Jump To Section:

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

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-29 01:05:53 UTC

Update Date

2021-09-26 22:48:54 UTC

HMDB ID

HMDB0242276

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(+/-)-Ibipinabant

Description

(+/-)-Ibipinabant, also known as SLV 319, belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Based on a literature review a significant number of articles have been published on (+/-)-Ibipinabant. This compound has been identified in human blood as reported by (PMID: 31557052 ). (+/-)-ibipinabant is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (+/-)-Ibipinabant 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


  Mrv1652308292103152D          

 32 35  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -5.1768    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  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
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 17 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
M  END

HMDB0242276
     RDKit          3D
(+/-)-Ibipinabant
 52 55  0  0  0  0  0  0  0  0999 V2000
    3.2024   -2.7353    0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9863   -2.0566    1.2003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3142   -1.4445    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7715   -1.4559   -1.0689 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5125   -0.0921   -1.8107 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.5863    1.1001   -1.7210 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8284   -0.3541   -3.2354 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9869    0.3444   -0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9810    1.2311    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1464    1.5801    0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3478    1.0218    0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8456    1.4463    1.2184 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3805    0.1171   -0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1953   -0.2030   -1.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1300   -0.7977    0.6899 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8822   -1.4213    1.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1130   -0.5604    1.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0429   -1.2161    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2932   -1.6516    0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1627   -2.2637   -0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7540   -2.4386   -1.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5124   -2.0123   -1.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6787   -1.4092   -0.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5113    0.6805    0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2239    1.9294    0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5376    2.0174    0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2710    3.1988    0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6037    4.2891    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4744    5.7931    0.0740 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2805    4.2491   -0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6066    3.0432    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2631    0.4904    0.4213 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0438   -3.8346    0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0013   -2.5482    1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5162   -2.4080   -0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6606   -2.3214   -1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0713    1.6969    0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1576    2.2759    1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3112   -0.3322   -0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359   -0.8963   -2.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5555   -1.3366    2.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0496   -2.4746    1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6015   -0.4516    2.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6405   -1.5294    1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1487   -2.6060    0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4154   -2.9185   -2.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2116   -2.1607   -2.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7038   -1.0867   -1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0202    1.1466    1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3079    3.2599    1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7792    5.1216   -0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681    2.9846   -0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  3 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 17 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 24 32  2  0
 14  8  1  0
 32 15  1  0
 23 18  1  0
 31 25  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  9 37  1  0
 10 38  1  0
 13 39  1  0
 14 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 26 49  1  0
 27 50  1  0
 30 51  1  0
 31 52  1  0
M  END


  Mrv1652308292103152D          

 32 35  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -5.1768    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  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
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 17 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242276

> <DATABASE_NAME>
hmdb

> <SMILES>
CN=C(NS(=O)(=O)C1=CC=C(Cl)C=C1)N1CC(C(=N1)C1=CC=C(Cl)C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H20Cl2N4O2S/c1-26-23(28-32(30,31)20-13-11-19(25)12-14-20)29-15-21(16-5-3-2-4-6-16)22(27-29)17-7-9-18(24)10-8-17/h2-14,21H,15H2,1H3,(H,26,28)

> <INCHI_KEY>
AXJQVVLKUYCICH-UHFFFAOYSA-N

> <FORMULA>
C23H20Cl2N4O2S

> <MOLECULAR_WEIGHT>
487.4

> <EXACT_MASS>
486.0684025

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
49.69566076864078

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(4-chlorobenzenesulfonyl)-3-(4-chlorophenyl)-N'-methyl-4-phenyl-4,5-dihydro-1H-pyrazole-1-carboximidamide

> <ALOGPS_LOGP>
4.86

> <JCHEM_LOGP>
5.501968172333333

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.197262698252791

> <JCHEM_PKA_STRONGEST_BASIC>
3.6352881515960003

> <JCHEM_POLAR_SURFACE_AREA>
74.13

> <JCHEM_REFRACTIVITY>
127.64630000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ibipinabant

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242276
     RDKit          3D
(+/-)-Ibipinabant
 52 55  0  0  0  0  0  0  0  0999 V2000
    3.2024   -2.7353    0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9863   -2.0566    1.2003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3142   -1.4445    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7715   -1.4559   -1.0689 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5125   -0.0921   -1.8107 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.5863    1.1001   -1.7210 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8284   -0.3541   -3.2354 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9869    0.3444   -0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9810    1.2311    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1464    1.5801    0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3478    1.0218    0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8456    1.4463    1.2184 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3805    0.1171   -0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1953   -0.2030   -1.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1300   -0.7977    0.6899 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8822   -1.4213    1.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1130   -0.5604    1.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0429   -1.2161    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2932   -1.6516    0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1627   -2.2637   -0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7540   -2.4386   -1.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5124   -2.0123   -1.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6787   -1.4092   -0.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5113    0.6805    0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2239    1.9294    0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5376    2.0174    0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2710    3.1988    0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6037    4.2891    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4744    5.7931    0.0740 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2805    4.2491   -0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6066    3.0432    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2631    0.4904    0.4213 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0438   -3.8346    0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0013   -2.5482    1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5162   -2.4080   -0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6606   -2.3214   -1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0713    1.6969    0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1576    2.2759    1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3112   -0.3322   -0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359   -0.8963   -2.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5555   -1.3366    2.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0496   -2.4746    1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6015   -0.4516    2.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6405   -1.5294    1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1487   -2.6060    0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4154   -2.9185   -2.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2116   -2.1607   -2.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7038   -1.0867   -1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0202    1.1466    1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3079    3.2599    1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7792    5.1216   -0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681    2.9846   -0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  3 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 17 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 24 32  2  0
 14  8  1  0
 32 15  1  0
 23 18  1  0
 31 25  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  9 37  1  0
 10 38  1  0
 13 39  1  0
 14 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 26 49  1  0
 27 50  1  0
 30 51  1  0
 31 52  1  0
M  END

HEADER    PROTEIN                                 29-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-AUG-21         0                                  
HETATM    1  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       0.000  -0.000   0.000  0.00  0.00           N+0
HETATM    5  S   UNK     0       0.000   1.540   0.000  0.00  0.00           S+0
HETATM    6  O   UNK     0      -1.540   1.540   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14 Cl   UNK     0       0.000   7.700   0.000  0.00  0.00          Cl+0
HETATM   15  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       0.088  -3.215   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -0.342  -5.926   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.285  -7.333   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.620  -8.578   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.152  -8.417   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.778  -7.011   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.873  -5.765   0.000  0.00  0.00           C+0
HETATM   26 Cl   UNK     0      -3.057  -9.663   0.000  0.00  0.00          Cl+0
HETATM   27  C   UNK     0       3.009  -5.926   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.540  -5.765   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.446  -7.011   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.819  -8.417   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.288  -8.578   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.382  -7.333   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11                                                            
CONECT   15    3   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   27                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   15                                                       
CONECT   20   18   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23                                                            
CONECT   27   17   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0253326
HETATM    1  C1  UNL     1       2.530   0.995  -2.174  1.00  0.00           C  
HETATM    2  N1  UNL     1       2.575   0.604  -0.792  1.00  0.00           N  
HETATM    3  C2  UNL     1       1.475   0.485  -0.126  1.00  0.00           C  
HETATM    4  N2  UNL     1       1.593   0.089   1.257  1.00  0.00           N  
HETATM    5  S1  UNL     1       2.552  -1.258   1.662  1.00  0.00           S  
HETATM    6  O1  UNL     1       2.072  -2.426   0.811  1.00  0.00           O  
HETATM    7  O2  UNL     1       2.426  -1.669   3.077  1.00  0.00           O  
HETATM    8  C3  UNL     1       4.211  -0.966   1.194  1.00  0.00           C  
HETATM    9  C4  UNL     1       4.676  -1.324  -0.070  1.00  0.00           C  
HETATM   10  C5  UNL     1       5.995  -1.071  -0.388  1.00  0.00           C  
HETATM   11  C6  UNL     1       6.846  -0.483   0.498  1.00  0.00           C  
HETATM   12 CL1  UNL     1       8.538  -0.144   0.126  1.00  0.00          CL  
HETATM   13  C7  UNL     1       6.406  -0.124   1.747  1.00  0.00           C  
HETATM   14  C8  UNL     1       5.087  -0.373   2.075  1.00  0.00           C  
HETATM   15  N3  UNL     1       0.196   0.728  -0.704  1.00  0.00           N  
HETATM   16  C9  UNL     1      -0.317   0.115  -1.903  1.00  0.00           C  
HETATM   17  C10 UNL     1      -1.796   0.088  -1.621  1.00  0.00           C  
HETATM   18  C11 UNL     1      -2.194  -1.122  -0.848  1.00  0.00           C  
HETATM   19  C12 UNL     1      -1.717  -1.381   0.416  1.00  0.00           C  
HETATM   20  C13 UNL     1      -2.085  -2.505   1.128  1.00  0.00           C  
HETATM   21  C14 UNL     1      -2.958  -3.425   0.590  1.00  0.00           C  
HETATM   22  C15 UNL     1      -3.430  -3.158  -0.676  1.00  0.00           C  
HETATM   23  C16 UNL     1      -3.071  -2.042  -1.393  1.00  0.00           C  
HETATM   24  C17 UNL     1      -1.947   1.267  -0.745  1.00  0.00           C  
HETATM   25  C18 UNL     1      -3.236   1.927  -0.511  1.00  0.00           C  
HETATM   26  C19 UNL     1      -3.288   3.024   0.323  1.00  0.00           C  
HETATM   27  C20 UNL     1      -4.499   3.668   0.561  1.00  0.00           C  
HETATM   28  C21 UNL     1      -5.656   3.202  -0.044  1.00  0.00           C  
HETATM   29 CL2  UNL     1      -7.173   4.052   0.287  1.00  0.00          CL  
HETATM   30  C22 UNL     1      -5.615   2.110  -0.876  1.00  0.00           C  
HETATM   31  C23 UNL     1      -4.411   1.487  -1.100  1.00  0.00           C  
HETATM   32  N4  UNL     1      -0.800   1.587  -0.254  1.00  0.00           N  
HETATM   33  H1  UNL     1       3.576   1.282  -2.447  1.00  0.00           H  
HETATM   34  H2  UNL     1       1.918   1.889  -2.355  1.00  0.00           H  
HETATM   35  H3  UNL     1       2.158   0.157  -2.776  1.00  0.00           H  
HETATM   36  H4  UNL     1       1.085   0.644   1.966  1.00  0.00           H  
HETATM   37  H5  UNL     1       4.021  -1.793  -0.795  1.00  0.00           H  
HETATM   38  H6  UNL     1       6.381  -1.343  -1.371  1.00  0.00           H  
HETATM   39  H7  UNL     1       7.042   0.346   2.486  1.00  0.00           H  
HETATM   40  H8  UNL     1       4.683  -0.110   3.049  1.00  0.00           H  
HETATM   41  H9  UNL     1       0.102  -0.900  -2.065  1.00  0.00           H  
HETATM   42  H10 UNL     1      -0.149   0.775  -2.786  1.00  0.00           H  
HETATM   43  H11 UNL     1      -2.397   0.175  -2.556  1.00  0.00           H  
HETATM   44  H12 UNL     1      -1.038  -0.677   0.858  1.00  0.00           H  
HETATM   45  H13 UNL     1      -1.695  -2.696   2.134  1.00  0.00           H  
HETATM   46  H14 UNL     1      -3.262  -4.319   1.133  1.00  0.00           H  
HETATM   47  H15 UNL     1      -4.124  -3.853  -1.149  1.00  0.00           H  
HETATM   48  H16 UNL     1      -3.461  -1.853  -2.397  1.00  0.00           H  
HETATM   49  H17 UNL     1      -2.400   3.416   0.814  1.00  0.00           H  
HETATM   50  H18 UNL     1      -4.578   4.531   1.209  1.00  0.00           H  
HETATM   51  H19 UNL     1      -6.523   1.766  -1.334  1.00  0.00           H  
HETATM   52  H20 UNL     1      -4.325   0.611  -1.756  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    3
CONECT    3    4   15
CONECT    4    5   36
CONECT    5    6    6    7    7
CONECT    5    8
CONECT    8    9    9   14
CONECT    9   10   37
CONECT   10   11   11   38
CONECT   11   12   13
CONECT   13   14   14   39
CONECT   14   40
CONECT   15   16   32
CONECT   16   17   41   42
CONECT   17   18   24   43
CONECT   18   19   19   23
CONECT   19   20   44
CONECT   20   21   21   45
CONECT   21   22   46
CONECT   22   23   23   47
CONECT   23   48
CONECT   24   25   32   32
CONECT   25   26   26   31
CONECT   26   27   49
CONECT   27   28   28   50
CONECT   28   29   30
CONECT   30   31   31   51
CONECT   31   52
END

HMDB0242276
     RDKit          3D
(+/-)-Ibipinabant
 52 55  0  0  0  0  0  0  0  0999 V2000
    3.2024   -2.7353    0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9863   -2.0566    1.2003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3142   -1.4445    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7715   -1.4559   -1.0689 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5125   -0.0921   -1.8107 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.5863    1.1001   -1.7210 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8284   -0.3541   -3.2354 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9869    0.3444   -0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9810    1.2311    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1464    1.5801    0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3478    1.0218    0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8456    1.4463    1.2184 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3805    0.1171   -0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1953   -0.2030   -1.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1300   -0.7977    0.6899 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8822   -1.4213    1.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1130   -0.5604    1.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0429   -1.2161    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2932   -1.6516    0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1627   -2.2637   -0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7540   -2.4386   -1.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5124   -2.0123   -1.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6787   -1.4092   -0.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5113    0.6805    0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2239    1.9294    0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5376    2.0174    0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2710    3.1988    0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6037    4.2891    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4744    5.7931    0.0740 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2805    4.2491   -0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6066    3.0432    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2631    0.4904    0.4213 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0438   -3.8346    0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0013   -2.5482    1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5162   -2.4080   -0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6606   -2.3214   -1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0713    1.6969    0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1576    2.2759    1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3112   -0.3322   -0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359   -0.8963   -2.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5555   -1.3366    2.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0496   -2.4746    1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6015   -0.4516    2.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6405   -1.5294    1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1487   -2.6060    0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4154   -2.9185   -2.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2116   -2.1607   -2.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7038   -1.0867   -1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0202    1.1466    1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3079    3.2599    1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7792    5.1216   -0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681    2.9846   -0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  3 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 17 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 24 32  2  0
 14  8  1  0
 32 15  1  0
 23 18  1  0
 31 25  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  9 37  1  0
 10 38  1  0
 13 39  1  0
 14 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 26 49  1  0
 27 50  1  0
 30 51  1  0
 31 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(4-Chlorobenzenesulphonyl)-3-(4-chlorophenyl)-n'-methyl-4-phenyl-4,5-dihydro-1H-pyrazole-1-carboximidamide	HMDB
3-(4-Chlorophenyl)-N-methyl-n'-((4-chlorophenyl)sulfonyl)-4-phenyl-4,5-dihydro-1H-pyrazole-1-carboxamidine	HMDB
SLV 319	HMDB
SLV-319	HMDB

Chemical Formula

C₂₃H₂₀Cl₂N₄O₂S

Average Molecular Weight

487.4

Monoisotopic Molecular Weight

486.0684025

IUPAC Name

N-(4-chlorobenzenesulfonyl)-3-(4-chlorophenyl)-N'-methyl-4-phenyl-4,5-dihydro-1H-pyrazole-1-carboximidamide

Traditional Name

ibipinabant

CAS Registry Number

Not Available

SMILES

CN=C(NS(=O)(=O)C1=CC=C(Cl)C=C1)N1CC(C(=N1)C1=CC=C(Cl)C=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C23H20Cl2N4O2S/c1-26-23(28-32(30,31)20-13-11-19(25)12-14-20)29-15-21(16-5-3-2-4-6-16)22(27-29)17-7-9-18(24)10-8-17/h2-14,21H,15H2,1H3,(H,26,28)

InChI Key

AXJQVVLKUYCICH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Phenylpyrazole
Benzenesulfonamide
Benzenesulfonyl group
Chlorobenzene
Halobenzene
Aryl halide
Monocyclic benzene moiety
Aryl chloride
Benzenoid
Pyrazoline
Aminosulfonyl compound
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Guanidine
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Azacycle
Organic oxygen compound
Organosulfur compound
Organonitrogen compound
Organochloride
Organohalogen compound
Imine
Organic oxide
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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: HMDB0253326)

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	4.86	ALOGPS
logP	5.5	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	9.2	ChemAxon
pKa (Strongest Basic)	3.64	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	74.13 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	127.65 m³·mol⁻¹	ChemAxon
Polarizability	49.7 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	199.062	30932474
DeepCCS	[M-H]-	196.667	30932474
DeepCCS	[M-2H]-	229.55	30932474
DeepCCS	[M+Na]+	204.975	30932474
AllCCS	[M+H]+	211.2	32859911
AllCCS	[M+H-H2O]+	209.0	32859911
AllCCS	[M+NH4]+	213.3	32859911
AllCCS	[M+Na]+	213.8	32859911
AllCCS	[M-H]-	198.7	32859911
AllCCS	[M+Na-2H]-	198.6	32859911
AllCCS	[M+HCOO]-	198.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	16.4454 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.63 minutes	32390414

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(+/-)-Ibipinabant,1TMS,isomer #1	CN=C(N1CC(C2=CC=CC=C2)C(C2=CC=C(Cl)C=C2)=N1)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(Cl)C=C1	3886.0	Semi standard non polar	33892256
(+/-)-Ibipinabant,1TMS,isomer #1	CN=C(N1CC(C2=CC=CC=C2)C(C2=CC=C(Cl)C=C2)=N1)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(Cl)C=C1	3799.9	Standard non polar	33892256
(+/-)-Ibipinabant,1TMS,isomer #1	CN=C(N1CC(C2=CC=CC=C2)C(C2=CC=C(Cl)C=C2)=N1)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(Cl)C=C1	5682.0	Standard polar	33892256
(+/-)-Ibipinabant,1TBDMS,isomer #1	CN=C(N1CC(C2=CC=CC=C2)C(C2=CC=C(Cl)C=C2)=N1)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(Cl)C=C1	4023.8	Semi standard non polar	33892256
(+/-)-Ibipinabant,1TBDMS,isomer #1	CN=C(N1CC(C2=CC=CC=C2)C(C2=CC=C(Cl)C=C2)=N1)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(Cl)C=C1	4041.8	Standard non polar	33892256
(+/-)-Ibipinabant,1TBDMS,isomer #1	CN=C(N1CC(C2=CC=CC=C2)C(C2=CC=C(Cl)C=C2)=N1)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(Cl)C=C1	5623.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (+/-)-Ibipinabant GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gvo-8973400000-d268b7bfffa62f5d7db2	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+/-)-Ibipinabant GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+/-)-Ibipinabant 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 - (+/-)-Ibipinabant 10V, Positive-QTOF	splash10-000i-0000900000-158b68c90291bce3f12a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-Ibipinabant 20V, Positive-QTOF	splash10-0a4i-0090300000-491bc292fab09a936409	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-Ibipinabant 40V, Positive-QTOF	splash10-0ab9-1970000000-cd28597680ae8d3a546e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-Ibipinabant 10V, Negative-QTOF	splash10-0a4r-0090600000-ee76379fc393af5f5d52	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-Ibipinabant 20V, Negative-QTOF	splash10-0a4i-0090000000-1a2d8c8254c057cc24e9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-Ibipinabant 40V, Negative-QTOF	splash10-001i-9480000000-c53c2280cd8caecd6bd6	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

9354357

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11179267

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 (+/-)-Ibipinabant (HMDB0242276)

MOL for HMDB0242276 ((+/-)-Ibipinabant)

3D MOL for HMDB0242276 ((+/-)-Ibipinabant)

3D SDF for HMDB0242276 ((+/-)-Ibipinabant)

3D-SDF for HMDB0242276 ((+/-)-Ibipinabant)

PDB for HMDB0242276 ((+/-)-Ibipinabant)

3D PDB for HMDB0242276 ((+/-)-Ibipinabant)

SMILES for HMDB0242276 ((+/-)-Ibipinabant)

INCHI for HMDB0242276 ((+/-)-Ibipinabant)

Structure for HMDB0242276 ((+/-)-Ibipinabant)

3D Structure for HMDB0242276 ((+/-)-Ibipinabant)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra