-{4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl}-2,3-dihydro-1λ⁶,2-benzothiazole-1,1,3-trione belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group. 2-{4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl}-2,3-dihydro-1λ⁶,2-benzothiazole-1,1,3-trione is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Ipsapirone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ipsapirone 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


  Mrv1572004221604532D          

 28 31  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7712    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3587    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3587    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337    2.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337    3.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    2.9519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    2.9519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    2.9991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5314    2.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  6  2  0  0  0  0
 17  7  2  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 20  8  1  0  0  0  0
 20 19  2  0  0  0  0
 21  9  2  0  0  0  0
 21 19  1  0  0  0  0
 22 10  1  0  0  0  0
 22 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 23 15  1  0  0  0  0
 23 19  1  0  0  0  0
 24 11  1  0  0  0  0
 24 18  1  0  0  0  0
 25 18  2  0  0  0  0
 28 17  1  0  0  0  0
 28 24  1  0  0  0  0
 28 26  2  0  0  0  0
 28 27  2  0  0  0  0
M  END

HMDB0253573
     RDKit          3D
Ipsapirone
 51 54  0  0  0  0  0  0  0  0999 V2000
   -3.9940    1.1167   -2.1448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1857    0.6069   -0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4617    0.2752   -0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7357    0.4243   -1.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8757    0.0640   -0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8233   -0.4751    0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6149   -0.6484    1.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4677   -0.2646    0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7648   -0.3365    1.2794 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.5131    0.5122    2.4809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3763   -1.7637    1.4849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0880    0.3344   -0.1519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6656    0.5144   -0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320    1.7842    0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3459    1.9047   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070    0.9086    0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709   -0.4578    0.2941 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9571   -1.2315    1.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264   -1.8347    0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7191   -0.8825   -0.4594 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0952   -0.5407   -0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8987   -1.1122    0.4517 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2099   -0.8308    0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7561    0.0537   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8880    0.6150   -1.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5774    0.3295   -1.3647 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8362   -0.2601   -1.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296   -0.7216   -1.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8426    0.8479   -2.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8432    0.2085   -0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7395   -0.7560    1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5068   -1.0642    2.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4578    0.4293   -1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1883   -0.3379    0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959    1.8709    1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5713    2.6966   -0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5666    2.0110   -1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6730    2.9198    0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9721    0.9698    1.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    1.2621    0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136   -0.6283    2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938   -2.0883    1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9058   -2.0388    1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -2.7852   -0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8668   -1.2910    1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8181    0.3067   -0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3264    1.3197   -2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -0.7006   -2.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9381    0.8188   -1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754   -1.8132   -1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7701   -0.2409   -1.8007 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  2  0
  9 11  2  0
  9 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  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 20 27  1  0
 27 28  1  0
 12  2  1  0
 28 17  1  0
  8  3  1  0
 26 21  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 27 48  1  0
 27 49  1  0
 28 50  1  0
 28 51  1  0
M  END


  Mrv1572004221604532D          

 28 31  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7712    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3587    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3587    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337    2.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337    3.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    2.9519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    2.9519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    2.9991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5314    2.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  6  2  0  0  0  0
 17  7  2  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 20  8  1  0  0  0  0
 20 19  2  0  0  0  0
 21  9  2  0  0  0  0
 21 19  1  0  0  0  0
 22 10  1  0  0  0  0
 22 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 23 15  1  0  0  0  0
 23 19  1  0  0  0  0
 24 11  1  0  0  0  0
 24 18  1  0  0  0  0
 25 18  2  0  0  0  0
 28 17  1  0  0  0  0
 28 24  1  0  0  0  0
 28 26  2  0  0  0  0
 28 27  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253573

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1N(CCCCN2CCN(CC2)C2=NC=CC=N2)S(=O)(=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H23N5O3S/c25-18-16-6-1-2-7-17(16)28(26,27)24(18)11-4-3-10-22-12-14-23(15-13-22)19-20-8-5-9-21-19/h1-2,5-9H,3-4,10-15H2

> <INCHI_KEY>
TZJUVVIWVWFLCD-UHFFFAOYSA-N

> <FORMULA>
C19H23N5O3S

> <MOLECULAR_WEIGHT>
401.49

> <EXACT_MASS>
401.152160795

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
42.47773157921918

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl}-2,3-dihydro-1λ⁶,2-benzothiazole-1,1,3-trione

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
1.7619719616666658

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.136508867679922

> <JCHEM_POLAR_SURFACE_AREA>
86.71000000000001

> <JCHEM_REFRACTIVITY>
107.97899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ipsapirone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253573
     RDKit          3D
Ipsapirone
 51 54  0  0  0  0  0  0  0  0999 V2000
   -3.9940    1.1167   -2.1448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1857    0.6069   -0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4617    0.2752   -0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7357    0.4243   -1.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8757    0.0640   -0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8233   -0.4751    0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6149   -0.6484    1.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4677   -0.2646    0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7648   -0.3365    1.2794 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.5131    0.5122    2.4809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3763   -1.7637    1.4849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0880    0.3344   -0.1519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6656    0.5144   -0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320    1.7842    0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3459    1.9047   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070    0.9086    0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709   -0.4578    0.2941 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9571   -1.2315    1.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264   -1.8347    0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7191   -0.8825   -0.4594 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0952   -0.5407   -0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8987   -1.1122    0.4517 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2099   -0.8308    0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7561    0.0537   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8880    0.6150   -1.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5774    0.3295   -1.3647 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8362   -0.2601   -1.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296   -0.7216   -1.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8426    0.8479   -2.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8432    0.2085   -0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7395   -0.7560    1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5068   -1.0642    2.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4578    0.4293   -1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1883   -0.3379    0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959    1.8709    1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5713    2.6966   -0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5666    2.0110   -1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6730    2.9198    0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9721    0.9698    1.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    1.2621    0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136   -0.6283    2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938   -2.0883    1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9058   -2.0388    1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -2.7852   -0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8668   -1.2910    1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8181    0.3067   -0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3264    1.3197   -2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -0.7006   -2.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9381    0.8188   -1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754   -1.8132   -1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7701   -0.2409   -1.8007 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  2  0
  9 11  2  0
  9 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  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 20 27  1  0
 27 28  1  0
 12  2  1  0
 28 17  1  0
  8  3  1  0
 26 21  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 27 48  1  0
 27 49  1  0
 28 50  1  0
 28 51  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.630   4.177   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.090   4.177   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.640   5.510   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -11.870   4.177   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -11.870   6.844   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.400   5.510   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.710   6.844   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.710   4.177   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.250   6.844   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.250   4.177   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.560   5.510   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0     -10.330   4.177   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0     -10.330   6.844   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      -4.940   5.510   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      -8.020   5.510   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       1.220   2.843   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0       1.650   0.132   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.430   5.598   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.992   5.131   0.000  0.00  0.00           O+0
HETATM   28  S   UNK     0       2.126   4.089   0.000  0.00  0.00           S+0
CONECT    1    2    6                                                       
CONECT    2    1    7                                                       
CONECT    3    4   10                                                       
CONECT    4    3   11                                                       
CONECT    5    8    9                                                       
CONECT    6    1   16                                                       
CONECT    7    2   17                                                       
CONECT    8    5   20                                                       
CONECT    9    5   21                                                       
CONECT   10    3   22                                                       
CONECT   11    4   24                                                       
CONECT   12   14   22                                                       
CONECT   13   15   22                                                       
CONECT   14   12   23                                                       
CONECT   15   13   23                                                       
CONECT   16    6   17   18                                                  
CONECT   17    7   16   28                                                  
CONECT   18   16   24   25                                                  
CONECT   19   20   21   23                                                  
CONECT   20    8   19                                                       
CONECT   21    9   19                                                       
CONECT   22   10   12   13                                                  
CONECT   23   14   15   19                                                  
CONECT   24   11   18   28                                                  
CONECT   25   18                                                            
CONECT   26   28                                                            
CONECT   27   28                                                            
CONECT   28   17   24   26   27                                             
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0253573
HETATM    1  O1  UNL     1      -3.994   1.117  -2.145  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.186   0.607  -0.991  1.00  0.00           C  
HETATM    3  C2  UNL     1      -5.462   0.275  -0.454  1.00  0.00           C  
HETATM    4  C3  UNL     1      -6.736   0.424  -1.035  1.00  0.00           C  
HETATM    5  C4  UNL     1      -7.876   0.064  -0.404  1.00  0.00           C  
HETATM    6  C5  UNL     1      -7.823  -0.475   0.863  1.00  0.00           C  
HETATM    7  C6  UNL     1      -6.615  -0.648   1.489  1.00  0.00           C  
HETATM    8  C7  UNL     1      -5.468  -0.265   0.804  1.00  0.00           C  
HETATM    9  S1  UNL     1      -3.765  -0.337   1.279  1.00  0.00           S  
HETATM   10  O2  UNL     1      -3.513   0.512   2.481  1.00  0.00           O  
HETATM   11  O3  UNL     1      -3.376  -1.764   1.485  1.00  0.00           O  
HETATM   12  N1  UNL     1      -3.088   0.334  -0.152  1.00  0.00           N  
HETATM   13  C8  UNL     1      -1.666   0.514  -0.303  1.00  0.00           C  
HETATM   14  C9  UNL     1      -1.132   1.784   0.192  1.00  0.00           C  
HETATM   15  C10 UNL     1       0.346   1.905  -0.010  1.00  0.00           C  
HETATM   16  C11 UNL     1       1.207   0.909   0.657  1.00  0.00           C  
HETATM   17  N2  UNL     1       1.071  -0.458   0.294  1.00  0.00           N  
HETATM   18  C12 UNL     1       1.957  -1.231   1.148  1.00  0.00           C  
HETATM   19  C13 UNL     1       3.126  -1.835   0.455  1.00  0.00           C  
HETATM   20  N3  UNL     1       3.719  -0.882  -0.459  1.00  0.00           N  
HETATM   21  C14 UNL     1       5.095  -0.541  -0.465  1.00  0.00           C  
HETATM   22  N4  UNL     1       5.899  -1.112   0.452  1.00  0.00           N  
HETATM   23  C15 UNL     1       7.210  -0.831   0.496  1.00  0.00           C  
HETATM   24  C16 UNL     1       7.756   0.054  -0.402  1.00  0.00           C  
HETATM   25  C17 UNL     1       6.888   0.615  -1.325  1.00  0.00           C  
HETATM   26  N5  UNL     1       5.577   0.329  -1.365  1.00  0.00           N  
HETATM   27  C18 UNL     1       2.836  -0.260  -1.408  1.00  0.00           C  
HETATM   28  C19 UNL     1       1.430  -0.722  -1.087  1.00  0.00           C  
HETATM   29  H1  UNL     1      -6.843   0.848  -2.042  1.00  0.00           H  
HETATM   30  H2  UNL     1      -8.843   0.208  -0.918  1.00  0.00           H  
HETATM   31  H3  UNL     1      -8.739  -0.756   1.351  1.00  0.00           H  
HETATM   32  H4  UNL     1      -6.507  -1.064   2.478  1.00  0.00           H  
HETATM   33  H5  UNL     1      -1.458   0.429  -1.408  1.00  0.00           H  
HETATM   34  H6  UNL     1      -1.188  -0.338   0.209  1.00  0.00           H  
HETATM   35  H7  UNL     1      -1.396   1.871   1.279  1.00  0.00           H  
HETATM   36  H8  UNL     1      -1.571   2.697  -0.271  1.00  0.00           H  
HETATM   37  H9  UNL     1       0.567   2.011  -1.105  1.00  0.00           H  
HETATM   38  H10 UNL     1       0.673   2.920   0.393  1.00  0.00           H  
HETATM   39  H11 UNL     1       0.972   0.970   1.765  1.00  0.00           H  
HETATM   40  H12 UNL     1       2.261   1.262   0.566  1.00  0.00           H  
HETATM   41  H13 UNL     1       2.314  -0.628   2.008  1.00  0.00           H  
HETATM   42  H14 UNL     1       1.394  -2.088   1.625  1.00  0.00           H  
HETATM   43  H15 UNL     1       3.906  -2.039   1.246  1.00  0.00           H  
HETATM   44  H16 UNL     1       2.857  -2.785  -0.048  1.00  0.00           H  
HETATM   45  H17 UNL     1       7.867  -1.291   1.237  1.00  0.00           H  
HETATM   46  H18 UNL     1       8.818   0.307  -0.397  1.00  0.00           H  
HETATM   47  H19 UNL     1       7.326   1.320  -2.041  1.00  0.00           H  
HETATM   48  H20 UNL     1       3.088  -0.701  -2.412  1.00  0.00           H  
HETATM   49  H21 UNL     1       2.938   0.819  -1.492  1.00  0.00           H  
HETATM   50  H22 UNL     1       1.375  -1.813  -1.235  1.00  0.00           H  
HETATM   51  H23 UNL     1       0.770  -0.241  -1.801  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4    8
CONECT    4    5   29
CONECT    5    6    6   30
CONECT    6    7   31
CONECT    7    8    8   32
CONECT    8    9
CONECT    9   10   10   11   11
CONECT    9   12
CONECT   12   13
CONECT   13   14   33   34
CONECT   14   15   35   36
CONECT   15   16   37   38
CONECT   16   17   39   40
CONECT   17   18   28
CONECT   18   19   41   42
CONECT   19   20   43   44
CONECT   20   21   27
CONECT   21   22   22   26
CONECT   22   23
CONECT   23   24   24   45
CONECT   24   25   46
CONECT   25   26   26   47
CONECT   27   28   48   49
CONECT   28   50   51
END

HMDB0253573
     RDKit          3D
Ipsapirone
 51 54  0  0  0  0  0  0  0  0999 V2000
   -3.9940    1.1167   -2.1448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1857    0.6069   -0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4617    0.2752   -0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7357    0.4243   -1.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8757    0.0640   -0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8233   -0.4751    0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6149   -0.6484    1.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4677   -0.2646    0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7648   -0.3365    1.2794 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.5131    0.5122    2.4809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3763   -1.7637    1.4849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0880    0.3344   -0.1519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6656    0.5144   -0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320    1.7842    0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3459    1.9047   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070    0.9086    0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709   -0.4578    0.2941 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9571   -1.2315    1.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264   -1.8347    0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7191   -0.8825   -0.4594 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0952   -0.5407   -0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8987   -1.1122    0.4517 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2099   -0.8308    0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7561    0.0537   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8880    0.6150   -1.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5774    0.3295   -1.3647 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8362   -0.2601   -1.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296   -0.7216   -1.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8426    0.8479   -2.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8432    0.2085   -0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7395   -0.7560    1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5068   -1.0642    2.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4578    0.4293   -1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1883   -0.3379    0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959    1.8709    1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5713    2.6966   -0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5666    2.0110   -1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6730    2.9198    0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9721    0.9698    1.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    1.2621    0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136   -0.6283    2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938   -2.0883    1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9058   -2.0388    1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -2.7852   -0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8668   -1.2910    1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8181    0.3067   -0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3264    1.3197   -2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -0.7006   -2.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9381    0.8188   -1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754   -1.8132   -1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7701   -0.2409   -1.8007 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  2  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
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 12  2  1  0
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  8  3  1  0
 26 21  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
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 28 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
TVX Q 7821	MeSH
Ipsapirone	MeSH
Isapirone	MeSH
2-(4-(4-(2-Pyrimidinyl)-1-piperzinyl)butyl)-1,2-benzisothiazol-3-(2H)-one-1,1-dioxide HCL	MeSH
TVX-Q-7821	MeSH

Chemical Formula

C₁₉H₂₃N₅O₃S

Average Molecular Weight

401.49

Monoisotopic Molecular Weight

401.152160795

IUPAC Name

2-{4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl}-2,3-dihydro-1λ⁶,2-benzothiazole-1,1,3-trione

Traditional Name

ipsapirone

CAS Registry Number

Not Available

SMILES

O=C1N(CCCCN2CCN(CC2)C2=NC=CC=N2)S(=O)(=O)C2=CC=CC=C12

InChI Identifier

InChI=1S/C19H23N5O3S/c25-18-16-6-1-2-7-17(16)28(26,27)24(18)11-4-3-10-22-12-14-23(15-13-22)19-20-8-5-9-21-19/h1-2,5-9H,3-4,10-15H2

InChI Key

TZJUVVIWVWFLCD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

N-arylpiperazines

Alternative Parents

Substituents

N-arylpiperazine
1,2-benzothiazole
Dialkylarylamine
Aminopyrimidine
N-alkylpiperazine
Pyrimidine
Benzenoid
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Heteroaromatic compound
Amino acid or derivatives
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid derivative
Azacycle
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Amine
Organic nitrogen 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	0.91	ALOGPS
logP	1.76	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Basic)	7.14	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	86.71 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	107.98 m³·mol⁻¹	ChemAxon
Polarizability	42.48 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-2H]-	226.145	30932474
DeepCCS	[M+Na]+	202.436	30932474
AllCCS	[M+H]+	192.2	32859911
AllCCS	[M+H-H2O]+	189.8	32859911
AllCCS	[M+NH4]+	194.5	32859911
AllCCS	[M+Na]+	195.1	32859911
AllCCS	[M-H]-	186.9	32859911
AllCCS	[M+Na-2H]-	187.1	32859911
AllCCS	[M+HCOO]-	187.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ipsapirone	O=C1N(CCCCN2CCN(CC2)C2=NC=CC=N2)S(=O)(=O)C2=CC=CC=C12	4572.6	Standard polar	33892256
Ipsapirone	O=C1N(CCCCN2CCN(CC2)C2=NC=CC=N2)S(=O)(=O)C2=CC=CC=C12	3589.0	Standard non polar	33892256
Ipsapirone	O=C1N(CCCCN2CCN(CC2)C2=NC=CC=N2)S(=O)(=O)C2=CC=CC=C12	3410.9	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 - Ipsapirone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0v00-3950000000-2693c73b87901420a866	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ipsapirone 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 - Ipsapirone 10V, Positive-QTOF	splash10-0udi-0150900000-04c446e2d337d68abddb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipsapirone 20V, Positive-QTOF	splash10-0006-1920000000-e71a3f5155f2680a6900	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipsapirone 40V, Positive-QTOF	splash10-0a4i-4900000000-ee74d021dbddc5153325	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipsapirone 10V, Negative-QTOF	splash10-0udi-0000900000-9a8414d96caae77d48b9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipsapirone 20V, Negative-QTOF	splash10-0uea-0529500000-c4a6cb14a015d8a27273	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipsapirone 40V, Negative-QTOF	splash10-01po-6900000000-1bf02afaa927d7afd161	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipsapirone 10V, Positive-QTOF	splash10-0udi-0000900000-c184c60456f56800ee48	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipsapirone 20V, Positive-QTOF	splash10-0udi-0022900000-81b64c7dc14e8ea5617b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipsapirone 40V, Positive-QTOF	splash10-00c0-1971000000-4c7519e5b0c0a7533ade	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipsapirone 10V, Negative-QTOF	splash10-0udi-0000900000-589f1beda2850cca8a93	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipsapirone 20V, Negative-QTOF	splash10-000i-1009200000-20d4182b9dba1d41d730	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipsapirone 40V, Negative-QTOF	splash10-08mi-7917000000-6885f47d78e1d7923f46	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56971

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 Ipsapirone (HMDB0253573)

MOL for HMDB0253573 (Ipsapirone)

3D MOL for HMDB0253573 (Ipsapirone)

3D SDF for HMDB0253573 (Ipsapirone)

3D-SDF for HMDB0253573 (Ipsapirone)

PDB for HMDB0253573 (Ipsapirone)

3D PDB for HMDB0253573 (Ipsapirone)

SMILES for HMDB0253573 (Ipsapirone)

INCHI for HMDB0253573 (Ipsapirone)

Structure for HMDB0253573 (Ipsapirone)

3D Structure for HMDB0253573 (Ipsapirone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra