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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:20:04 UTC

Update Date

2021-09-26 23:07:57 UTC

HMDB ID

HMDB0254148

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Lofentanilum

Description

Lofentanilum belongs to the class of organic compounds known as fentanyls. Fentanyls are compounds containing the fentanyl moiety or a derivative, which is based on a N-(1-(2-phenylethyl)-4-piperidinyl)-N-phenylpropanamide skeleton. Based on a literature review very few articles have been published on Lofentanilum. This compound has been identified in human blood as reported by (PMID: 31557052 ). Lofentanilum is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Lofentanilum 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


  Mrv1652309112115202D          

 30 32  0  0  0  0            999 V2000
   -0.6804   -4.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340   -4.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485   -4.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485   -3.4200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630   -4.6575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630   -5.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774   -5.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774   -6.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630   -7.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485   -6.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485   -5.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774   -4.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6471   -3.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293   -2.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418   -2.6945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2721   -3.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9899   -4.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5202   -4.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0239   -1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4936   -1.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7758   -0.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455    0.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5277    0.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3401    1.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8704    0.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5883   -0.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4596   -5.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2721   -5.1635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293   -5.6522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168   -5.5090    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  5 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  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 12 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END

HMDB0254148
     RDKit          3D
Lofentanilum
 62 64  0  0  0  0  0  0  0  0999 V2000
   -3.3746    1.5386    3.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5767    0.3665    2.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3178    0.0838    1.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989   -0.0818    2.4990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2293   -0.0010    0.3874 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4863    0.2518   -0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9032    1.5464   -0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1157    1.8188   -1.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9282    0.7677   -1.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5226   -0.5196   -1.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3099   -0.7798   -0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0268   -0.3086   -0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2874   -0.2787   -1.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3868   -0.6885   -2.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4502    0.1715   -2.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6898    0.2014   -3.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017    0.7524    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733    0.5497   -0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8207   -0.7342   -0.4239 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1237   -0.5701    0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -0.0411   -0.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4449    0.1170   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7605    1.3271    0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9774    1.4882    0.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9108    0.4896    1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6047   -0.7114    0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3720   -0.9016   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0130   -1.5320    0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4184   -1.6423   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1790   -2.5055    0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2805    2.1734    3.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5705    2.2267    3.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0662    1.1318    4.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4538    0.5088    1.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7622   -0.5682    3.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2641    2.3679   -0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3580    2.8587   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8584    1.0325   -2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1575   -1.3248   -1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9907   -1.7923   -0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3654    1.0375   -4.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6902    0.2813   -4.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1463   -0.7397   -4.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2537    0.6258    1.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4236    1.7734   -0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9632    1.3784   -0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    0.7714   -1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4414   -1.5808    0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0006    0.1060    1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7674    0.9277   -1.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1591   -0.7948   -1.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0277    2.1271    0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2057    2.4402    1.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8700    0.6656    1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3125   -1.5254    0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1313   -1.8571   -0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0801   -1.1751    1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4232   -2.5632    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3233   -2.2564   -0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2037   -3.5681    0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6145   -2.6347    1.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2254   -2.2282    1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 19 28  1  0
 28 29  1  0
 29 30  1  0
 11  6  1  0
 29 12  1  0
 27 22  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 23 52  1  0
 24 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
 30 61  1  0
 30 62  1  0
M  END


  Mrv1652309112115202D          

 30 32  0  0  0  0            999 V2000
   -0.6804   -4.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340   -4.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485   -4.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485   -3.4200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630   -4.6575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630   -5.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774   -5.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774   -6.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630   -7.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485   -6.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485   -5.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774   -4.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6471   -3.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293   -2.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418   -2.6945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2721   -3.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9899   -4.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5202   -4.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0239   -1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4936   -1.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7758   -0.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455    0.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5277    0.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3401    1.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8704    0.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5883   -0.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4596   -5.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2721   -5.1635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293   -5.6522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168   -5.5090    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  5 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  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 12 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254148

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC2=CC=CC=C2)CC1C)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C25H32N2O3/c1-4-23(28)27(22-13-9-6-10-14-22)25(24(29)30-3)16-18-26(19-20(25)2)17-15-21-11-7-5-8-12-21/h5-14,20H,4,15-19H2,1-3H3

> <INCHI_KEY>
IMYHGORQCPYVBZ-UHFFFAOYSA-N

> <FORMULA>
C25H32N2O3

> <MOLECULAR_WEIGHT>
408.542

> <EXACT_MASS>
408.241292898

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
45.73091650005239

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 3-methyl-1-(2-phenylethyl)-4-(N-phenylpropanamido)piperidine-4-carboxylate

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
4.146846621

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.35672672684067

> <JCHEM_POLAR_SURFACE_AREA>
49.85000000000001

> <JCHEM_REFRACTIVITY>
118.79240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lofentanyl

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254148
     RDKit          3D
Lofentanilum
 62 64  0  0  0  0  0  0  0  0999 V2000
   -3.3746    1.5386    3.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5767    0.3665    2.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3178    0.0838    1.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989   -0.0818    2.4990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2293   -0.0010    0.3874 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4863    0.2518   -0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9032    1.5464   -0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1157    1.8188   -1.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9282    0.7677   -1.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5226   -0.5196   -1.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3099   -0.7798   -0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0268   -0.3086   -0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2874   -0.2787   -1.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3868   -0.6885   -2.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4502    0.1715   -2.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6898    0.2014   -3.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017    0.7524    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733    0.5497   -0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8207   -0.7342   -0.4239 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1237   -0.5701    0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -0.0411   -0.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4449    0.1170   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7605    1.3271    0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9774    1.4882    0.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9108    0.4896    1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6047   -0.7114    0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3720   -0.9016   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0130   -1.5320    0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4184   -1.6423   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1790   -2.5055    0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2805    2.1734    3.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5705    2.2267    3.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0662    1.1318    4.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4538    0.5088    1.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7622   -0.5682    3.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2641    2.3679   -0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3580    2.8587   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8584    1.0325   -2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1575   -1.3248   -1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9907   -1.7923   -0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3654    1.0375   -4.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6902    0.2813   -4.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1463   -0.7397   -4.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2537    0.6258    1.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4236    1.7734   -0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9632    1.3784   -0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    0.7714   -1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4414   -1.5808    0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0006    0.1060    1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7674    0.9277   -1.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1591   -0.7948   -1.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0277    2.1271    0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2057    2.4402    1.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8700    0.6656    1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3125   -1.5254    0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1313   -1.8571   -0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0801   -1.1751    1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4232   -2.5632    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3233   -2.2564   -0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2037   -3.5681    0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6145   -2.6347    1.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2254   -2.2282    1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 19 28  1  0
 28 29  1  0
 29 30  1  0
 11  6  1  0
 29 12  1  0
 27 22  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 23 52  1  0
 24 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
 30 61  1  0
 30 62  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      -1.270  -7.924   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.064  -8.694   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.397  -7.924   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.397  -6.384   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       2.731  -8.694   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.731 -10.234   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.065 -11.004   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.065 -12.544   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.731 -13.314   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.397 -12.544   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.397 -11.004   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.065  -7.924   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.075  -6.744   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.601  -5.297   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       5.118  -5.030   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       6.108  -6.209   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.581  -7.657   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.571  -8.836   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.645  -3.583   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.655  -2.403   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.182  -0.956   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.192   0.224   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.718   1.671   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.235   1.939   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.225   0.759   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.698  -0.688   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.591  -9.371   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.108  -9.639   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.601 -10.551   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.085 -10.283   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   12                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    5   13   17   27                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17                                                            
CONECT   19   15   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   12   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0254148
HETATM    1  C1  UNL     1      -3.375   1.539   3.524  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.577   0.366   2.543  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.318   0.084   1.803  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.299  -0.082   2.499  1.00  0.00           O  
HETATM    5  N1  UNL     1      -2.229  -0.001   0.387  1.00  0.00           N  
HETATM    6  C4  UNL     1      -3.486   0.252  -0.279  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.903   1.546  -0.525  1.00  0.00           C  
HETATM    8  C6  UNL     1      -5.116   1.819  -1.150  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.928   0.768  -1.537  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.523  -0.520  -1.297  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.310  -0.780  -0.672  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.027  -0.309  -0.322  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.287  -0.279  -1.799  1.00  0.00           C  
HETATM   14  O2  UNL     1      -0.387  -0.688  -2.568  1.00  0.00           O  
HETATM   15  O3  UNL     1      -2.450   0.171  -2.360  1.00  0.00           O  
HETATM   16  C12 UNL     1      -2.690   0.201  -3.768  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.002   0.752   0.039  1.00  0.00           C  
HETATM   18  C14 UNL     1       1.273   0.550  -0.722  1.00  0.00           C  
HETATM   19  N2  UNL     1       1.821  -0.734  -0.424  1.00  0.00           N  
HETATM   20  C15 UNL     1       3.124  -0.570   0.174  1.00  0.00           C  
HETATM   21  C16 UNL     1       4.112  -0.041  -0.832  1.00  0.00           C  
HETATM   22  C17 UNL     1       5.445   0.117  -0.192  1.00  0.00           C  
HETATM   23  C18 UNL     1       5.760   1.327   0.401  1.00  0.00           C  
HETATM   24  C19 UNL     1       6.977   1.488   0.991  1.00  0.00           C  
HETATM   25  C20 UNL     1       7.911   0.490   1.020  1.00  0.00           C  
HETATM   26  C21 UNL     1       7.605  -0.711   0.436  1.00  0.00           C  
HETATM   27  C22 UNL     1       6.372  -0.902  -0.171  1.00  0.00           C  
HETATM   28  C23 UNL     1       1.013  -1.532   0.460  1.00  0.00           C  
HETATM   29  C24 UNL     1      -0.418  -1.642  -0.032  1.00  0.00           C  
HETATM   30  C25 UNL     1      -1.179  -2.506   0.932  1.00  0.00           C  
HETATM   31  H1  UNL     1      -4.280   2.173   3.596  1.00  0.00           H  
HETATM   32  H2  UNL     1      -2.570   2.227   3.137  1.00  0.00           H  
HETATM   33  H3  UNL     1      -3.066   1.132   4.492  1.00  0.00           H  
HETATM   34  H4  UNL     1      -4.454   0.509   1.915  1.00  0.00           H  
HETATM   35  H5  UNL     1      -3.762  -0.568   3.164  1.00  0.00           H  
HETATM   36  H6  UNL     1      -3.264   2.368  -0.220  1.00  0.00           H  
HETATM   37  H7  UNL     1      -5.358   2.859  -1.300  1.00  0.00           H  
HETATM   38  H8  UNL     1      -6.858   1.032  -2.020  1.00  0.00           H  
HETATM   39  H9  UNL     1      -6.157  -1.325  -1.603  1.00  0.00           H  
HETATM   40  H10 UNL     1      -3.991  -1.792  -0.485  1.00  0.00           H  
HETATM   41  H11 UNL     1      -3.365   1.037  -4.040  1.00  0.00           H  
HETATM   42  H12 UNL     1      -1.690   0.281  -4.283  1.00  0.00           H  
HETATM   43  H13 UNL     1      -3.146  -0.740  -4.124  1.00  0.00           H  
HETATM   44  H14 UNL     1       0.254   0.626   1.102  1.00  0.00           H  
HETATM   45  H15 UNL     1      -0.424   1.773  -0.052  1.00  0.00           H  
HETATM   46  H16 UNL     1       1.963   1.378  -0.350  1.00  0.00           H  
HETATM   47  H17 UNL     1       1.208   0.771  -1.808  1.00  0.00           H  
HETATM   48  H18 UNL     1       3.441  -1.581   0.563  1.00  0.00           H  
HETATM   49  H19 UNL     1       3.001   0.106   1.048  1.00  0.00           H  
HETATM   50  H20 UNL     1       3.767   0.928  -1.190  1.00  0.00           H  
HETATM   51  H21 UNL     1       4.159  -0.795  -1.664  1.00  0.00           H  
HETATM   52  H22 UNL     1       5.028   2.127   0.382  1.00  0.00           H  
HETATM   53  H23 UNL     1       7.206   2.440   1.446  1.00  0.00           H  
HETATM   54  H24 UNL     1       8.870   0.666   1.503  1.00  0.00           H  
HETATM   55  H25 UNL     1       8.313  -1.525   0.438  1.00  0.00           H  
HETATM   56  H26 UNL     1       6.131  -1.857  -0.634  1.00  0.00           H  
HETATM   57  H27 UNL     1       1.080  -1.175   1.490  1.00  0.00           H  
HETATM   58  H28 UNL     1       1.423  -2.563   0.442  1.00  0.00           H  
HETATM   59  H29 UNL     1      -0.323  -2.256  -0.987  1.00  0.00           H  
HETATM   60  H30 UNL     1      -1.204  -3.568   0.527  1.00  0.00           H  
HETATM   61  H31 UNL     1      -0.614  -2.635   1.894  1.00  0.00           H  
HETATM   62  H32 UNL     1      -2.225  -2.228   1.063  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   34   35
CONECT    3    4    4    5
CONECT    5    6   12
CONECT    6    7    7   11
CONECT    7    8   36
CONECT    8    9    9   37
CONECT    9   10   38
CONECT   10   11   11   39
CONECT   11   40
CONECT   12   13   17   29
CONECT   13   14   14   15
CONECT   15   16
CONECT   16   41   42   43
CONECT   17   18   44   45
CONECT   18   19   46   47
CONECT   19   20   28
CONECT   20   21   48   49
CONECT   21   22   50   51
CONECT   22   23   23   27
CONECT   23   24   52
CONECT   24   25   25   53
CONECT   25   26   54
CONECT   26   27   27   55
CONECT   27   56
CONECT   28   29   57   58
CONECT   29   30   59
CONECT   30   60   61   62
END

HMDB0254148
     RDKit          3D
Lofentanilum
 62 64  0  0  0  0  0  0  0  0999 V2000
   -3.3746    1.5386    3.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5767    0.3665    2.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3178    0.0838    1.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989   -0.0818    2.4990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2293   -0.0010    0.3874 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4863    0.2518   -0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9032    1.5464   -0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1157    1.8188   -1.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9282    0.7677   -1.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5226   -0.5196   -1.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3099   -0.7798   -0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9632    1.3784   -0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    0.7714   -1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4414   -1.5808    0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Lofentanil	MeSH
Lofentanil oxalate	MeSH
Lofentanil oxalate, (cis-(+))-isomer	MeSH
Lofentanil oxalate, (cis-(-))-isomer	MeSH
Lofentanil, (cis)-(+)-isomer	MeSH
Lofentanil, cis-(+-)-isomer	MeSH
Lofentanil, cis-(-)-isomer	MeSH
Lofentanil, trans-(+-)-isomer	MeSH

Chemical Formula

C₂₅H₃₂N₂O₃

Average Molecular Weight

408.542

Monoisotopic Molecular Weight

408.241292898

IUPAC Name

methyl 3-methyl-1-(2-phenylethyl)-4-(N-phenylpropanamido)piperidine-4-carboxylate

Traditional Name

lofentanyl

CAS Registry Number

Not Available

SMILES

CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC2=CC=CC=C2)CC1C)C(=O)OC

InChI Identifier

InChI=1S/C25H32N2O3/c1-4-23(28)27(22-13-9-6-10-14-22)25(24(29)30-3)16-18-26(19-20(25)2)17-15-21-11-7-5-8-12-21/h5-14,20H,4,15-19H2,1-3H3

InChI Key

IMYHGORQCPYVBZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fentanyls. Fentanyls are compounds containing the fentanyl moiety or a derivative, which is based on a N-(1-(2-phenylethyl)-4-piperidinyl)-N-phenylpropanamide skeleton.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Fentanyls

Direct Parent

Fentanyls

Alternative Parents

Substituents

Fentanyl
Alpha-amino acid or derivatives
Phenethylamine
Piperidinecarboxylic acid
Anilide
Aralkylamine
Benzenoid
Monocyclic benzene moiety
Methyl ester
Tertiary carboxylic acid amide
Amino acid or derivatives
Tertiary aliphatic amine
Tertiary amine
Carboxamide group
Carboxylic acid ester
Azacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Carbonyl group
Amine
Hydrocarbon derivative
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

piperidines (CHEBI:61095 )
tertiary amino compound (CHEBI:61095 )
methyl ester (CHEBI:61095 )
carboxamide (CHEBI:61095 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	3.93	ALOGPS
logP	4.15	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	8.36	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	49.85 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	118.79 m³·mol⁻¹	ChemAxon
Polarizability	45.73 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]+	201.329	30932474
DeepCCS	[M-H]-	198.971	30932474
DeepCCS	[M-2H]-	232.964	30932474
DeepCCS	[M+Na]+	208.192	30932474
AllCCS	[M+H]+	201.6	32859911
AllCCS	[M+H-H2O]+	199.1	32859911
AllCCS	[M+NH4]+	203.8	32859911
AllCCS	[M+Na]+	204.4	32859911
AllCCS	[M-H]-	199.3	32859911
AllCCS	[M+Na-2H]-	199.9	32859911
AllCCS	[M+HCOO]-	200.8	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lofentanilum GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-6395000000-6dda8ac5152578a447e6	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lofentanilum GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lofentanilum 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 - Lofentanilum 10V, Positive-QTOF	splash10-0a4i-0000900000-ffcf04bd26c4ceece36b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lofentanilum 20V, Positive-QTOF	splash10-0a4i-1344900000-b2eedbbdbd50adc84e91	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lofentanilum 40V, Positive-QTOF	splash10-054o-5792000000-1c8ee3db6af14c818d24	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lofentanilum 10V, Negative-QTOF	splash10-0a4i-0001900000-66bd757269d9c6875fc8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lofentanilum 20V, Negative-QTOF	splash10-0a4m-3059300000-ae3030d0e22277bf6185	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lofentanilum 40V, Negative-QTOF	splash10-0006-7962000000-ee76d96a067dc45662c4	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

110226

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

123642

PDB ID

Not Available

ChEBI ID

61095

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 Lofentanilum (HMDB0254148)

MOL for HMDB0254148 (Lofentanilum)

3D MOL for HMDB0254148 (Lofentanilum)

3D SDF for HMDB0254148 (Lofentanilum)

3D-SDF for HMDB0254148 (Lofentanilum)

PDB for HMDB0254148 (Lofentanilum)

3D PDB for HMDB0254148 (Lofentanilum)

SMILES for HMDB0254148 (Lofentanilum)

INCHI for HMDB0254148 (Lofentanilum)

Structure for HMDB0254148 (Lofentanilum)

3D Structure for HMDB0254148 (Lofentanilum)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra