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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:50:31 UTC

Update Date

2021-09-26 23:11:06 UTC

HMDB ID

HMDB0255884

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ocfentanil

Description

N-(2-fluorophenyl)-2-methoxy-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution. N-(2-fluorophenyl)-2-methoxy-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide is a drug. Based on a literature review very few articles have been published on N-(2-fluorophenyl)-2-methoxy-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ocfentanil is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ocfentanil 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

  Mrv1572010141517042D          

 27 29  0  0  0  0            999 V2000
    1.0717    1.0312    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    1.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  1  0  0  0  0
  3 27  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 16  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0255884
     RDKit          3D
Ocfentanil
 54 56  0  0  0  0  0  0  0  0999 V2000
   -5.5650   -2.9969    1.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6564   -1.7306    1.6748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9800   -0.7409    1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5294   -0.9907    1.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9842   -1.9453    1.6717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6117   -0.1132    0.3624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1959    0.9795   -0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3835    0.9565   -1.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9509    2.0069   -2.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3584    3.1397   -1.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1805    3.1862   -0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6150    2.1284    0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4612    2.2439    1.6430 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1938   -0.3514    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562    0.7425    0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8911    0.9596    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5128   -0.2846   -0.1993 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8855   -0.3104   -0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300    0.0631    0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2089   -0.0470    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8622    1.0002   -0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1241    0.8775   -1.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7879   -0.3236   -1.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1538   -1.3862   -0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8921   -1.2578    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7186   -1.3220   -0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6818   -0.7809   -0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1976   -3.6459    1.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5801   -3.4558    1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0523   -3.0737    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3688   -0.6387   -0.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2135    0.2266    1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0733    0.0813   -2.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0900    1.9735   -3.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8145    3.9867   -2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5083    4.0941    0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0271   -1.2719    1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0803    0.4207    1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8727    1.6936    1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833    1.6084    0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6273    1.4544   -0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0706    0.3810   -1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1496   -1.3213   -0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7326   -0.6595    1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    1.0713    0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206    1.9547   -0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6016    1.7181   -1.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7934   -0.4471   -1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6950   -2.3153   -0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4069   -2.0858    0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475   -1.6264   -1.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6925   -2.2501   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6013    0.0545   -1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3042   -1.6300   -1.3529 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
 12 13  1  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 17 26  1  0
 26 27  1  0
 12  7  1  0
 27 14  1  0
 25 20  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 26 52  1  0
 27 53  1  0
 27 54  1  0
M  END

  Mrv1572010141517042D          

 27 29  0  0  0  0            999 V2000
    1.0717    1.0312    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    1.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  1  0  0  0  0
  3 27  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 16  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255884

> <DATABASE_NAME>
hmdb

> <SMILES>
COCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C22H27FN2O2/c1-27-17-22(26)25(21-10-6-5-9-20(21)23)19-12-15-24(16-13-19)14-11-18-7-3-2-4-8-18/h2-10,19H,11-17H2,1H3

> <INCHI_KEY>
NYISTOZKVCMVEL-UHFFFAOYSA-N

> <FORMULA>
C22H27FN2O2

> <MOLECULAR_WEIGHT>
370.468

> <EXACT_MASS>
370.20565628

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
41.0697816374969

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-fluorophenyl)-2-methoxy-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
3.083543095333334

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.808252223505967

> <JCHEM_PKA_STRONGEST_BASIC>
8.622274388628597

> <JCHEM_POLAR_SURFACE_AREA>
32.78

> <JCHEM_REFRACTIVITY>
105.52540000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ocfentanil

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0255884
     RDKit          3D
Ocfentanil
 54 56  0  0  0  0  0  0  0  0999 V2000
   -5.5650   -2.9969    1.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6564   -1.7306    1.6748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9800   -0.7409    1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5294   -0.9907    1.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9842   -1.9453    1.6717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6117   -0.1132    0.3624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1959    0.9795   -0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3835    0.9565   -1.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9509    2.0069   -2.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3584    3.1397   -1.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1805    3.1862   -0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6150    2.1284    0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4612    2.2439    1.6430 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1938   -0.3514    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562    0.7425    0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8911    0.9596    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5128   -0.2846   -0.1993 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8855   -0.3104   -0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300    0.0631    0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2089   -0.0470    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8622    1.0002   -0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1241    0.8775   -1.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7879   -0.3236   -1.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1538   -1.3862   -0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8921   -1.2578    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7186   -1.3220   -0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6818   -0.7809   -0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1976   -3.6459    1.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5801   -3.4558    1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0523   -3.0737    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3688   -0.6387   -0.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2135    0.2266    1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0733    0.0813   -2.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0900    1.9735   -3.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8145    3.9867   -2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5083    4.0941    0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0271   -1.2719    1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0803    0.4207    1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8727    1.6936    1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833    1.6084    0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6273    1.4544   -0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0706    0.3810   -1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1496   -1.3213   -0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7326   -0.6595    1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    1.0713    0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206    1.9547   -0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6016    1.7181   -1.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7934   -0.4471   -1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6950   -2.3153   -0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4069   -2.0858    0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475   -1.6264   -1.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6925   -2.2501   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6013    0.0545   -1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3042   -1.6300   -1.3529 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
 12 13  1  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 17 26  1  0
 26 27  1  0
 12  7  1  0
 27 14  1  0
 25 20  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 26 52  1  0
 27 53  1  0
 27 54  1  0
M  END

HEADER    PROTEIN                                 14-OCT-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-OCT-15         0                                  
HETATM    1  F   UNK     0       2.001   1.925   0.000  0.00  0.00           F+0
HETATM    2  O   UNK     0      -3.334   3.465   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      -3.334   6.545   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      -0.667  -1.155   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      -0.667   3.465   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -0.667   1.925   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.667   1.155   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.001   1.155   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.667  -0.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.001  -0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.667  -2.695   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.001  -3.465   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.667   4.235   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.001   4.235   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.001  -5.005   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.001   5.775   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.001   3.465   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.667   5.775   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.667  -5.775   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.334  -5.775   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.334   4.235   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.001   6.545   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.334   5.775   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.667  -7.315   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.334  -7.315   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.001  -8.085   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.334   8.085   0.000  0.00  0.00           C+0
CONECT    1   17                                                            
CONECT    2   14                                                            
CONECT    3   16   27                                                       
CONECT    4    9   10   11                                                  
CONECT    5    6   13   14                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    9                                                       
CONECT    8    6   10                                                       
CONECT    9    4    7                                                       
CONECT   10    4    8                                                       
CONECT   11    4   12                                                       
CONECT   12   11   15                                                       
CONECT   13    5   17   18                                                  
CONECT   14    2    5   16                                                  
CONECT   15   12   19   20                                                  
CONECT   16    3   14                                                       
CONECT   17    1   13   21                                                  
CONECT   18   13   22                                                       
CONECT   19   15   24                                                       
CONECT   20   15   25                                                       
CONECT   21   17   23                                                       
CONECT   22   18   23                                                       
CONECT   23   21   22                                                       
CONECT   24   19   26                                                       
CONECT   25   20   26                                                       
CONECT   26   24   25                                                       
CONECT   27    3                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0255884
HETATM    1  C1  UNL     1      -5.565  -2.997   1.173  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.656  -1.731   1.675  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.980  -0.741   1.021  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.529  -0.991   1.059  1.00  0.00           C  
HETATM    5  O2  UNL     1      -2.984  -1.945   1.672  1.00  0.00           O  
HETATM    6  N1  UNL     1      -2.612  -0.113   0.362  1.00  0.00           N  
HETATM    7  C4  UNL     1      -3.196   0.980  -0.327  1.00  0.00           C  
HETATM    8  C5  UNL     1      -3.383   0.957  -1.694  1.00  0.00           C  
HETATM    9  C6  UNL     1      -3.951   2.007  -2.384  1.00  0.00           C  
HETATM   10  C7  UNL     1      -4.358   3.140  -1.716  1.00  0.00           C  
HETATM   11  C8  UNL     1      -4.181   3.186  -0.349  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.615   2.128   0.303  1.00  0.00           C  
HETATM   13  F1  UNL     1      -3.461   2.244   1.643  1.00  0.00           F  
HETATM   14  C10 UNL     1      -1.194  -0.351   0.377  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.356   0.743   0.920  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.891   0.960   0.052  1.00  0.00           C  
HETATM   17  N2  UNL     1       1.513  -0.285  -0.199  1.00  0.00           N  
HETATM   18  C13 UNL     1       2.885  -0.310  -0.511  1.00  0.00           C  
HETATM   19  C14 UNL     1       3.830   0.063   0.607  1.00  0.00           C  
HETATM   20  C15 UNL     1       5.209  -0.047   0.025  1.00  0.00           C  
HETATM   21  C16 UNL     1       5.862   1.000  -0.585  1.00  0.00           C  
HETATM   22  C17 UNL     1       7.124   0.877  -1.125  1.00  0.00           C  
HETATM   23  C18 UNL     1       7.788  -0.324  -1.069  1.00  0.00           C  
HETATM   24  C19 UNL     1       7.154  -1.386  -0.463  1.00  0.00           C  
HETATM   25  C20 UNL     1       5.892  -1.258   0.074  1.00  0.00           C  
HETATM   26  C21 UNL     1       0.719  -1.322  -0.754  1.00  0.00           C  
HETATM   27  C22 UNL     1      -0.682  -0.781  -0.992  1.00  0.00           C  
HETATM   28  H1  UNL     1      -6.198  -3.646   1.844  1.00  0.00           H  
HETATM   29  H2  UNL     1      -4.580  -3.456   1.119  1.00  0.00           H  
HETATM   30  H3  UNL     1      -6.052  -3.074   0.159  1.00  0.00           H  
HETATM   31  H4  UNL     1      -5.369  -0.639  -0.017  1.00  0.00           H  
HETATM   32  H5  UNL     1      -5.213   0.227   1.535  1.00  0.00           H  
HETATM   33  H6  UNL     1      -3.073   0.081  -2.242  1.00  0.00           H  
HETATM   34  H7  UNL     1      -4.090   1.974  -3.456  1.00  0.00           H  
HETATM   35  H8  UNL     1      -4.814   3.987  -2.255  1.00  0.00           H  
HETATM   36  H9  UNL     1      -4.508   4.094   0.169  1.00  0.00           H  
HETATM   37  H10 UNL     1      -1.027  -1.272   1.012  1.00  0.00           H  
HETATM   38  H11 UNL     1       0.080   0.421   1.913  1.00  0.00           H  
HETATM   39  H12 UNL     1      -0.873   1.694   1.145  1.00  0.00           H  
HETATM   40  H13 UNL     1       1.583   1.608   0.621  1.00  0.00           H  
HETATM   41  H14 UNL     1       0.627   1.454  -0.898  1.00  0.00           H  
HETATM   42  H15 UNL     1       3.071   0.381  -1.364  1.00  0.00           H  
HETATM   43  H16 UNL     1       3.150  -1.321  -0.887  1.00  0.00           H  
HETATM   44  H17 UNL     1       3.733  -0.659   1.424  1.00  0.00           H  
HETATM   45  H18 UNL     1       3.639   1.071   0.990  1.00  0.00           H  
HETATM   46  H19 UNL     1       5.321   1.955  -0.622  1.00  0.00           H  
HETATM   47  H20 UNL     1       7.602   1.718  -1.595  1.00  0.00           H  
HETATM   48  H21 UNL     1       8.793  -0.447  -1.492  1.00  0.00           H  
HETATM   49  H22 UNL     1       7.695  -2.315  -0.434  1.00  0.00           H  
HETATM   50  H23 UNL     1       5.407  -2.086   0.545  1.00  0.00           H  
HETATM   51  H24 UNL     1       1.147  -1.626  -1.734  1.00  0.00           H  
HETATM   52  H25 UNL     1       0.693  -2.250  -0.141  1.00  0.00           H  
HETATM   53  H26 UNL     1      -0.601   0.054  -1.701  1.00  0.00           H  
HETATM   54  H27 UNL     1      -1.304  -1.630  -1.353  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4   31   32
CONECT    4    5    5    6
CONECT    6    7   14
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   13
CONECT   14   15   27   37
CONECT   15   16   38   39
CONECT   16   17   40   41
CONECT   17   18   26
CONECT   18   19   42   43
CONECT   19   20   44   45
CONECT   20   21   21   25
CONECT   21   22   46
CONECT   22   23   23   47
CONECT   23   24   48
CONECT   24   25   25   49
CONECT   25   50
CONECT   26   27   51   52
CONECT   27   53   54
END

HMDB0255884
     RDKit          3D
Ocfentanil
 54 56  0  0  0  0  0  0  0  0999 V2000
   -5.5650   -2.9969    1.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6564   -1.7306    1.6748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9800   -0.7409    1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5294   -0.9907    1.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9842   -1.9453    1.6717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6117   -0.1132    0.3624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1959    0.9795   -0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3835    0.9565   -1.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9509    2.0069   -2.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3584    3.1397   -1.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1805    3.1862   -0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6150    2.1284    0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4612    2.2439    1.6430 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1938   -0.3514    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562    0.7425    0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8911    0.9596    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5128   -0.2846   -0.1993 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8855   -0.3104   -0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300    0.0631    0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2089   -0.0470    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8622    1.0002   -0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1241    0.8775   -1.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7879   -0.3236   -1.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1538   -1.3862   -0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8921   -1.2578    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7186   -1.3220   -0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6818   -0.7809   -0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1976   -3.6459    1.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5801   -3.4558    1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0523   -3.0737    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3688   -0.6387   -0.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2135    0.2266    1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0733    0.0813   -2.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0900    1.9735   -3.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8145    3.9867   -2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5083    4.0941    0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0271   -1.2719    1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0803    0.4207    1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8727    1.6936    1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833    1.6084    0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6273    1.4544   -0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0706    0.3810   -1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1496   -1.3213   -0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7326   -0.6595    1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    1.0713    0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206    1.9547   -0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6016    1.7181   -1.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7934   -0.4471   -1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6950   -2.3153   -0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4069   -2.0858    0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475   -1.6264   -1.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6925   -2.2501   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6013    0.0545   -1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3042   -1.6300   -1.3529 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
 12 13  1  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 17 26  1  0
 26 27  1  0
 12  7  1  0
 27 14  1  0
 25 20  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 26 52  1  0
 27 53  1  0
 27 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(2-Phenylethyl)-4-(N-(2-fluorophenyl)methoxyacetamido)piperidine	MeSH

Chemical Formula

C₂₂H₂₇FN₂O₂

Average Molecular Weight

370.468

Monoisotopic Molecular Weight

370.20565628

IUPAC Name

N-(2-fluorophenyl)-2-methoxy-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide

Traditional Name

ocfentanil

CAS Registry Number

Not Available

SMILES

COCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1F

InChI Identifier

InChI=1S/C22H27FN2O2/c1-27-17-22(26)25(21-10-6-5-9-20(21)23)19-12-15-24(16-13-19)14-11-18-7-3-2-4-8-18/h2-10,19H,11-17H2,1H3

InChI Key

NYISTOZKVCMVEL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Anilides

Alternative Parents

Substituents

Anilide
Phenethylamine
Fluorobenzene
Halobenzene
Aralkylamine
Aryl fluoride
Aryl halide
Piperidine
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid derivative
Dialkyl ether
Ether
Azacycle
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Amine
Organic oxide
Carbonyl group
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	3.51	ALOGPS
logP	3.08	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	15.81	ChemAxon
pKa (Strongest Basic)	8.62	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	32.78 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	105.53 m³·mol⁻¹	ChemAxon
Polarizability	41.07 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	186.605	30932474
DeepCCS	[M-H]-	184.0	30932474
DeepCCS	[M-2H]-	218.664	30932474
DeepCCS	[M+Na]+	194.561	30932474
AllCCS	[M+H]+	190.2	32859911
AllCCS	[M+H-H2O]+	187.5	32859911
AllCCS	[M+NH4]+	192.6	32859911
AllCCS	[M+Na]+	193.3	32859911
AllCCS	[M-H]-	189.7	32859911
AllCCS	[M+Na-2H]-	190.0	32859911
AllCCS	[M+HCOO]-	190.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ocfentanil	COCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1F	3714.5	Standard polar	33892256
Ocfentanil	COCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1F	2799.1	Standard non polar	33892256
Ocfentanil	COCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1F	2828.5	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 - Ocfentanil GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4j-4390000000-3d5f78443812a6b1643e	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ocfentanil 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 - Ocfentanil 10V, Positive-QTOF	splash10-00di-0129000000-4ee267392c1dd50df6f4	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ocfentanil 20V, Positive-QTOF	splash10-0abi-3965000000-566c0b9bdf05cf6ee5f7	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ocfentanil 40V, Positive-QTOF	splash10-0a4l-3920000000-fd95a4ac638bc46f0275	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ocfentanil 10V, Negative-QTOF	splash10-014i-0019000000-c739dd941eb591d37fc1	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ocfentanil 20V, Negative-QTOF	splash10-014j-4379000000-a9b6c1ca234bff576fea	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ocfentanil 40V, Negative-QTOF	splash10-0006-5940000000-f717afc882197b7eaa9a	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

DB09176

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

54604

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

60575

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 Ocfentanil (HMDB0255884)

MOL for HMDB0255884 (Ocfentanil)

3D MOL for HMDB0255884 (Ocfentanil)

3D SDF for HMDB0255884 (Ocfentanil)

3D-SDF for HMDB0255884 (Ocfentanil)

PDB for HMDB0255884 (Ocfentanil)

3D PDB for HMDB0255884 (Ocfentanil)

SMILES for HMDB0255884 (Ocfentanil)

INCHI for HMDB0255884 (Ocfentanil)

Structure for HMDB0255884 (Ocfentanil)

3D Structure for HMDB0255884 (Ocfentanil)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra