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

2021-09-11 16:51:13 UTC

Update Date

2021-09-26 23:12:03 UTC

HMDB ID

HMDB0256413

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Phenoperidine

Description

Phenoperidine, also known as lealgin or R 1406, belongs to the class of organic compounds known as phenylpiperidines. Phenylpiperidines are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group. Based on a literature review a small amount of articles have been published on Phenoperidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Phenoperidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Phenoperidine 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

  Mrv1652306231722452D          

 27 29  0  0  0  0            999 V2000
    0.7485    1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663    0.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9966    0.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -0.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -1.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -2.6945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -1.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -3.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -5.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -5.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -6.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842   -5.1695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929    0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232    0.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357    0.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1178    0.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875   -0.5558    0.0000 C   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  2  0  0  0  0
  4  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  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  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
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 14 21  1  0  0  0  0
  6 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
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
M  END

HMDB0256413
     RDKit          3D
Phenoperidine
 56 58  0  0  0  0  0  0  0  0999 V2000
   -5.0491   -1.4923    2.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8667   -0.7038    2.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1935   -0.1140    1.5185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6442   -0.8614    0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7410   -2.1038    0.5502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9730   -0.1289   -0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9251    0.7762   -1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1807    0.2945   -1.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1061    1.0955   -2.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8249    2.4065   -2.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843    2.8920   -2.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420    2.0797   -1.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4560   -1.1674   -1.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3813   -1.9922   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7313   -1.2251   -0.4416 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456   -0.6905   -1.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6769    0.0343   -1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6514   -0.8481   -0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0621   -1.4122    0.7351 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990   -0.0143    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6999   -0.5291    0.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7782    0.2025    1.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9922    1.4808    0.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1142    2.0051    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0314    1.2633   -0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569   -0.2270    0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998    0.6660   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8837   -1.4686    2.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4358   -0.9602    1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7737   -2.5210    1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2560    0.1138    3.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1531   -1.3608    3.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4054   -0.7318   -1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0918    0.7235   -2.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5421    3.0528   -3.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3400    3.9189   -2.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790    2.5148   -1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3177   -1.8374   -1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1181   -0.7323   -2.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712   -2.7441   -0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0805   -2.5823   -1.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.0883   -2.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -1.5677   -2.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079    0.3303   -2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971    0.9563   -0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0133   -1.6880   -1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4578   -2.2692    0.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5065   -1.5362    1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4699   -0.1896    2.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8500    2.0495    1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2695    3.0052   -0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3382    1.6933   -1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1524   -0.7348    1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888    0.4215    0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0969    1.4110    0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3047    1.1348   -1.0088 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 15 26  1  0
 26 27  1  0
 27  6  1  0
 12  7  1  0
 25 20  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
M  END

  Mrv1652306231722452D          

 27 29  0  0  0  0            999 V2000
    0.7485    1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663    0.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9966    0.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -0.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -1.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -2.6945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -1.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -3.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -5.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -5.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -6.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842   -5.1695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929    0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232    0.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357    0.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1178    0.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875   -0.5558    0.0000 C   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  2  0  0  0  0
  4  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  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  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
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 14 21  1  0  0  0  0
  6 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
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256413

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)C1(CCN(CCC(O)C2=CC=CC=C2)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H29NO3/c1-2-27-22(26)23(20-11-7-4-8-12-20)14-17-24(18-15-23)16-13-21(25)19-9-5-3-6-10-19/h3-12,21,25H,2,13-18H2,1H3

> <INCHI_KEY>
IPOPQVVNCFQFRK-UHFFFAOYSA-N

> <FORMULA>
C23H29NO3

> <MOLECULAR_WEIGHT>
367.489

> <EXACT_MASS>
367.214743798

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
41.904732477419

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 1-(3-hydroxy-3-phenylpropyl)-4-phenylpiperidine-4-carboxylate

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
3.6098983103333335

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.443496991163396

> <JCHEM_PKA_STRONGEST_BASIC>
8.618753930366063

> <JCHEM_POLAR_SURFACE_AREA>
49.769999999999996

> <JCHEM_REFRACTIVITY>
107.92420000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenoperidine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256413
     RDKit          3D
Phenoperidine
 56 58  0  0  0  0  0  0  0  0999 V2000
   -5.0491   -1.4923    2.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8667   -0.7038    2.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1935   -0.1140    1.5185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6442   -0.8614    0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7410   -2.1038    0.5502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9730   -0.1289   -0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9251    0.7762   -1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1807    0.2945   -1.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1061    1.0955   -2.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8249    2.4065   -2.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843    2.8920   -2.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420    2.0797   -1.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4560   -1.1674   -1.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3813   -1.9922   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7313   -1.2251   -0.4416 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456   -0.6905   -1.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6769    0.0343   -1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6514   -0.8481   -0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0621   -1.4122    0.7351 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990   -0.0143    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6999   -0.5291    0.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7782    0.2025    1.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9922    1.4808    0.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1142    2.0051    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0314    1.2633   -0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569   -0.2270    0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998    0.6660   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8837   -1.4686    2.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4358   -0.9602    1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7737   -2.5210    1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2560    0.1138    3.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1531   -1.3608    3.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4054   -0.7318   -1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0918    0.7235   -2.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5421    3.0528   -3.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3400    3.9189   -2.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790    2.5148   -1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3177   -1.8374   -1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1181   -0.7323   -2.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712   -2.7441   -0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0805   -2.5823   -1.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.0883   -2.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -1.5677   -2.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079    0.3303   -2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971    0.9563   -0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0133   -1.6880   -1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4578   -2.2692    0.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5065   -1.5362    1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4699   -0.1896    2.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8500    2.0495    1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2695    3.0052   -0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3382    1.6933   -1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1524   -0.7348    1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888    0.4215    0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0969    1.4110    0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3047    1.1348   -1.0088 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 15 26  1  0
 26 27  1  0
 27  6  1  0
 12  7  1  0
 25 20  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
M  END

HEADER    PROTEIN                                 23-JUN-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-JUN-17         0                                  
HETATM    1  C   UNK     0       1.397   3.304   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.870   1.857   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.860   0.677   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.183  -1.037   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.324  -1.950   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.657  -2.720   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.657  -4.260   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.324  -5.030   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       0.990  -4.260   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.990  -2.720   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.324  -6.570   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.990  -7.340   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.990  -8.880   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.324  -9.650   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.657  -8.880   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.991  -9.650   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.991 -11.190   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.657 -11.960   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.324 -11.190   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.344  -9.650   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.313  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.787   0.677   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.777   1.857   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.293   1.589   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.820   0.142   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.830  -1.037   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   11   22                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    9   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   14                                                            
CONECT   22    6   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0256413
HETATM    1  C1  UNL     1      -5.049  -1.492   2.068  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.867  -0.704   2.637  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.193  -0.114   1.518  1.00  0.00           O  
HETATM    4  C3  UNL     1      -2.644  -0.861   0.493  1.00  0.00           C  
HETATM    5  O2  UNL     1      -2.741  -2.104   0.550  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.973  -0.129  -0.612  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.925   0.776  -1.303  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.181   0.295  -1.655  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.106   1.095  -2.295  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.825   2.406  -2.612  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.584   2.892  -2.266  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.642   2.080  -1.616  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.456  -1.167  -1.588  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.381  -1.992  -0.985  1.00  0.00           C  
HETATM   15  N1  UNL     1       0.731  -1.225  -0.442  1.00  0.00           N  
HETATM   16  C13 UNL     1       1.446  -0.691  -1.561  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.677   0.034  -1.104  1.00  0.00           C  
HETATM   18  C15 UNL     1       3.651  -0.848  -0.387  1.00  0.00           C  
HETATM   19  O3  UNL     1       3.062  -1.412   0.735  1.00  0.00           O  
HETATM   20  C16 UNL     1       4.799  -0.014   0.069  1.00  0.00           C  
HETATM   21  C17 UNL     1       5.700  -0.529   0.999  1.00  0.00           C  
HETATM   22  C18 UNL     1       6.778   0.203   1.458  1.00  0.00           C  
HETATM   23  C19 UNL     1       6.992   1.481   0.999  1.00  0.00           C  
HETATM   24  C20 UNL     1       6.114   2.005   0.081  1.00  0.00           C  
HETATM   25  C21 UNL     1       5.031   1.263  -0.376  1.00  0.00           C  
HETATM   26  C22 UNL     1       0.257  -0.227   0.498  1.00  0.00           C  
HETATM   27  C23 UNL     1      -0.800   0.666  -0.129  1.00  0.00           C  
HETATM   28  H1  UNL     1      -5.884  -1.469   2.802  1.00  0.00           H  
HETATM   29  H2  UNL     1      -5.436  -0.960   1.164  1.00  0.00           H  
HETATM   30  H3  UNL     1      -4.774  -2.521   1.835  1.00  0.00           H  
HETATM   31  H4  UNL     1      -4.256   0.114   3.263  1.00  0.00           H  
HETATM   32  H5  UNL     1      -3.153  -1.361   3.131  1.00  0.00           H  
HETATM   33  H6  UNL     1      -4.405  -0.732  -1.409  1.00  0.00           H  
HETATM   34  H7  UNL     1      -6.092   0.724  -2.574  1.00  0.00           H  
HETATM   35  H8  UNL     1      -5.542   3.053  -3.116  1.00  0.00           H  
HETATM   36  H9  UNL     1      -3.340   3.919  -2.505  1.00  0.00           H  
HETATM   37  H10 UNL     1      -1.679   2.515  -1.363  1.00  0.00           H  
HETATM   38  H11 UNL     1      -2.318  -1.837  -1.813  1.00  0.00           H  
HETATM   39  H12 UNL     1      -1.118  -0.732  -2.539  1.00  0.00           H  
HETATM   40  H13 UNL     1      -0.671  -2.744  -0.257  1.00  0.00           H  
HETATM   41  H14 UNL     1       0.081  -2.582  -1.835  1.00  0.00           H  
HETATM   42  H15 UNL     1       0.785  -0.088  -2.186  1.00  0.00           H  
HETATM   43  H16 UNL     1       1.786  -1.568  -2.192  1.00  0.00           H  
HETATM   44  H17 UNL     1       3.208   0.330  -2.067  1.00  0.00           H  
HETATM   45  H18 UNL     1       2.497   0.956  -0.554  1.00  0.00           H  
HETATM   46  H19 UNL     1       4.013  -1.688  -1.027  1.00  0.00           H  
HETATM   47  H20 UNL     1       3.458  -2.269   0.992  1.00  0.00           H  
HETATM   48  H21 UNL     1       5.507  -1.536   1.342  1.00  0.00           H  
HETATM   49  H22 UNL     1       7.470  -0.190   2.171  1.00  0.00           H  
HETATM   50  H23 UNL     1       7.850   2.050   1.370  1.00  0.00           H  
HETATM   51  H24 UNL     1       6.270   3.005  -0.287  1.00  0.00           H  
HETATM   52  H25 UNL     1       4.338   1.693  -1.106  1.00  0.00           H  
HETATM   53  H26 UNL     1      -0.152  -0.735   1.373  1.00  0.00           H  
HETATM   54  H27 UNL     1       1.089   0.422   0.777  1.00  0.00           H  
HETATM   55  H28 UNL     1      -1.097   1.411   0.632  1.00  0.00           H  
HETATM   56  H29 UNL     1      -0.305   1.135  -1.009  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   13   27
CONECT    7    8    8   12
CONECT    8    9   33
CONECT    9   10   10   34
CONECT   10   11   35
CONECT   11   12   12   36
CONECT   12   37
CONECT   13   14   38   39
CONECT   14   15   40   41
CONECT   15   16   26
CONECT   16   17   42   43
CONECT   17   18   44   45
CONECT   18   19   20   46
CONECT   19   47
CONECT   20   21   21   25
CONECT   21   22   48
CONECT   22   23   23   49
CONECT   23   24   50
CONECT   24   25   25   51
CONECT   25   52
CONECT   26   27   53   54
CONECT   27   55   56
END

HMDB0256413
     RDKit          3D
Phenoperidine
 56 58  0  0  0  0  0  0  0  0999 V2000
   -5.0491   -1.4923    2.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8667   -0.7038    2.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1935   -0.1140    1.5185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6442   -0.8614    0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7410   -2.1038    0.5502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9730   -0.1289   -0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9251    0.7762   -1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1807    0.2945   -1.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1061    1.0955   -2.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8249    2.4065   -2.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843    2.8920   -2.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420    2.0797   -1.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4560   -1.1674   -1.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3813   -1.9922   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7313   -1.2251   -0.4416 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456   -0.6905   -1.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6769    0.0343   -1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6514   -0.8481   -0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0621   -1.4122    0.7351 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990   -0.0143    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6999   -0.5291    0.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7782    0.2025    1.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9922    1.4808    0.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1142    2.0051    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0314    1.2633   -0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569   -0.2270    0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998    0.6660   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8837   -1.4686    2.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4358   -0.9602    1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7737   -2.5210    1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2560    0.1138    3.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1531   -1.3608    3.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4054   -0.7318   -1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0918    0.7235   -2.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5421    3.0528   -3.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3400    3.9189   -2.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790    2.5148   -1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3177   -1.8374   -1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1181   -0.7323   -2.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712   -2.7441   -0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0805   -2.5823   -1.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.0883   -2.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -1.5677   -2.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079    0.3303   -2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971    0.9563   -0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0133   -1.6880   -1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4578   -2.2692    0.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5065   -1.5362    1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4699   -0.1896    2.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8500    2.0495    1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2695    3.0052   -0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3382    1.6933   -1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1524   -0.7348    1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888    0.4215    0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0969    1.4110    0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3047    1.1348   -1.0088 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 15 26  1  0
 26 27  1  0
 27  6  1  0
 12  7  1  0
 25 20  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
R 1406	HMDB
Fenoperidine	HMDB
Hydrochloride, phenoperidine	HMDB
Lealgin	HMDB
Operidine	HMDB
Phenoperidine hydrochloride	HMDB
Ethyl 1-(3-hydroxy-3-phenylpropyl)-4-phenylpiperidine-4-carboxylic acid	HMDB

Chemical Formula

C₂₃H₂₉NO₃

Average Molecular Weight

367.489

Monoisotopic Molecular Weight

367.214743798

IUPAC Name

ethyl 1-(3-hydroxy-3-phenylpropyl)-4-phenylpiperidine-4-carboxylate

Traditional Name

phenoperidine

CAS Registry Number

Not Available

SMILES

CCOC(=O)C1(CCN(CCC(O)C2=CC=CC=C2)CC1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C23H29NO3/c1-2-27-22(26)23(20-11-7-4-8-12-20)14-17-24(18-15-23)16-13-21(25)19-9-5-3-6-10-19/h3-12,21,25H,2,13-18H2,1H3

InChI Key

IPOPQVVNCFQFRK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpiperidines. Phenylpiperidines are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Phenylpiperidines

Direct Parent

Phenylpiperidines

Alternative Parents

Substituents

Phenylpiperidine
Piperidinecarboxylic acid
Aralkylamine
Monocyclic benzene moiety
Benzenoid
1,3-aminoalcohol
Amino acid or derivatives
Carboxylic acid ester
Secondary alcohol
Tertiary amine
Tertiary aliphatic amine
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Azacycle
Amine
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Alcohol
Carbonyl group
Organic oxide
Organopnictogen compound
Aromatic alcohol
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0256413)

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	3.66	ALOGPS
logP	3.61	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	14.44	ChemAxon
pKa (Strongest Basic)	8.62	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	8	ChemAxon
Refractivity	107.92 m³·mol⁻¹	ChemAxon
Polarizability	41.9 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	192.557	30932474
DeepCCS	[M-H]-	189.975	30932474
DeepCCS	[M-2H]-	224.616	30932474
DeepCCS	[M+Na]+	200.905	30932474
AllCCS	[M+H]+	191.5	32859911
AllCCS	[M+H-H2O]+	188.8	32859911
AllCCS	[M+NH4]+	194.0	32859911
AllCCS	[M+Na]+	194.7	32859911
AllCCS	[M-H]-	191.6	32859911
AllCCS	[M+Na-2H]-	191.8	32859911
AllCCS	[M+HCOO]-	192.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phenoperidine	CCOC(=O)C1(CCN(CCC(O)C2=CC=CC=C2)CC1)C1=CC=CC=C1	3396.0	Standard polar	33892256
Phenoperidine	CCOC(=O)C1(CCN(CCC(O)C2=CC=CC=C2)CC1)C1=CC=CC=C1	2632.6	Standard non polar	33892256
Phenoperidine	CCOC(=O)C1(CCN(CCC(O)C2=CC=CC=C2)CC1)C1=CC=CC=C1	2823.1	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 - Phenoperidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-1490000000-9ebe60e836a1b1186fb1	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phenoperidine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phenoperidine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phenoperidine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	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 - Phenoperidine 10V, Negative-QTOF	splash10-014i-0019000000-ca576fc278160ac5433a	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenoperidine 20V, Negative-QTOF	splash10-01e9-2369000000-7f89ae001c36b91242ca	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenoperidine 40V, Negative-QTOF	splash10-0m29-4940000000-71c586020e3198378f01	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenoperidine 10V, Positive-QTOF	splash10-0uxr-0019000000-37b50209e9055c7d01f0	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenoperidine 20V, Positive-QTOF	splash10-0v71-1679000000-584ca1f7f972c904c095	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenoperidine 40V, Positive-QTOF	splash10-05w0-1920000000-fb45b749486628608caa	2017-07-26	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

DB13605

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10752

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Phenoperidine

METLIN ID

Not Available

PubChem Compound

11226

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 Phenoperidine (HMDB0256413)

MOL for HMDB0256413 (Phenoperidine)

3D MOL for HMDB0256413 (Phenoperidine)

3D SDF for HMDB0256413 (Phenoperidine)

3D-SDF for HMDB0256413 (Phenoperidine)

PDB for HMDB0256413 (Phenoperidine)

3D PDB for HMDB0256413 (Phenoperidine)

SMILES for HMDB0256413 (Phenoperidine)

INCHI for HMDB0256413 (Phenoperidine)

Structure for HMDB0256413 (Phenoperidine)

3D Structure for HMDB0256413 (Phenoperidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra