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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 20:47:07 UTC

Update Date

2021-09-26 22:50:38 UTC

HMDB ID

HMDB0243534

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(+)-cis-3-Methylfentanyl

Description

3-Methylfentanyl, also known as 3-MF or mefentanyl, 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 a significant number of articles have been published on 3-Methylfentanyl. This compound has been identified in human blood as reported by (PMID: 31557052 ). (+)-cis-3-methylfentanyl is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (+)-cis-3-Methylfentanyl 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

1571
  Mrv0541 02231215342D          

 26 28  0  0  1  0            999 V2000
    1.6500    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.2688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 18  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0259588
     RDKit          3D
trans-3-Methylfentanyl
 56 58  0  0  0  0  0  0  0  0999 V2000
   -5.4803   -2.8465    0.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9064   -1.5028    0.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4309   -1.5694    0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9030   -2.6574    0.8942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6123   -0.4172    0.2398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3094    0.7583   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4537    1.8410    0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1489    2.9920    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7245    3.0827   -0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5962    2.0033   -1.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8979    0.8831   -1.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905   -0.5638    0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5235    0.3192    1.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9380    0.0423    1.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4392   -0.8665    0.3815 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8549   -0.9632    0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5952    0.2736    0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0586    0.1515    0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7909   -0.3407   -0.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1774   -0.4652   -0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7838   -0.0921    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087    0.3985    1.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6455    0.5319    1.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9351   -0.8341   -0.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5265   -0.4870   -1.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6514    0.8656   -1.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5041   -2.9819    0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8849   -3.6929    0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5276   -3.0379    1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2492   -0.7754    1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2607   -1.1552   -0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0208    1.8018    1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2497    3.8316    1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2707    3.9654   -1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0412    2.0574   -2.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8315    0.0842   -2.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9689   -1.6242    0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590    0.0645    2.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7596    1.4005    1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2457   -0.3728    2.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4457    1.0508    1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1927   -1.7932   -0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1046   -1.3022    1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3946    0.4140   -1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2908    1.1989    0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3758   -0.6452   -1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8167   -0.8390   -1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8498   -0.1715    0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4649    0.6945    2.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939    0.9044    2.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0386   -1.8630   -1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5497   -0.1784   -1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0857   -1.2148   -1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0888    1.5551   -0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2940    0.8272   -2.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3612    1.2601   -1.9178 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  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 15 24  1  0
 24 25  1  0
 25 26  1  0
 11  6  1  0
 25 12  1  0
 23 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  7 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
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
 26 56  1  0
M  END

1571
  Mrv0541 02231215342D          

 26 28  0  0  1  0            999 V2000
    1.6500    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.2688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 18  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243534

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-15-17-24(18-19(22)2)16-14-20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3

> <INCHI_KEY>
MLQRZXNZHAOCHQ-UHFFFAOYSA-N

> <FORMULA>
C23H30N2O

> <MOLECULAR_WEIGHT>
350.4971

> <EXACT_MASS>
350.235813592

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
41.642014395590074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[3-methyl-1-(2-phenylethyl)piperidin-4-yl]-N-phenylpropanamide

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
4.294822107666667

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.082512080964243

> <JCHEM_POLAR_SURFACE_AREA>
23.550000000000004

> <JCHEM_REFRACTIVITY>
107.89890000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylfentanyl

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0259588
     RDKit          3D
trans-3-Methylfentanyl
 56 58  0  0  0  0  0  0  0  0999 V2000
   -5.4803   -2.8465    0.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9064   -1.5028    0.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4309   -1.5694    0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9030   -2.6574    0.8942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6123   -0.4172    0.2398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3094    0.7583   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4537    1.8410    0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1489    2.9920    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7245    3.0827   -0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5962    2.0033   -1.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8979    0.8831   -1.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905   -0.5638    0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5235    0.3192    1.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9380    0.0423    1.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4392   -0.8665    0.3815 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8549   -0.9632    0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5952    0.2736    0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0586    0.1515    0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7909   -0.3407   -0.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1774   -0.4652   -0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7838   -0.0921    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087    0.3985    1.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6455    0.5319    1.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9351   -0.8341   -0.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5265   -0.4870   -1.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6514    0.8656   -1.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5041   -2.9819    0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8849   -3.6929    0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5276   -3.0379    1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2492   -0.7754    1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2607   -1.1552   -0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0208    1.8018    1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2497    3.8316    1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2707    3.9654   -1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0412    2.0574   -2.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8315    0.0842   -2.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9689   -1.6242    0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590    0.0645    2.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7596    1.4005    1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2457   -0.3728    2.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4457    1.0508    1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1927   -1.7932   -0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1046   -1.3022    1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3946    0.4140   -1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2908    1.1989    0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3758   -0.6452   -1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8167   -0.8390   -1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8498   -0.1715    0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4649    0.6945    2.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939    0.9044    2.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0386   -1.8630   -1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5497   -0.1784   -1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0857   -1.2148   -1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0888    1.5551   -0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2940    0.8272   -2.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3612    1.2601   -1.9178 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  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 15 24  1  0
 24 25  1  0
 25 26  1  0
 11  6  1  0
 25 12  1  0
 23 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  7 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
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
 26 56  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1571                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       3.080   4.235   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0       5.748  -0.385   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0       5.748   4.235   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       5.748   2.695   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.414   1.925   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.081   1.925   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.414   0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.081   0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.080   2.695   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.748  -1.925   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.414  -2.695   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.081   5.005   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.414   5.005   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.414   6.545   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.414  -4.235   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.081   6.545   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.415   4.235   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.080   7.315   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.415   7.315   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.748   5.005   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.748  -5.005   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.080  -5.005   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.748   6.545   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.748  -6.545   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.080  -6.545   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.414  -7.315   0.000  0.00  0.00           C+0
CONECT    1   13                                                            
CONECT    2    7    8   10                                                  
CONECT    3    4   12   13                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4    7    9                                                  
CONECT    6    4    8                                                       
CONECT    7    2    5                                                       
CONECT    8    2    6                                                       
CONECT    9    5                                                            
CONECT   10    2   11                                                       
CONECT   11   10   15                                                       
CONECT   12    3   16   17                                                  
CONECT   13    1    3   14                                                  
CONECT   14   13   18                                                       
CONECT   15   11   21   22                                                  
CONECT   16   12   19                                                       
CONECT   17   12   20                                                       
CONECT   18   14                                                            
CONECT   19   16   23                                                       
CONECT   20   17   23                                                       
CONECT   21   15   24                                                       
CONECT   22   15   25                                                       
CONECT   23   19   20                                                       
CONECT   24   21   26                                                       
CONECT   25   22   26                                                       
CONECT   26   24   25                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0243534
HETATM    1  C1  UNL     1      -4.253  -1.592  -3.688  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.106  -0.779  -2.427  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.704  -0.806  -1.923  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.820  -1.449  -2.524  1.00  0.00           O  
HETATM    5  N1  UNL     1      -2.378  -0.075  -0.728  1.00  0.00           N  
HETATM    6  C4  UNL     1      -3.443   0.644  -0.107  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.051   0.176   1.034  1.00  0.00           C  
HETATM    8  C6  UNL     1      -5.082   0.806   1.686  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.512   1.993   1.124  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.922   2.495  -0.027  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.892   1.829  -0.644  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.046  -0.116  -0.253  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.981  -0.812   1.091  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.467  -1.181   1.404  1.00  0.00           C  
HETATM   15  N2  UNL     1       1.318  -0.522   0.395  1.00  0.00           N  
HETATM   16  C13 UNL     1       2.683  -0.773   0.754  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.668  -0.192  -0.206  1.00  0.00           C  
HETATM   18  C15 UNL     1       5.073  -0.485   0.180  1.00  0.00           C  
HETATM   19  C16 UNL     1       5.635  -1.647  -0.334  1.00  0.00           C  
HETATM   20  C17 UNL     1       6.932  -1.976  -0.014  1.00  0.00           C  
HETATM   21  C18 UNL     1       7.688  -1.171   0.810  1.00  0.00           C  
HETATM   22  C19 UNL     1       7.153  -0.020   1.328  1.00  0.00           C  
HETATM   23  C20 UNL     1       5.834   0.313   1.002  1.00  0.00           C  
HETATM   24  C21 UNL     1       1.026   0.874   0.488  1.00  0.00           C  
HETATM   25  C22 UNL     1      -0.313   1.199  -0.206  1.00  0.00           C  
HETATM   26  C23 UNL     1      -0.973   2.260   0.605  1.00  0.00           C  
HETATM   27  H1  UNL     1      -4.220  -0.903  -4.571  1.00  0.00           H  
HETATM   28  H2  UNL     1      -5.210  -2.135  -3.748  1.00  0.00           H  
HETATM   29  H3  UNL     1      -3.381  -2.276  -3.832  1.00  0.00           H  
HETATM   30  H4  UNL     1      -4.387   0.281  -2.573  1.00  0.00           H  
HETATM   31  H5  UNL     1      -4.812  -1.172  -1.652  1.00  0.00           H  
HETATM   32  H6  UNL     1      -3.692  -0.771   1.458  1.00  0.00           H  
HETATM   33  H7  UNL     1      -5.561   0.448   2.577  1.00  0.00           H  
HETATM   34  H8  UNL     1      -6.324   2.553   1.579  1.00  0.00           H  
HETATM   35  H9  UNL     1      -5.291   3.438  -0.440  1.00  0.00           H  
HETATM   36  H10 UNL     1      -3.419   2.222  -1.556  1.00  0.00           H  
HETATM   37  H11 UNL     1      -0.434  -0.762  -0.950  1.00  0.00           H  
HETATM   38  H12 UNL     1      -1.418  -0.181   1.872  1.00  0.00           H  
HETATM   39  H13 UNL     1      -1.553  -1.753   1.015  1.00  0.00           H  
HETATM   40  H14 UNL     1       0.623  -2.276   1.380  1.00  0.00           H  
HETATM   41  H15 UNL     1       0.731  -0.757   2.392  1.00  0.00           H  
HETATM   42  H16 UNL     1       2.903  -0.469   1.811  1.00  0.00           H  
HETATM   43  H17 UNL     1       2.800  -1.896   0.778  1.00  0.00           H  
HETATM   44  H18 UNL     1       3.594   0.898  -0.347  1.00  0.00           H  
HETATM   45  H19 UNL     1       3.498  -0.632  -1.212  1.00  0.00           H  
HETATM   46  H20 UNL     1       5.074  -2.311  -0.988  1.00  0.00           H  
HETATM   47  H21 UNL     1       7.365  -2.890  -0.424  1.00  0.00           H  
HETATM   48  H22 UNL     1       8.701  -1.443   1.050  1.00  0.00           H  
HETATM   49  H23 UNL     1       7.680   0.655   1.975  1.00  0.00           H  
HETATM   50  H24 UNL     1       5.394   1.200   1.389  1.00  0.00           H  
HETATM   51  H25 UNL     1       1.774   1.564   0.099  1.00  0.00           H  
HETATM   52  H26 UNL     1       0.910   1.105   1.585  1.00  0.00           H  
HETATM   53  H27 UNL     1      -0.044   1.484  -1.234  1.00  0.00           H  
HETATM   54  H28 UNL     1      -1.326   3.046  -0.120  1.00  0.00           H  
HETATM   55  H29 UNL     1      -1.747   1.923   1.291  1.00  0.00           H  
HETATM   56  H30 UNL     1      -0.229   2.819   1.247  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4    4    5
CONECT    5    6   12
CONECT    6    7    7   11
CONECT    7    8   32
CONECT    8    9    9   33
CONECT    9   10   34
CONECT   10   11   11   35
CONECT   11   36
CONECT   12   13   25   37
CONECT   13   14   38   39
CONECT   14   15   40   41
CONECT   15   16   24
CONECT   16   17   42   43
CONECT   17   18   44   45
CONECT   18   19   19   23
CONECT   19   20   46
CONECT   20   21   21   47
CONECT   21   22   48
CONECT   22   23   23   49
CONECT   23   50
CONECT   24   25   51   52
CONECT   25   26   53
CONECT   26   54   55   56
END

HMDB0259588
     RDKit          3D
trans-3-Methylfentanyl
 56 58  0  0  0  0  0  0  0  0999 V2000
   -5.4803   -2.8465    0.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9064   -1.5028    0.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4309   -1.5694    0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9030   -2.6574    0.8942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6123   -0.4172    0.2398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3094    0.7583   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4537    1.8410    0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1489    2.9920    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7245    3.0827   -0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5962    2.0033   -1.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8979    0.8831   -1.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905   -0.5638    0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5235    0.3192    1.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9380    0.0423    1.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4392   -0.8665    0.3815 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8549   -0.9632    0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5952    0.2736    0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0586    0.1515    0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7909   -0.3407   -0.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1774   -0.4652   -0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7838   -0.0921    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087    0.3985    1.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6455    0.5319    1.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9351   -0.8341   -0.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5265   -0.4870   -1.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6514    0.8656   -1.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5041   -2.9819    0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8849   -3.6929    0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5276   -3.0379    1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2492   -0.7754    1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2607   -1.1552   -0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0208    1.8018    1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2497    3.8316    1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2707    3.9654   -1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0412    2.0574   -2.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8315    0.0842   -2.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9689   -1.6242    0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590    0.0645    2.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7596    1.4005    1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2457   -0.3728    2.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4457    1.0508    1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1927   -1.7932   -0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1046   -1.3022    1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3946    0.4140   -1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2908    1.1989    0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3758   -0.6452   -1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8167   -0.8390   -1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8498   -0.1715    0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4649    0.6945    2.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939    0.9044    2.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0386   -1.8630   -1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5497   -0.1784   -1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0857   -1.2148   -1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0888    1.5551   -0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2940    0.8272   -2.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3612    1.2601   -1.9178 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  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 15 24  1  0
 24 25  1  0
 25 26  1  0
 11  6  1  0
 25 12  1  0
 23 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  7 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
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
 26 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-MF	ChEBI
alpha-Methylfentanyl	ChEBI
Mefentanyl	ChEBI
N-(3-Methyl-1-(2-phenylethyl)-4-piperidinyl)-N-phenylpropanamide	ChEBI
a-Methylfentanyl	Generator
Α-methylfentanyl	Generator
3-Methyl-fentanyl	MeSH, HMDB
3-Methylfentanyl monohydrochloride	MeSH, HMDB
3-Methylfentanyl monohydrochloride, (cis)-isomer	MeSH, HMDB
3-Methylfentanyl mononitrate, (cis)-(+)-isomer	MeSH, HMDB
3-Methylfentanyl oxalate (1:1), (cis)-(+-)-isomer	MeSH, HMDB
3-Methylfentanyl oxalate (1:1), (cis)-(-)-isomer	MeSH, HMDB
3-Methylfentanyl oxalate (1:1), (trans)-(+)-isomer	MeSH, HMDB
3-Methylfentanyl oxalate (1:1), (trans)-(+-)-isomer	MeSH, HMDB
3-Methylfentanyl, (cis)-(+)-isomer	MeSH, HMDB
3-Methylfentanyl, (cis)-(-)-isomer	MeSH, HMDB
3-Methylfentanyl, (cis)-isomer	MeSH, HMDB
3-Methylfentanyl, (trans)-(+-)-isomer	MeSH, HMDB
3-Methylfentanyl hydrochloride	MeSH, HMDB
3-Methylfentanyl	MeSH, HMDB

Chemical Formula

C₂₃H₃₀N₂O

Average Molecular Weight

350.4971

Monoisotopic Molecular Weight

350.235813592

IUPAC Name

N-[3-methyl-1-(2-phenylethyl)piperidin-4-yl]-N-phenylpropanamide

Traditional Name

3-methylfentanyl

CAS Registry Number

Not Available

SMILES

CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1C)C1=CC=CC=C1

InChI Identifier

InChI=1S/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-15-17-24(18-19(22)2)16-14-20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3

InChI Key

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

piperidines (CHEBI:61092 )
monocarboxylic acid amide (CHEBI:61092 )

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	4.29	ALOGPS
logP	4.29	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	9.08	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	23.55 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	107.9 m³·mol⁻¹	ChemAxon
Polarizability	41.64 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]+	182.407	30932474
DeepCCS	[M-H]-	180.049	30932474
DeepCCS	[M-2H]-	214.117	30932474
DeepCCS	[M+Na]+	189.43	30932474
AllCCS	[M+H]+	190.5	32859911
AllCCS	[M+H-H2O]+	187.7	32859911
AllCCS	[M+NH4]+	193.1	32859911
AllCCS	[M+Na]+	193.8	32859911
AllCCS	[M-H]-	189.6	32859911
AllCCS	[M+Na-2H]-	189.8	32859911
AllCCS	[M+HCOO]-	190.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.9952 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.06 minutes	32390414

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(+)-cis-3-Methylfentanyl	CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1C)C1=CC=CC=C1	2868.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-cis-3-Methylfentanyl GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-5490000000-ed10d836e3b1b5911258	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-cis-3-Methylfentanyl GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-cis-3-Methylfentanyl GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-cis-3-Methylfentanyl 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 - (+)-cis-3-Methylfentanyl 10V, Positive-QTOF	splash10-0udi-1149000000-db785e990dac360087cf	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-cis-3-Methylfentanyl 20V, Positive-QTOF	splash10-0pb9-5793000000-8e47b10c7148ecdb2e12	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-cis-3-Methylfentanyl 40V, Positive-QTOF	splash10-0a4i-4910000000-83c42e70961a1ee97beb	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-cis-3-Methylfentanyl 10V, Negative-QTOF	splash10-0002-0019000000-12ecb312560ea70c533c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-cis-3-Methylfentanyl 20V, Negative-QTOF	splash10-0005-3398000000-8c26e7a1136a07076b6f	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-cis-3-Methylfentanyl 40V, Negative-QTOF	splash10-000l-6950000000-ec4bfa7e8ef953dd3424	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-cis-3-Methylfentanyl 10V, Positive-QTOF	splash10-0udi-0019000000-23c2e26ecf47988be41d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-cis-3-Methylfentanyl 20V, Positive-QTOF	splash10-0udj-0294000000-216f67e39687117be2b6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-cis-3-Methylfentanyl 40V, Positive-QTOF	splash10-0a4i-1910000000-5d3df320246b34330a2d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-cis-3-Methylfentanyl 10V, Negative-QTOF	splash10-0002-0009000000-b491086f38cc94d5db51	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-cis-3-Methylfentanyl 20V, Negative-QTOF	splash10-0006-2093000000-dda69087f4aa8caf4d21	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-cis-3-Methylfentanyl 40V, Negative-QTOF	splash10-0006-9560000000-b8f660a97c8c962b07e8	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

DB01571

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

55844

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

3-Methylfentanyl

METLIN ID

Not Available

PubChem Compound

61996

PDB ID

Not Available

ChEBI ID

61092

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 (+)-cis-3-Methylfentanyl (HMDB0243534)

MOL for HMDB0243534 ((+)-cis-3-Methylfentanyl)

3D MOL for HMDB0243534 ((+)-cis-3-Methylfentanyl)

3D SDF for HMDB0243534 ((+)-cis-3-Methylfentanyl)

3D-SDF for HMDB0243534 ((+)-cis-3-Methylfentanyl)

PDB for HMDB0243534 ((+)-cis-3-Methylfentanyl)

3D PDB for HMDB0243534 ((+)-cis-3-Methylfentanyl)

SMILES for HMDB0243534 ((+)-cis-3-Methylfentanyl)

INCHI for HMDB0243534 ((+)-cis-3-Methylfentanyl)

Structure for HMDB0243534 ((+)-cis-3-Methylfentanyl)

3D Structure for HMDB0243534 ((+)-cis-3-Methylfentanyl)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra