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

2021-09-10 23:29:46 UTC

Update Date

2021-09-26 22:55:35 UTC

HMDB ID

HMDB0246478

Secondary Accession Numbers

None

Metabolite Identification

Common Name

[(3S)-1-Azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-(4-iodophenyl)-2-phenylacetate

Description

[(3S)-1-Azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-(4-iodophenyl)-2-phenylacetate, also known as 3-quinuclidinyl-4-iodobenzilate, 123i-labeled or 1-AHIP, belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review very few articles have been published on [(3S)-1-Azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-(4-iodophenyl)-2-phenylacetate. This compound has been identified in human blood as reported by (PMID: 31557052 ). [(3s)-1-azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-(4-iodophenyl)-2-phenylacetate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically [(3S)-1-Azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-(4-iodophenyl)-2-phenylacetate 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


  Mrv1652309112101302D          

 26 29  0  0  0  0            999 V2000
    1.0030    0.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0030    0.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1405    1.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4260    1.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4260    0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1405   -0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8549    0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8549    1.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5694   -0.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2839    0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2839    1.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9983   -0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5858   -0.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9983   -1.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5858   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7608   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483   -1.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7608   -0.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7128   -0.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4273   -0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1418   -0.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1418   -1.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4273   -1.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7128   -1.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8562   -1.8166    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.4108    0.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END

HMDB0246478
     RDKit          3D
[(3S)-1-Azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-(4-iodophenyl)-2-phenylacetate
 48 51  0  0  0  0  0  0  0  0999 V2000
    0.2270    0.0614   -2.6118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200    0.0641   -1.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5628   -0.1575   -0.4268 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308   -0.3695   -0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156   -1.7071   -0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7389   -1.5580    0.4399 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6276   -0.7854   -0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1351    0.6363   -0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7771    0.7221    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0731    0.4457    1.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5634   -0.9520    1.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7502    0.2823   -1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3571    0.5255   -2.5100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4235   -0.9493   -0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7830   -0.9323   -0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3972   -2.0638   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6890   -3.2255    0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3428   -3.2011   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7097   -2.0720   -0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0314    1.4394   -0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091    2.5660   -0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9764    3.6502   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5526    3.6264    1.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9741    5.2967    2.5259 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8823    2.5264    1.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6297    1.4585    0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1338   -0.3175   -1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4850   -2.4388   -0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7796   -2.2006    0.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8362   -1.3176   -1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5820   -0.6810    0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9374    0.8090   -1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7840    1.3942   -0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    1.7174    0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434    0.7521    2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9269    1.1314    1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5060   -1.0073    2.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8310   -1.5841    2.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342    0.6447   -2.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3754   -0.0289   -0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4622   -2.0685    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1495   -4.1204    0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7447   -4.0831    0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283   -2.1267   -0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0404    2.5935   -1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5069    4.5013   -0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5580    2.5150    2.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0975    0.5885    1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  2 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
  9  4  1  0
 19 14  1  0
 26 20  1  0
 11  6  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 13 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 21 45  1  0
 22 46  1  0
 25 47  1  0
 26 48  1  0
M  END


  Mrv1652309112101302D          

 26 29  0  0  0  0            999 V2000
    1.0030    0.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0030    0.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1405    1.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4260    1.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4260    0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1405   -0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8549    0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8549    1.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5694   -0.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2839    0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2839    1.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9983   -0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5858   -0.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9983   -1.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5858   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7608   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483   -1.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7608   -0.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7128   -0.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4273   -0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1418   -0.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1418   -1.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4273   -1.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7128   -1.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8562   -1.8166    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.4108    0.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246478

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(C(=O)OC1CN2CCC1CC2)(C1=CC=CC=C1)C1=CC=C(I)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22INO3/c22-18-8-6-17(7-9-18)21(25,16-4-2-1-3-5-16)20(24)26-19-14-23-12-10-15(19)11-13-23/h1-9,15,19,25H,10-14H2

> <INCHI_KEY>
MHBGDNWDRYOZPX-UHFFFAOYSA-N

> <FORMULA>
C21H22INO3

> <MOLECULAR_WEIGHT>
463.315

> <EXACT_MASS>
463.06444

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
42.17605425540226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-(4-iodophenyl)-2-phenylacetate

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
4.008034624666666

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.02902166079542

> <JCHEM_PKA_STRONGEST_BASIC>
8.759348244115317

> <JCHEM_POLAR_SURFACE_AREA>
49.769999999999996

> <JCHEM_REFRACTIVITY>
109.58400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-azabicyclo[2.2.2]octan-3-yl hydroxy(4-iodophenyl)phenylacetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246478
     RDKit          3D
[(3S)-1-Azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-(4-iodophenyl)-2-phenylacetate
 48 51  0  0  0  0  0  0  0  0999 V2000
    0.2270    0.0614   -2.6118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200    0.0641   -1.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5628   -0.1575   -0.4268 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308   -0.3695   -0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156   -1.7071   -0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7389   -1.5580    0.4399 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6276   -0.7854   -0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1351    0.6363   -0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7771    0.7221    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0731    0.4457    1.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5634   -0.9520    1.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7502    0.2823   -1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3571    0.5255   -2.5100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4235   -0.9493   -0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7830   -0.9323   -0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3972   -2.0638   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6890   -3.2255    0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3428   -3.2011   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7097   -2.0720   -0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0314    1.4394   -0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091    2.5660   -0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9764    3.6502   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5526    3.6264    1.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9741    5.2967    2.5259 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8823    2.5264    1.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6297    1.4585    0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1338   -0.3175   -1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4850   -2.4388   -0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7796   -2.2006    0.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8362   -1.3176   -1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5820   -0.6810    0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9374    0.8090   -1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7840    1.3942   -0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    1.7174    0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434    0.7521    2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9269    1.1314    1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5060   -1.0073    2.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8310   -1.5841    2.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342    0.6447   -2.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3754   -0.0289   -0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4622   -2.0685    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1495   -4.1204    0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7447   -4.0831    0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283   -2.1267   -0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0404    2.5935   -1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5069    4.5013   -0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5580    2.5150    2.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0975    0.5885    1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  2 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
  9  4  1  0
 19 14  1  0
 26 20  1  0
 11  6  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 13 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 21 45  1  0
 22 46  1  0
 25 47  1  0
 26 48  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.872   0.716   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.872   1.742   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.129   2.769   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       0.795   1.999   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.795   0.459   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.129  -0.311   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.463   0.459   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.463   1.999   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.796  -0.311   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.130   0.459   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.130   1.999   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.464  -0.311   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.694  -1.645   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.464  -2.978   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.694  -4.312   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.154  -4.312   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.384  -2.978   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.154  -1.645   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.797  -1.081   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.131  -0.311   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.465  -1.081   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.465  -2.621   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.131  -3.391   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.797  -2.621   0.000  0.00  0.00           C+0
HETATM   25  I   UNK     0      12.798  -3.391   0.000  0.00  0.00           I+0
HETATM   26  O   UNK     0       8.234   1.023   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   19   26                                             
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   12   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   22                                                            
CONECT   26   12                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0246478
HETATM    1  O1  UNL     1       0.227   0.061  -2.612  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.320   0.064  -1.468  1.00  0.00           C  
HETATM    3  O2  UNL     1       0.563  -0.157  -0.427  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.931  -0.369  -0.549  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.416  -1.707  -0.112  1.00  0.00           C  
HETATM    6  N1  UNL     1       3.739  -1.558   0.440  1.00  0.00           N  
HETATM    7  C4  UNL     1       4.628  -0.785  -0.372  1.00  0.00           C  
HETATM    8  C5  UNL     1       4.135   0.636  -0.613  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.777   0.722   0.062  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.073   0.446   1.538  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.563  -0.952   1.765  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.750   0.282  -1.268  1.00  0.00           C  
HETATM   13  O3  UNL     1      -2.357   0.525  -2.510  1.00  0.00           O  
HETATM   14  C10 UNL     1      -2.423  -0.949  -0.749  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.783  -0.932  -0.552  1.00  0.00           C  
HETATM   16  C12 UNL     1      -4.397  -2.064  -0.080  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.689  -3.225   0.205  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.343  -3.201  -0.004  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.710  -2.072  -0.478  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.031   1.439  -0.393  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.709   2.566  -0.842  1.00  0.00           C  
HETATM   22  C18 UNL     1      -2.976   3.650  -0.029  1.00  0.00           C  
HETATM   23  C19 UNL     1      -2.553   3.626   1.304  1.00  0.00           C  
HETATM   24  I1  UNL     1      -2.974   5.297   2.526  1.00  0.00           I  
HETATM   25  C20 UNL     1      -1.882   2.526   1.771  1.00  0.00           C  
HETATM   26  C21 UNL     1      -1.630   1.459   0.935  1.00  0.00           C  
HETATM   27  H1  UNL     1       2.134  -0.318  -1.661  1.00  0.00           H  
HETATM   28  H2  UNL     1       2.485  -2.439  -0.963  1.00  0.00           H  
HETATM   29  H3  UNL     1       1.780  -2.201   0.649  1.00  0.00           H  
HETATM   30  H4  UNL     1       4.836  -1.318  -1.297  1.00  0.00           H  
HETATM   31  H5  UNL     1       5.582  -0.681   0.192  1.00  0.00           H  
HETATM   32  H6  UNL     1       3.937   0.809  -1.708  1.00  0.00           H  
HETATM   33  H7  UNL     1       4.784   1.394  -0.175  1.00  0.00           H  
HETATM   34  H8  UNL     1       2.328   1.717   0.008  1.00  0.00           H  
HETATM   35  H9  UNL     1       2.243   0.752   2.187  1.00  0.00           H  
HETATM   36  H10 UNL     1       3.927   1.131   1.790  1.00  0.00           H  
HETATM   37  H11 UNL     1       4.506  -1.007   2.344  1.00  0.00           H  
HETATM   38  H12 UNL     1       2.831  -1.584   2.294  1.00  0.00           H  
HETATM   39  H13 UNL     1      -3.334   0.645  -2.431  1.00  0.00           H  
HETATM   40  H14 UNL     1      -4.375  -0.029  -0.767  1.00  0.00           H  
HETATM   41  H15 UNL     1      -5.462  -2.069   0.081  1.00  0.00           H  
HETATM   42  H16 UNL     1      -4.150  -4.120   0.575  1.00  0.00           H  
HETATM   43  H17 UNL     1      -1.745  -4.083   0.203  1.00  0.00           H  
HETATM   44  H18 UNL     1      -0.628  -2.127  -0.624  1.00  0.00           H  
HETATM   45  H19 UNL     1      -3.040   2.593  -1.872  1.00  0.00           H  
HETATM   46  H20 UNL     1      -3.507   4.501  -0.428  1.00  0.00           H  
HETATM   47  H21 UNL     1      -1.558   2.515   2.802  1.00  0.00           H  
HETATM   48  H22 UNL     1      -1.098   0.588   1.312  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4
CONECT    4    5    9   27
CONECT    5    6   28   29
CONECT    6    7   11
CONECT    7    8   30   31
CONECT    8    9   32   33
CONECT    9   10   34
CONECT   10   11   35   36
CONECT   11   37   38
CONECT   12   13   14   20
CONECT   13   39
CONECT   14   15   15   19
CONECT   15   16   40
CONECT   16   17   17   41
CONECT   17   18   42
CONECT   18   19   19   43
CONECT   19   44
CONECT   20   21   21   26
CONECT   21   22   45
CONECT   22   23   23   46
CONECT   23   24   25
CONECT   25   26   26   47
CONECT   26   48
END

HMDB0246478
     RDKit          3D
[(3S)-1-Azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-(4-iodophenyl)-2-phenylacetate
 48 51  0  0  0  0  0  0  0  0999 V2000
    0.2270    0.0614   -2.6118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200    0.0641   -1.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5628   -0.1575   -0.4268 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308   -0.3695   -0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156   -1.7071   -0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7389   -1.5580    0.4399 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6276   -0.7854   -0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1351    0.6363   -0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7771    0.7221    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0731    0.4457    1.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5634   -0.9520    1.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7502    0.2823   -1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3571    0.5255   -2.5100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4235   -0.9493   -0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7830   -0.9323   -0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3972   -2.0638   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6890   -3.2255    0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3428   -3.2011   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7097   -2.0720   -0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0314    1.4394   -0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091    2.5660   -0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9764    3.6502   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5526    3.6264    1.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9741    5.2967    2.5259 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8823    2.5264    1.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6297    1.4585    0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1338   -0.3175   -1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4850   -2.4388   -0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7796   -2.2006    0.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8362   -1.3176   -1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5820   -0.6810    0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9374    0.8090   -1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7840    1.3942   -0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    1.7174    0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434    0.7521    2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9269    1.1314    1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5060   -1.0073    2.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8310   -1.5841    2.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342    0.6447   -2.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3754   -0.0289   -0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4622   -2.0685    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1495   -4.1204    0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7447   -4.0831    0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283   -2.1267   -0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0404    2.5935   -1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5069    4.5013   -0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5580    2.5150    2.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0975    0.5885    1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  2 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
  9  4  1  0
 19 14  1  0
 26 20  1  0
 11  6  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 13 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 21 45  1  0
 22 46  1  0
 25 47  1  0
 26 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[(3S)-1-Azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-(4-iodophenyl)-2-phenylacetic acid	Generator
1-Azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-(4-iodophenyl)-2-phenylacetic acid	HMDB
1-AHIP	HMDB
1-Azabicyclo(2.2.2)oct-3-yl alpha-hydroxy-alpha-(4-iodophenyl)-alpha-phenylacetate	HMDB
3-Quinuclidinyl-4-(125)iodobenzilate	HMDB
3-Quinuclidinyl-4-iodobenzilate	HMDB
3-Quinuclidinyl-4-iodobenzilate, 123I-labeled	HMDB
3-Quinuclidinyl-4-iodobenzilate, 125I-labeled, (R-(r,r))-isomer	HMDB
3-Quinuclidinyl-4-iodobenzilate, I125-labeled	HMDB
4-IQNB	HMDB
Iodine-123-iqnb	HMDB

Chemical Formula

C₂₁H₂₂INO₃

Average Molecular Weight

463.315

Monoisotopic Molecular Weight

463.06444

IUPAC Name

1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-(4-iodophenyl)-2-phenylacetate

Traditional Name

1-azabicyclo[2.2.2]octan-3-yl hydroxy(4-iodophenyl)phenylacetate

CAS Registry Number

Not Available

SMILES

OC(C(=O)OC1CN2CCC1CC2)(C1=CC=CC=C1)C1=CC=C(I)C=C1

InChI Identifier

InChI=1S/C21H22INO3/c22-18-8-6-17(7-9-18)21(25,16-4-2-1-3-5-16)20(24)26-19-14-23-12-10-15(19)11-13-23/h1-9,15,19,25H,10-14H2

InChI Key

MHBGDNWDRYOZPX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Quinuclidine
Halobenzene
Iodobenzene
Aryl halide
Aryl iodide
Piperidine
Tertiary alcohol
Amino acid or derivatives
Carboxylic acid ester
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Alcohol
Organohalogen compound
Organoiodide
Organonitrogen compound
Organooxygen compound
Aromatic alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.73	ALOGPS
logP	4.01	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	11.03	ChemAxon
pKa (Strongest Basic)	8.76	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.77 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	109.58 m³·mol⁻¹	ChemAxon
Polarizability	42.18 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	190.704	30932474
DeepCCS	[M-H]-	188.346	30932474
DeepCCS	[M-2H]-	222.466	30932474
DeepCCS	[M+Na]+	197.694	30932474
AllCCS	[M+H]+	198.7	32859911
AllCCS	[M+H-H2O]+	196.3	32859911
AllCCS	[M+NH4]+	200.8	32859911
AllCCS	[M+Na]+	201.5	32859911
AllCCS	[M-H]-	194.3	32859911
AllCCS	[M+Na-2H]-	194.9	32859911
AllCCS	[M+HCOO]-	195.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.4781 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.2 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1277.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	231.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	170.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	184.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	107.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	409.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	450.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	290.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	815.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	361.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1350.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	295.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	326.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	318.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	247.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	59.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[(3S)-1-Azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-(4-iodophenyl)-2-phenylacetate	OC(C(=O)OC1CN2CCC1CC2)(C1=CC=CC=C1)C1=CC=C(I)C=C1	3250.1	Standard polar	33892256
[(3S)-1-Azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-(4-iodophenyl)-2-phenylacetate	OC(C(=O)OC1CN2CCC1CC2)(C1=CC=CC=C1)C1=CC=C(I)C=C1	2952.3	Standard non polar	33892256
[(3S)-1-Azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-(4-iodophenyl)-2-phenylacetate	OC(C(=O)OC1CN2CCC1CC2)(C1=CC=CC=C1)C1=CC=C(I)C=C1	3074.7	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 - [(3S)-1-Azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-(4-iodophenyl)-2-phenylacetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a59-3956000000-940b50c6eefa0b48a6f7	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(3S)-1-Azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-(4-iodophenyl)-2-phenylacetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(3S)-1-Azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-(4-iodophenyl)-2-phenylacetate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(3S)-1-Azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-(4-iodophenyl)-2-phenylacetate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	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 - [(3S)-1-Azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-(4-iodophenyl)-2-phenylacetate 10V, Positive-QTOF	splash10-03di-0000900000-53c8201ac366997b62dc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [(3S)-1-Azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-(4-iodophenyl)-2-phenylacetate 20V, Positive-QTOF	splash10-03di-0609600000-4e428cf0be05051637da	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [(3S)-1-Azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-(4-iodophenyl)-2-phenylacetate 40V, Positive-QTOF	splash10-01t9-9654000000-707f278dcfabe22cc288	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [(3S)-1-Azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-(4-iodophenyl)-2-phenylacetate 10V, Negative-QTOF	splash10-08fr-0005900000-f7c0527137fed4945831	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [(3S)-1-Azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-(4-iodophenyl)-2-phenylacetate 20V, Negative-QTOF	splash10-0pb9-1229100000-26a4a0d0c235d5ae4d73	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [(3S)-1-Azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-(4-iodophenyl)-2-phenylacetate 40V, Negative-QTOF	splash10-0a4i-0529000000-a9ca7d261c008eff25b7	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

109015

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122241

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 [(3S)-1-Azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-(4-iodophenyl)-2-phenylacetate (HMDB0246478)

MOL for HMDB0246478 ([(3S)-1-Azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-(4-iodophenyl)-2-phenylacetate)

3D MOL for HMDB0246478 ([(3S)-1-Azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-(4-iodophenyl)-2-phenylacetate)

3D SDF for HMDB0246478 ([(3S)-1-Azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-(4-iodophenyl)-2-phenylacetate)

3D-SDF for HMDB0246478 ([(3S)-1-Azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-(4-iodophenyl)-2-phenylacetate)

PDB for HMDB0246478 ([(3S)-1-Azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-(4-iodophenyl)-2-phenylacetate)

3D PDB for HMDB0246478 ([(3S)-1-Azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-(4-iodophenyl)-2-phenylacetate)

SMILES for HMDB0246478 ([(3S)-1-Azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-(4-iodophenyl)-2-phenylacetate)

INCHI for HMDB0246478 ([(3S)-1-Azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-(4-iodophenyl)-2-phenylacetate)

Structure for HMDB0246478 ([(3S)-1-Azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-(4-iodophenyl)-2-phenylacetate)

3D Structure for HMDB0246478 ([(3S)-1-Azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-(4-iodophenyl)-2-phenylacetate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra