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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:50:00 UTC

Update Date

2021-09-26 23:12:01 UTC

HMDB ID

HMDB0256400

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Phencynonate

Description

Phencynonate, also known as phencynonic acid, belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms. Based on a literature review a significant number of articles have been published on Phencynonate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Phencynonate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Phencynonate 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

  Mrv1652309112118502D          

 26 29  0  0  0  0            999 V2000
   -0.7311    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2622    0.3731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791   -0.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0497   -0.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8029   -0.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    0.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7611    1.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9905    1.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2373    1.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7507    0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827    0.0441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7538   -0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641   -1.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5676   -0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3814   -0.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9693   -0.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7014   -0.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5660    0.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7502    0.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7030   -1.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0659   -1.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2013   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9738   -2.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6109   -2.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4755   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4322    0.2993    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 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  1  0  0  0  0
 15 19  1  0  0  0  0
 14 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
 14 26  1  0  0  0  0
M  END

HMDB0256400
     RDKit          3D
Phencynonate
 57 60  0  0  0  0  0  0  0  0999 V2000
    4.5420   -1.2574    1.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172   -0.9453    1.3240 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5468    0.0851    1.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701    1.2516    0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4588    2.1040    0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2686    1.7651   -0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7556    0.7700   -1.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7081   -0.1570   -0.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -1.2418   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6309    0.6805   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5310   -0.0952    0.1354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7692    0.2094   -0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8502    1.1734   -1.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711   -0.6303    0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3874   -1.6205    1.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4322   -1.3847   -0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7152   -2.7410   -0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2342   -3.4783   -1.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4749   -2.8439   -3.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1986   -1.5097   -3.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6807   -0.7778   -2.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9681    0.0684    0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5249    0.7958    2.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4727    1.9591    2.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377    2.0396    1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7150    1.0973    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2891   -1.8601    2.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0143   -0.2857    2.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2054   -1.8680    1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0236    0.4638    2.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5431   -0.3013    2.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4559    1.8540    1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0857    3.1694    0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0804    2.1102    1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2893    1.4201   -0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5035    2.7062   -1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5911    0.1284   -1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337    1.2658   -2.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2329   -0.6528   -1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294   -1.5361   -0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850   -2.1692   -0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3567    1.4913   -0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4655   -1.8311    0.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5159   -3.2279    0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4628   -4.5457   -1.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837   -3.3897   -3.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4020   -1.0242   -4.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4969    0.2651   -2.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7117   -0.6937    1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4611    1.1071    2.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6282    0.1536    3.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1553    1.8151    3.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9334    2.9145    2.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3911    1.7605    1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3362    3.0781    0.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5159    0.6634   -0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716    1.7028   -0.6007 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
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 14 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  9  2  1  0
 21 16  1  0
 26 22  1  0
 10  4  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 15 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 26 57  1  0
M  END

  Mrv1652309112118502D          

 26 29  0  0  0  0            999 V2000
   -0.7311    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2622    0.3731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791   -0.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0497   -0.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8029   -0.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    0.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7611    1.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9905    1.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2373    1.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7507    0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827    0.0441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7538   -0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641   -1.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5676   -0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3814   -0.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9693   -0.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7014   -0.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5660    0.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7502    0.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7030   -1.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0659   -1.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2013   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9738   -2.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6109   -2.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4755   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4322    0.2993    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 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  1  0  0  0  0
 15 19  1  0  0  0  0
 14 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
 14 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256400

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CC2CCCC(C1)C2OC(=O)C(O)(C1CCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H31NO3/c1-23-14-16-8-7-9-17(15-23)20(16)26-21(24)22(25,19-12-5-6-13-19)18-10-3-2-4-11-18/h2-4,10-11,16-17,19-20,25H,5-9,12-15H2,1H3

> <INCHI_KEY>
ROZOEEGFKDFEFP-UHFFFAOYSA-N

> <FORMULA>
C22H31NO3

> <MOLECULAR_WEIGHT>
357.494

> <EXACT_MASS>
357.230393862

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
40.264517211471315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-3-azabicyclo[3.3.1]nonan-9-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
3.6193947660903083

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.542027293286806

> <JCHEM_PKA_STRONGEST_BASIC>
9.734819997872897

> <JCHEM_POLAR_SURFACE_AREA>
49.769999999999996

> <JCHEM_REFRACTIVITY>
101.66430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-3-azabicyclo[3.3.1]nonan-9-yl cyclopentyl(hydroxy)phenylacetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256400
     RDKit          3D
Phencynonate
 57 60  0  0  0  0  0  0  0  0999 V2000
    4.5420   -1.2574    1.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172   -0.9453    1.3240 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5468    0.0851    1.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701    1.2516    0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4588    2.1040    0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2686    1.7651   -0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7556    0.7700   -1.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7081   -0.1570   -0.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -1.2418   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6309    0.6805   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5310   -0.0952    0.1354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7692    0.2094   -0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8502    1.1734   -1.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711   -0.6303    0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3874   -1.6205    1.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4322   -1.3847   -0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7152   -2.7410   -0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2342   -3.4783   -1.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4749   -2.8439   -3.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1986   -1.5097   -3.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6807   -0.7778   -2.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9681    0.0684    0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5249    0.7958    2.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4727    1.9591    2.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377    2.0396    1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7150    1.0973    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2891   -1.8601    2.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0143   -0.2857    2.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2054   -1.8680    1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0236    0.4638    2.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5431   -0.3013    2.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4559    1.8540    1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0857    3.1694    0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0804    2.1102    1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2893    1.4201   -0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5035    2.7062   -1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5911    0.1284   -1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337    1.2658   -2.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2329   -0.6528   -1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294   -1.5361   -0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850   -2.1692   -0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3567    1.4913   -0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4655   -1.8311    0.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5159   -3.2279    0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4628   -4.5457   -1.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837   -3.3897   -3.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4020   -1.0242   -4.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4969    0.2651   -2.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7117   -0.6937    1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4611    1.1071    2.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6282    0.1536    3.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1553    1.8151    3.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9334    2.9145    2.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3911    1.7605    1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3362    3.0781    0.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5159    0.6634   -0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716    1.7028   -0.6007 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
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 14 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  9  2  1  0
 21 16  1  0
 26 22  1  0
 10  4  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 15 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 26 57  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      -1.365   0.499   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.489   0.696   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       0.521  -0.976   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.959  -1.526   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.365  -0.898   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.916   0.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.287   1.946   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.849   2.497   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.443   1.868   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.401   0.471   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.341   0.082   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.407  -1.213   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.866  -2.655   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.926  -0.961   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.445  -0.708   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.543  -1.788   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.909  -1.078   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.657   0.441   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.134   0.670   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.179  -2.480   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.990  -3.458   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.242  -4.977   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.684  -5.518   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.874  -4.539   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.621  -3.020   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.673   0.559   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8    2                                                       
CONECT   10    8    4   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   20   26                                             
CONECT   15   14   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   15                                                       
CONECT   20   14   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   14                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0256400
HETATM    1  C1  UNL     1       4.542  -1.257   1.975  1.00  0.00           C  
HETATM    2  N1  UNL     1       3.317  -0.945   1.324  1.00  0.00           N  
HETATM    3  C2  UNL     1       2.547   0.085   1.871  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.270   1.252   0.967  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.459   2.104   0.686  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.269   1.765  -0.485  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.756   0.770  -1.441  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.708  -0.157  -0.931  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.215  -1.242  -0.039  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.631   0.681  -0.291  1.00  0.00           C  
HETATM   11  O1  UNL     1       0.531  -0.095   0.135  1.00  0.00           O  
HETATM   12  C10 UNL     1      -0.769   0.209  -0.315  1.00  0.00           C  
HETATM   13  O2  UNL     1      -0.850   1.173  -1.081  1.00  0.00           O  
HETATM   14  C11 UNL     1      -1.871  -0.630   0.161  1.00  0.00           C  
HETATM   15  O3  UNL     1      -1.387  -1.621   1.062  1.00  0.00           O  
HETATM   16  C12 UNL     1      -2.432  -1.385  -0.994  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.715  -2.741  -0.859  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.234  -3.478  -1.896  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.475  -2.844  -3.096  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.199  -1.510  -3.235  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.681  -0.778  -2.197  1.00  0.00           C  
HETATM   22  C18 UNL     1      -2.968   0.068   0.872  1.00  0.00           C  
HETATM   23  C19 UNL     1      -2.525   0.796   2.124  1.00  0.00           C  
HETATM   24  C20 UNL     1      -3.473   1.959   2.300  1.00  0.00           C  
HETATM   25  C21 UNL     1      -4.338   2.040   1.063  1.00  0.00           C  
HETATM   26  C22 UNL     1      -3.715   1.097   0.052  1.00  0.00           C  
HETATM   27  H1  UNL     1       4.289  -1.860   2.893  1.00  0.00           H  
HETATM   28  H2  UNL     1       5.014  -0.286   2.289  1.00  0.00           H  
HETATM   29  H3  UNL     1       5.205  -1.868   1.358  1.00  0.00           H  
HETATM   30  H4  UNL     1       3.024   0.464   2.808  1.00  0.00           H  
HETATM   31  H5  UNL     1       1.543  -0.301   2.207  1.00  0.00           H  
HETATM   32  H6  UNL     1       1.456   1.854   1.462  1.00  0.00           H  
HETATM   33  H7  UNL     1       3.086   3.169   0.619  1.00  0.00           H  
HETATM   34  H8  UNL     1       4.080   2.110   1.632  1.00  0.00           H  
HETATM   35  H9  UNL     1       5.289   1.420  -0.140  1.00  0.00           H  
HETATM   36  H10 UNL     1       4.504   2.706  -1.069  1.00  0.00           H  
HETATM   37  H11 UNL     1       4.591   0.128  -1.851  1.00  0.00           H  
HETATM   38  H12 UNL     1       3.334   1.266  -2.365  1.00  0.00           H  
HETATM   39  H13 UNL     1       2.233  -0.653  -1.819  1.00  0.00           H  
HETATM   40  H14 UNL     1       4.229  -1.536  -0.424  1.00  0.00           H  
HETATM   41  H15 UNL     1       2.585  -2.169  -0.178  1.00  0.00           H  
HETATM   42  H16 UNL     1       1.357   1.491  -0.968  1.00  0.00           H  
HETATM   43  H17 UNL     1      -0.466  -1.831   0.724  1.00  0.00           H  
HETATM   44  H18 UNL     1      -2.516  -3.228   0.106  1.00  0.00           H  
HETATM   45  H19 UNL     1      -3.463  -4.546  -1.808  1.00  0.00           H  
HETATM   46  H20 UNL     1      -3.884  -3.390  -3.939  1.00  0.00           H  
HETATM   47  H21 UNL     1      -3.402  -1.024  -4.211  1.00  0.00           H  
HETATM   48  H22 UNL     1      -2.497   0.265  -2.403  1.00  0.00           H  
HETATM   49  H23 UNL     1      -3.712  -0.694   1.185  1.00  0.00           H  
HETATM   50  H24 UNL     1      -1.461   1.107   2.081  1.00  0.00           H  
HETATM   51  H25 UNL     1      -2.628   0.154   3.023  1.00  0.00           H  
HETATM   52  H26 UNL     1      -4.155   1.815   3.166  1.00  0.00           H  
HETATM   53  H27 UNL     1      -2.933   2.915   2.496  1.00  0.00           H  
HETATM   54  H28 UNL     1      -5.391   1.760   1.266  1.00  0.00           H  
HETATM   55  H29 UNL     1      -4.336   3.078   0.673  1.00  0.00           H  
HETATM   56  H30 UNL     1      -4.516   0.663  -0.578  1.00  0.00           H  
HETATM   57  H31 UNL     1      -3.072   1.703  -0.601  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    9
CONECT    3    4   30   31
CONECT    4    5   10   32
CONECT    5    6   33   34
CONECT    6    7   35   36
CONECT    7    8   37   38
CONECT    8    9   10   39
CONECT    9   40   41
CONECT   10   11   42
CONECT   11   12
CONECT   12   13   13   14
CONECT   14   15   16   22
CONECT   15   43
CONECT   16   17   17   21
CONECT   17   18   44
CONECT   18   19   19   45
CONECT   19   20   46
CONECT   20   21   21   47
CONECT   21   48
CONECT   22   23   26   49
CONECT   23   24   50   51
CONECT   24   25   52   53
CONECT   25   26   54   55
CONECT   26   56   57
END

HMDB0256400
     RDKit          3D
Phencynonate
 57 60  0  0  0  0  0  0  0  0999 V2000
    4.5420   -1.2574    1.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172   -0.9453    1.3240 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5468    0.0851    1.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701    1.2516    0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4588    2.1040    0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2686    1.7651   -0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7556    0.7700   -1.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7081   -0.1570   -0.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -1.2418   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6309    0.6805   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5310   -0.0952    0.1354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7692    0.2094   -0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8502    1.1734   -1.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711   -0.6303    0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3874   -1.6205    1.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4322   -1.3847   -0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7152   -2.7410   -0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2342   -3.4783   -1.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4749   -2.8439   -3.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1986   -1.5097   -3.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6807   -0.7778   -2.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9681    0.0684    0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5249    0.7958    2.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4727    1.9591    2.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377    2.0396    1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7150    1.0973    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2891   -1.8601    2.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0143   -0.2857    2.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2054   -1.8680    1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0236    0.4638    2.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5431   -0.3013    2.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4559    1.8540    1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0857    3.1694    0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0804    2.1102    1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2893    1.4201   -0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5035    2.7062   -1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5911    0.1284   -1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337    1.2658   -2.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2329   -0.6528   -1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294   -1.5361   -0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850   -2.1692   -0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3567    1.4913   -0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4655   -1.8311    0.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5159   -3.2279    0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4628   -4.5457   -1.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837   -3.3897   -3.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4020   -1.0242   -4.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4969    0.2651   -2.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7117   -0.6937    1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4611    1.1071    2.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6282    0.1536    3.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1553    1.8151    3.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9334    2.9145    2.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3911    1.7605    1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3362    3.0781    0.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5159    0.6634   -0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716    1.7028   -0.6007 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
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 14 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  9  2  1  0
 21 16  1  0
 26 22  1  0
 10  4  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 15 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 26 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Phencynonic acid	Generator
3-Methyl-3-azabicyclo[3.3.1]nonan-9-yl 2-cyclopentyl-2-hydroxy-2-phenylacetic acid	HMDB
Bencynonate	MeSH

Chemical Formula

C₂₂H₃₁NO₃

Average Molecular Weight

357.494

Monoisotopic Molecular Weight

357.230393862

IUPAC Name

3-methyl-3-azabicyclo[3.3.1]nonan-9-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate

Traditional Name

3-methyl-3-azabicyclo[3.3.1]nonan-9-yl cyclopentyl(hydroxy)phenylacetate

CAS Registry Number

Not Available

SMILES

CN1CC2CCCC(C1)C2OC(=O)C(O)(C1CCCC1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C22H31NO3/c1-23-14-16-8-7-9-17(15-23)20(16)26-21(24)22(25,19-12-5-6-13-19)18-10-3-2-4-11-18/h2-4,10-11,16-17,19-20,25H,5-9,12-15H2,1H3

InChI Key

ROZOEEGFKDFEFP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Not Available

Direct Parent

Piperidines

Alternative Parents

Substituents

Monocyclic benzene moiety
Piperidine
Benzenoid
Tertiary alcohol
Amino acid or derivatives
Carboxylic acid ester
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid derivative
Azacycle
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Amine
Aromatic alcohol
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxide
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	3.81	ALOGPS
logP	3.62	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	11.54	ChemAxon
pKa (Strongest Basic)	9.73	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	101.66 m³·mol⁻¹	ChemAxon
Polarizability	40.26 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]+	186.104	30932474
DeepCCS	[M-H]-	183.742	30932474
DeepCCS	[M-2H]-	217.399	30932474
DeepCCS	[M+Na]+	192.752	30932474
AllCCS	[M+H]+	188.3	32859911
AllCCS	[M+H-H2O]+	185.6	32859911
AllCCS	[M+NH4]+	190.8	32859911
AllCCS	[M+Na]+	191.6	32859911
AllCCS	[M-H]-	187.8	32859911
AllCCS	[M+Na-2H]-	188.1	32859911
AllCCS	[M+HCOO]-	188.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phencynonate	CN1CC2CCCC(C1)C2OC(=O)C(O)(C1CCCC1)C1=CC=CC=C1	2810.8	Standard polar	33892256
Phencynonate	CN1CC2CCCC(C1)C2OC(=O)C(O)(C1CCCC1)C1=CC=CC=C1	2581.3	Standard non polar	33892256
Phencynonate	CN1CC2CCCC(C1)C2OC(=O)C(O)(C1CCCC1)C1=CC=CC=C1	2645.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Phencynonate,1TMS,isomer #1	CN1CC2CCCC(C1)C2OC(=O)C(O[Si](C)(C)C)(C1=CC=CC=C1)C1CCCC1	2686.8	Semi standard non polar	33892256
Phencynonate,1TMS,isomer #1	CN1CC2CCCC(C1)C2OC(=O)C(O[Si](C)(C)C)(C1=CC=CC=C1)C1CCCC1	2648.5	Standard non polar	33892256
Phencynonate,1TMS,isomer #1	CN1CC2CCCC(C1)C2OC(=O)C(O[Si](C)(C)C)(C1=CC=CC=C1)C1CCCC1	3532.7	Standard polar	33892256
Phencynonate,1TBDMS,isomer #1	CN1CC2CCCC(C1)C2OC(=O)C(O[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1)C1CCCC1	2935.9	Semi standard non polar	33892256
Phencynonate,1TBDMS,isomer #1	CN1CC2CCCC(C1)C2OC(=O)C(O[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1)C1CCCC1	2854.6	Standard non polar	33892256
Phencynonate,1TBDMS,isomer #1	CN1CC2CCCC(C1)C2OC(=O)C(O[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1)C1CCCC1	3638.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Phencynonate GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-0900000000-46fcb2c68753c898d795	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phencynonate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

7997719

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9821970

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 Phencynonate (HMDB0256400)

MOL for HMDB0256400 (Phencynonate)

3D MOL for HMDB0256400 (Phencynonate)

3D SDF for HMDB0256400 (Phencynonate)

3D-SDF for HMDB0256400 (Phencynonate)

PDB for HMDB0256400 (Phencynonate)

3D PDB for HMDB0256400 (Phencynonate)

SMILES for HMDB0256400 (Phencynonate)

INCHI for HMDB0256400 (Phencynonate)

Structure for HMDB0256400 (Phencynonate)

3D Structure for HMDB0256400 (Phencynonate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra