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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:53:16 UTC

Update Date

2021-09-26 22:57:38 UTC

HMDB ID

HMDB0247761

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(R)-4-(2-(2-(2-Methylpyrrolidin-1-yl)ethyl)benzofuran-5-yl)benzonitrile

Description

(R)-4-(2-(2-(2-Methylpyrrolidin-1-yl)ethyl)benzofuran-5-yl)benzonitrile, also known as ABT 239, belongs to the class of organic compounds known as phenylbenzofurans. These are organic aromatic compounds that contain a phenyl group attached to a benzofuran moiety. Benzofuran is a bicyclic compound containing a benzene fused to a furan. Based on a literature review very few articles have been published on (R)-4-(2-(2-(2-Methylpyrrolidin-1-yl)ethyl)benzofuran-5-yl)benzonitrile. This compound has been identified in human blood as reported by (PMID: 31557052 ). (r)-4-(2-(2-(2-methylpyrrolidin-1-yl)ethyl)benzofuran-5-yl)benzonitrile is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (R)-4-(2-(2-(2-Methylpyrrolidin-1-yl)ethyl)benzofuran-5-yl)benzonitrile 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


  Mrv1652309112102532D          

 25 28  0  0  0  0            999 V2000
   -2.9209   -1.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1759   -0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9605   -0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9605    0.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1759    0.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.0165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  3  0  0  0  0
M  END

HMDB0247761
     RDKit          3D
(R)-4-(2-(2-(2-Methylpyrrolidin-1-yl)ethyl)benzofuran-5-yl)benzonitrile
 47 50  0  0  0  0  0  0  0  0999 V2000
   -5.6641    1.9357    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1972    0.7092   -0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4918   -0.1117   -0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5207   -0.8901    0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0490   -1.2103    0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3759   -0.0929    0.1764 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0195    0.1027    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1166   -0.8450   -0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6893   -0.5023   -0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4356   -1.1558   -0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5165   -0.4784   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -0.6609   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279    0.1978    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1724    0.0451    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0074    1.1614    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3686    1.0388    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8911   -0.2239   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3229   -0.3176   -0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4889   -0.3999   -0.2404 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0781   -1.3484   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7049   -1.2131    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2551    1.2252    1.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848    1.4104    1.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0424    0.5368    0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2705    0.4798    0.5721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8136    2.6598    0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0742    1.6252    1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4664    2.4931   -0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8226    1.0143   -1.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3458   -0.7745   -1.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3570    0.5683   -0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1363   -1.8045    0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9201   -0.2506    1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8285   -2.0938    0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8524   -1.4424    1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7274    1.1382    0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7309    0.0078    1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2412   -1.8884   -0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3110   -0.9211   -1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4549   -2.0054   -1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2281   -1.4819   -0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5404    2.1375    0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0028    1.9338    0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5538   -2.3155   -0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0770   -2.1164   -0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9133    1.9087    1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4866    2.2153    1.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  3  0
 17 20  1  0
 20 21  2  0
 13 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
  6  2  1  0
 25  9  1  0
 24 11  1  0
 21 14  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
 12 41  1  0
 15 42  1  0
 16 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
M  END


  Mrv1652309112102532D          

 25 28  0  0  0  0            999 V2000
   -2.9209   -1.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1759   -0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9605   -0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9605    0.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1759    0.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.0165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  3  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247761

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCCN1CCC1=CC2=C(O1)C=CC(=C2)C1=CC=C(C=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C22H22N2O/c1-16-3-2-11-24(16)12-10-21-14-20-13-19(8-9-22(20)25-21)18-6-4-17(15-23)5-7-18/h4-9,13-14,16H,2-3,10-12H2,1H3

> <INCHI_KEY>
KFHYZKCRXNRKRC-UHFFFAOYSA-N

> <FORMULA>
C22H22N2O

> <MOLECULAR_WEIGHT>
330.431

> <EXACT_MASS>
330.173213336

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
39.37803497642161

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-benzofuran-5-yl}benzonitrile

> <ALOGPS_LOGP>
5.31

> <JCHEM_LOGP>
4.379420887999999

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.726706618118085

> <JCHEM_POLAR_SURFACE_AREA>
40.17

> <JCHEM_REFRACTIVITY>
101.0023

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-benzofuran-5-yl}benzonitrile

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247761
     RDKit          3D
(R)-4-(2-(2-(2-Methylpyrrolidin-1-yl)ethyl)benzofuran-5-yl)benzonitrile
 47 50  0  0  0  0  0  0  0  0999 V2000
   -5.6641    1.9357    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1972    0.7092   -0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4918   -0.1117   -0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5207   -0.8901    0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0490   -1.2103    0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3759   -0.0929    0.1764 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0195    0.1027    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1166   -0.8450   -0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6893   -0.5023   -0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4356   -1.1558   -0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5165   -0.4784   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -0.6609   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279    0.1978    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1724    0.0451    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0074    1.1614    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3686    1.0388    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8911   -0.2239   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3229   -0.3176   -0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4889   -0.3999   -0.2404 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0781   -1.3484   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7049   -1.2131    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2551    1.2252    1.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848    1.4104    1.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0424    0.5368    0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2705    0.4798    0.5721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8136    2.6598    0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0742    1.6252    1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4664    2.4931   -0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8226    1.0143   -1.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3458   -0.7745   -1.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3570    0.5683   -0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1363   -1.8045    0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9201   -0.2506    1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8285   -2.0938    0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8524   -1.4424    1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7274    1.1382    0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7309    0.0078    1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2412   -1.8884   -0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3110   -0.9211   -1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4549   -2.0054   -1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2281   -1.4819   -0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5404    2.1375    0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0028    1.9338    0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5538   -2.3155   -0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0770   -2.1164   -0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9133    1.9087    1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4866    2.2153    1.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  3  0
 17 20  1  0
 20 21  2  0
 13 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
  6  2  1  0
 25  9  1  0
 24 11  1  0
 21 14  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
 12 41  1  0
 15 42  1  0
 16 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  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      -5.452  -2.680   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.928  -1.215   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.393  -0.739   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.393   0.801   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.928   1.277   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -5.023   0.031   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -3.483   0.031   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.713  -1.303   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.268  -2.549   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.268  -0.057   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.198  -2.843   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.531  -2.073   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.865  -2.843   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.865  -4.383   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.531  -5.153   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.198  -4.383   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.199  -5.153   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      10.533  -5.923   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    9                                                       
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   11                                                       
CONECT   18   16   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   21   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0247761
HETATM    1  C1  UNL     1      -5.664   1.936   0.171  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.197   0.709  -0.629  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.492  -0.112  -0.835  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.521  -0.890   0.460  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.049  -1.210   0.678  1.00  0.00           C  
HETATM    6  N1  UNL     1      -4.376  -0.093   0.176  1.00  0.00           N  
HETATM    7  C6  UNL     1      -3.020   0.103   0.318  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.117  -0.845  -0.432  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.689  -0.502  -0.176  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.436  -1.156  -0.680  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.516  -0.478  -0.167  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.869  -0.661  -0.313  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.728   0.198   0.339  1.00  0.00           C  
HETATM   14  C13 UNL     1       5.172   0.045   0.215  1.00  0.00           C  
HETATM   15  C14 UNL     1       6.007   1.161   0.279  1.00  0.00           C  
HETATM   16  C15 UNL     1       7.369   1.039   0.162  1.00  0.00           C  
HETATM   17  C16 UNL     1       7.891  -0.224  -0.022  1.00  0.00           C  
HETATM   18  C17 UNL     1       9.323  -0.318  -0.140  1.00  0.00           C  
HETATM   19  N2  UNL     1      10.489  -0.400  -0.240  1.00  0.00           N  
HETATM   20  C18 UNL     1       7.078  -1.348  -0.088  1.00  0.00           C  
HETATM   21  C19 UNL     1       5.705  -1.213   0.031  1.00  0.00           C  
HETATM   22  C20 UNL     1       3.255   1.225   1.126  1.00  0.00           C  
HETATM   23  C21 UNL     1       1.885   1.410   1.274  1.00  0.00           C  
HETATM   24  C22 UNL     1       1.042   0.537   0.610  1.00  0.00           C  
HETATM   25  O1  UNL     1      -0.271   0.480   0.572  1.00  0.00           O  
HETATM   26  H1  UNL     1      -4.814   2.660   0.280  1.00  0.00           H  
HETATM   27  H2  UNL     1      -6.074   1.625   1.150  1.00  0.00           H  
HETATM   28  H3  UNL     1      -6.466   2.493  -0.351  1.00  0.00           H  
HETATM   29  H4  UNL     1      -4.823   1.014  -1.602  1.00  0.00           H  
HETATM   30  H5  UNL     1      -6.346  -0.775  -1.687  1.00  0.00           H  
HETATM   31  H6  UNL     1      -7.357   0.568  -0.947  1.00  0.00           H  
HETATM   32  H7  UNL     1      -7.136  -1.805   0.390  1.00  0.00           H  
HETATM   33  H8  UNL     1      -6.920  -0.251   1.297  1.00  0.00           H  
HETATM   34  H9  UNL     1      -4.828  -2.094   0.034  1.00  0.00           H  
HETATM   35  H10 UNL     1      -4.852  -1.442   1.747  1.00  0.00           H  
HETATM   36  H11 UNL     1      -2.727   1.138   0.027  1.00  0.00           H  
HETATM   37  H12 UNL     1      -2.731   0.008   1.406  1.00  0.00           H  
HETATM   38  H13 UNL     1      -2.241  -1.888  -0.022  1.00  0.00           H  
HETATM   39  H14 UNL     1      -2.311  -0.921  -1.499  1.00  0.00           H  
HETATM   40  H15 UNL     1       0.455  -2.005  -1.329  1.00  0.00           H  
HETATM   41  H16 UNL     1       3.228  -1.482  -0.939  1.00  0.00           H  
HETATM   42  H17 UNL     1       5.540   2.137   0.429  1.00  0.00           H  
HETATM   43  H18 UNL     1       8.003   1.934   0.216  1.00  0.00           H  
HETATM   44  H19 UNL     1       7.554  -2.315  -0.232  1.00  0.00           H  
HETATM   45  H20 UNL     1       5.077  -2.116  -0.022  1.00  0.00           H  
HETATM   46  H21 UNL     1       3.913   1.909   1.646  1.00  0.00           H  
HETATM   47  H22 UNL     1       1.487   2.215   1.890  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    6   29
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7
CONECT    7    8   36   37
CONECT    8    9   38   39
CONECT    9   10   10   25
CONECT   10   11   40
CONECT   11   12   12   24
CONECT   12   13   41
CONECT   13   14   22   22
CONECT   14   15   15   21
CONECT   15   16   42
CONECT   16   17   17   43
CONECT   17   18   20
CONECT   18   19   19   19
CONECT   20   21   21   44
CONECT   21   45
CONECT   22   23   46
CONECT   23   24   24   47
CONECT   24   25
END

HMDB0247761
     RDKit          3D
(R)-4-(2-(2-(2-Methylpyrrolidin-1-yl)ethyl)benzofuran-5-yl)benzonitrile
 47 50  0  0  0  0  0  0  0  0999 V2000
   -5.6641    1.9357    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1972    0.7092   -0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4918   -0.1117   -0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5207   -0.8901    0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0490   -1.2103    0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3759   -0.0929    0.1764 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0195    0.1027    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1166   -0.8450   -0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6893   -0.5023   -0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4356   -1.1558   -0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5165   -0.4784   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -0.6609   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279    0.1978    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1724    0.0451    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0074    1.1614    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3686    1.0388    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8911   -0.2239   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3229   -0.3176   -0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4889   -0.3999   -0.2404 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0781   -1.3484   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7049   -1.2131    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2551    1.2252    1.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848    1.4104    1.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0424    0.5368    0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2705    0.4798    0.5721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8136    2.6598    0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0742    1.6252    1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4664    2.4931   -0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8226    1.0143   -1.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3458   -0.7745   -1.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3570    0.5683   -0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1363   -1.8045    0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9201   -0.2506    1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8285   -2.0938    0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8524   -1.4424    1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7274    1.1382    0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7309    0.0078    1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2412   -1.8884   -0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3110   -0.9211   -1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4549   -2.0054   -1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2281   -1.4819   -0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5404    2.1375    0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0028    1.9338    0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5538   -2.3155   -0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0770   -2.1164   -0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9133    1.9087    1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4866    2.2153    1.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  3  0
 17 20  1  0
 20 21  2  0
 13 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
  6  2  1  0
 25  9  1  0
 24 11  1  0
 21 14  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
 12 41  1  0
 15 42  1  0
 16 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(R)-4-(2-(2-(2-Methyl-1-pyrrolidinyl)ethyl)-1-benzofuran-5-yl)benzonitrile	HMDB
4-(2-(2-(2-Methyl-1-pyrrolidinyl)ethyl)-1-benzofuran-5-yl)benzonitrile	HMDB
ABT 239	HMDB
ABT-239	HMDB

Chemical Formula

C₂₂H₂₂N₂O

Average Molecular Weight

330.431

Monoisotopic Molecular Weight

330.173213336

IUPAC Name

4-{2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-benzofuran-5-yl}benzonitrile

Traditional Name

4-{2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-benzofuran-5-yl}benzonitrile

CAS Registry Number

Not Available

SMILES

CC1CCCN1CCC1=CC2=C(O1)C=CC(=C2)C1=CC=C(C=C1)C#N

InChI Identifier

InChI=1S/C22H22N2O/c1-16-3-2-11-24(16)12-10-21-14-20-13-19(8-9-22(20)25-21)18-6-4-17(15-23)5-7-18/h4-9,13-14,16H,2-3,10-12H2,1H3

InChI Key

KFHYZKCRXNRKRC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylbenzofurans. These are organic aromatic compounds that contain a phenyl group attached to a benzofuran moiety. Benzofuran is a bicyclic compound containing a benzene fused to a furan.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Phenylbenzofurans

Direct Parent

Phenylbenzofurans

Alternative Parents

Substituents

Phenylbenzofuran
Benzonitrile
Aralkylamine
Monocyclic benzene moiety
Benzenoid
N-alkylpyrrolidine
Furan
Heteroaromatic compound
Pyrrolidine
Tertiary amine
Tertiary aliphatic amine
Carbonitrile
Nitrile
Oxacycle
Azacycle
Organonitrogen compound
Amine
Cyanide
Organooxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.31	ALOGPS
logP	4.38	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Basic)	9.73	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	40.17 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	101 m³·mol⁻¹	ChemAxon
Polarizability	39.38 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]+	178.014	30932474
DeepCCS	[M-H]-	175.656	30932474
DeepCCS	[M-2H]-	209.561	30932474
DeepCCS	[M+Na]+	184.789	30932474
AllCCS	[M+H]+	182.9	32859911
AllCCS	[M+H-H2O]+	180.0	32859911
AllCCS	[M+NH4]+	185.5	32859911
AllCCS	[M+Na]+	186.3	32859911
AllCCS	[M-H]-	183.9	32859911
AllCCS	[M+Na-2H]-	183.6	32859911
AllCCS	[M+HCOO]-	183.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	12.8989 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.48 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1465.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	297.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	195.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	189.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	216.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	392.0 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	462.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	81.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1178.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	445.9 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	1087.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	317.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	354.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	279.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	220.2 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	7.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(R)-4-(2-(2-(2-Methylpyrrolidin-1-yl)ethyl)benzofuran-5-yl)benzonitrile	CC1CCCN1CCC1=CC2=C(O1)C=CC(=C2)C1=CC=C(C=C1)C#N	3865.7	Standard polar	33892256
(R)-4-(2-(2-(2-Methylpyrrolidin-1-yl)ethyl)benzofuran-5-yl)benzonitrile	CC1CCCN1CCC1=CC2=C(O1)C=CC(=C2)C1=CC=C(C=C1)C#N	3029.8	Standard non polar	33892256
(R)-4-(2-(2-(2-Methylpyrrolidin-1-yl)ethyl)benzofuran-5-yl)benzonitrile	CC1CCCN1CCC1=CC2=C(O1)C=CC(=C2)C1=CC=C(C=C1)C#N	3110.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-4-(2-(2-(2-Methylpyrrolidin-1-yl)ethyl)benzofuran-5-yl)benzonitrile GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9012000000-e75d68367895cf715276	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-4-(2-(2-(2-Methylpyrrolidin-1-yl)ethyl)benzofuran-5-yl)benzonitrile 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 - (R)-4-(2-(2-(2-Methylpyrrolidin-1-yl)ethyl)benzofuran-5-yl)benzonitrile 10V, Positive-QTOF	splash10-001i-0019000000-a02121c5bdfcbd73de23	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-4-(2-(2-(2-Methylpyrrolidin-1-yl)ethyl)benzofuran-5-yl)benzonitrile 20V, Positive-QTOF	splash10-001j-2079000000-1c309cda3f6d9c186e9d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-4-(2-(2-(2-Methylpyrrolidin-1-yl)ethyl)benzofuran-5-yl)benzonitrile 40V, Positive-QTOF	splash10-00dj-4093000000-5852205e79c93550acdc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-4-(2-(2-(2-Methylpyrrolidin-1-yl)ethyl)benzofuran-5-yl)benzonitrile 10V, Negative-QTOF	splash10-004i-0009000000-cf981e546070d56d2606	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-4-(2-(2-(2-Methylpyrrolidin-1-yl)ethyl)benzofuran-5-yl)benzonitrile 20V, Negative-QTOF	splash10-004i-0059000000-89c0df54c64ae2b5f1c7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-4-(2-(2-(2-Methylpyrrolidin-1-yl)ethyl)benzofuran-5-yl)benzonitrile 40V, Negative-QTOF	splash10-0udi-3193000000-95f60d45c907ceea4ecc	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

8059654

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9883980

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 (R)-4-(2-(2-(2-Methylpyrrolidin-1-yl)ethyl)benzofuran-5-yl)benzonitrile (HMDB0247761)

MOL for HMDB0247761 ((R)-4-(2-(2-(2-Methylpyrrolidin-1-yl)ethyl)benzofuran-5-yl)benzonitrile)

3D MOL for HMDB0247761 ((R)-4-(2-(2-(2-Methylpyrrolidin-1-yl)ethyl)benzofuran-5-yl)benzonitrile)

3D SDF for HMDB0247761 ((R)-4-(2-(2-(2-Methylpyrrolidin-1-yl)ethyl)benzofuran-5-yl)benzonitrile)

3D-SDF for HMDB0247761 ((R)-4-(2-(2-(2-Methylpyrrolidin-1-yl)ethyl)benzofuran-5-yl)benzonitrile)

PDB for HMDB0247761 ((R)-4-(2-(2-(2-Methylpyrrolidin-1-yl)ethyl)benzofuran-5-yl)benzonitrile)

3D PDB for HMDB0247761 ((R)-4-(2-(2-(2-Methylpyrrolidin-1-yl)ethyl)benzofuran-5-yl)benzonitrile)

SMILES for HMDB0247761 ((R)-4-(2-(2-(2-Methylpyrrolidin-1-yl)ethyl)benzofuran-5-yl)benzonitrile)

INCHI for HMDB0247761 ((R)-4-(2-(2-(2-Methylpyrrolidin-1-yl)ethyl)benzofuran-5-yl)benzonitrile)

Structure for HMDB0247761 ((R)-4-(2-(2-(2-Methylpyrrolidin-1-yl)ethyl)benzofuran-5-yl)benzonitrile)

3D Structure for HMDB0247761 ((R)-4-(2-(2-(2-Methylpyrrolidin-1-yl)ethyl)benzofuran-5-yl)benzonitrile)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra