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Showing metabocard for Furanylfentanyl (HMDB0259455)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 22:02:14 UTC
Update Date2021-09-26 23:17:00 UTC
HMDB IDHMDB0259455
Secondary Accession NumbersNone
Metabolite Identification
Common NameFuranylfentanyl
DescriptionN-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]furan-2-carboxamide belongs to the class of organic compounds known as 2-furanilides. These are aromatic heterocyclic compounds contaning a furan ring that is substituted at the 2-position with an anilide. Based on a literature review very few articles have been published on N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]furan-2-carboxamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Furanylfentanyl is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Furanylfentanyl 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0259455 (Furanylfentanyl)


  Mrv1652309122100022D          

 28 31  0  0  0  0            999 V2000
   -2.0367   -3.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -4.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -3.8973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -3.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -2.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -3.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -2.6598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -1.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -1.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -1.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -3.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067   -2.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -3.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -4.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953   -5.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203   -5.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752   -4.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -4.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -5.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946   -5.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946   -6.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091   -6.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235   -6.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235   -5.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091   -5.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  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
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
  3 21  1  0  0  0  0
 21 22  1  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
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
M  END
Download

3D MOL for HMDB0259455 (Furanylfentanyl)

HMDB0259455
     RDKit          3D
Furanylfentanyl
 54 57  0  0  0  0  0  0  0  0999 V2000
   -1.7801    2.3481   -0.9877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7358    1.6435   -0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0265    2.3085   -0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2207    1.9560    0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1577    2.9740   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4546    3.9325   -0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2576    3.5250   -0.8993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762    0.3495   -0.0317 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4559   -0.5564    0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5506   -0.9488    1.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4979   -1.8452    2.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4120   -2.4053    1.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3461   -2.0360   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3840   -1.1372   -0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0885   -0.1001    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034   -0.0408   -1.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9417   -0.7851   -1.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7191   -0.0218   -0.2276 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1001    0.0612   -0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9087   -1.1581    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3563   -0.8480   -0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362   -1.1059   -1.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3711   -0.8321   -1.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0433   -0.2621   -0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3849    0.0075    0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0511   -0.2772    0.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1117    0.1874    1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884    0.7302    0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4214    1.0313    0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1730    2.9280    0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9417    4.8668   -1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8722   -0.5474    2.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5878   -2.1667    3.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1714   -3.1102    1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0636   -2.4649   -0.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3667   -0.8805   -1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0605   -1.1597    0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.9737   -1.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9693   -0.5431   -2.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6517   -1.7450   -0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079   -1.0089   -2.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4597    0.8583    0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4466    0.4397   -1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700   -1.9199   -0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7864   -1.5403    1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5145   -1.5579   -2.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9041   -1.0338   -2.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1022   -0.0168   -0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9137    0.4588    1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5334   -0.0581    1.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1060   -0.7622    1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7139    0.8851    1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2585    1.8123    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7163    0.5984    2.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8 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  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 18 27  1  0
 27 28  1  0
  7  3  1  0
 14  9  1  0
 28 15  1  0
 26 21  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 27 52  1  0
 28 53  1  0
 28 54  1  0
M  END
Download

3D SDF for HMDB0259455 (Furanylfentanyl)


  Mrv1652309122100022D          

 28 31  0  0  0  0            999 V2000
   -2.0367   -3.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -4.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -3.8973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -3.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -2.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -3.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -2.6598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -1.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -1.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -1.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -3.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067   -2.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -3.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -4.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953   -5.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203   -5.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752   -4.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -4.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -5.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946   -5.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946   -6.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091   -6.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235   -6.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235   -5.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091   -5.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  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
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
  3 21  1  0  0  0  0
 21 22  1  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
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259455

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C(N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C24H26N2O2/c27-24(23-12-7-19-28-23)26(21-10-5-2-6-11-21)22-14-17-25(18-15-22)16-13-20-8-3-1-4-9-20/h1-12,19,22H,13-18H2

> <INCHI_KEY>
FZJVHWISUGFFQV-UHFFFAOYSA-N

> <FORMULA>
C24H26N2O2

> <MOLECULAR_WEIGHT>
374.484

> <EXACT_MASS>
374.199428085

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
41.60557327345494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]furan-2-carboxamide

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
4.029383783666667

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.660875029352775

> <JCHEM_POLAR_SURFACE_AREA>
36.69

> <JCHEM_REFRACTIVITY>
111.91700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]furan-2-carboxamide

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0259455 (Furanylfentanyl)

HMDB0259455
     RDKit          3D
Furanylfentanyl
 54 57  0  0  0  0  0  0  0  0999 V2000
   -1.7801    2.3481   -0.9877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7358    1.6435   -0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0265    2.3085   -0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2207    1.9560    0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1577    2.9740   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4546    3.9325   -0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2576    3.5250   -0.8993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762    0.3495   -0.0317 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4559   -0.5564    0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5506   -0.9488    1.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4979   -1.8452    2.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4120   -2.4053    1.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3461   -2.0360   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3840   -1.1372   -0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0885   -0.1001    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034   -0.0408   -1.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9417   -0.7851   -1.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7191   -0.0218   -0.2276 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1001    0.0612   -0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9087   -1.1581    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3563   -0.8480   -0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362   -1.1059   -1.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3711   -0.8321   -1.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0433   -0.2621   -0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3849    0.0075    0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0511   -0.2772    0.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1117    0.1874    1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884    0.7302    0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4214    1.0313    0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1730    2.9280    0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9417    4.8668   -1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8722   -0.5474    2.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5878   -2.1667    3.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1714   -3.1102    1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0636   -2.4649   -0.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3667   -0.8805   -1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0605   -1.1597    0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.9737   -1.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9693   -0.5431   -2.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6517   -1.7450   -0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079   -1.0089   -2.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4597    0.8583    0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4466    0.4397   -1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700   -1.9199   -0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7864   -1.5403    1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5145   -1.5579   -2.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9041   -1.0338   -2.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1022   -0.0168   -0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9137    0.4588    1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5334   -0.0581    1.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1060   -0.7622    1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7139    0.8851    1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2585    1.8123    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7163    0.5984    2.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8 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  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 18 27  1  0
 27 28  1  0
  7  3  1  0
 14  9  1  0
 28 15  1  0
 26 21  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 27 52  1  0
 28 53  1  0
 28 54  1  0
M  END
Download

PDB for HMDB0259455 (Furanylfentanyl)

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      -3.802  -7.275   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.136  -8.045   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -6.469  -7.275   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -6.469  -5.735   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.136  -4.965   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.802  -5.735   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -2.468  -4.965   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -2.468  -3.425   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.802  -2.655   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.802  -1.115   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.468  -0.345   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.134  -1.115   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.134  -2.655   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.134  -5.735   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.199  -4.965   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.134  -7.275   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.111  -8.180   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.364  -9.645   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.904  -9.645   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.380  -8.180   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -7.803  -8.045   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.803  -9.585   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.137 -10.355   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.137 -11.895   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.470 -12.665   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -11.804 -11.895   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -11.804 -10.355   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.470  -9.585   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   21                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8   14                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14    7   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   16                                                       
CONECT   21    3   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END
Download

3D PDB for HMDB0259455 (Furanylfentanyl)

COMPND    HMDB0259455
HETATM    1  O1  UNL     1      -1.780   2.348  -0.988  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.736   1.643  -0.464  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.027   2.309  -0.380  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.221   1.956   0.167  1.00  0.00           C  
HETATM    5  C4  UNL     1      -6.158   2.974  -0.038  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.455   3.932  -0.724  1.00  0.00           C  
HETATM    7  O2  UNL     1      -4.258   3.525  -0.899  1.00  0.00           O  
HETATM    8  N1  UNL     1      -2.476   0.350  -0.032  1.00  0.00           N  
HETATM    9  C6  UNL     1      -3.456  -0.556   0.401  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.551  -0.949   1.736  1.00  0.00           C  
HETATM   11  C8  UNL     1      -4.498  -1.845   2.162  1.00  0.00           C  
HETATM   12  C9  UNL     1      -5.412  -2.405   1.274  1.00  0.00           C  
HETATM   13  C10 UNL     1      -5.346  -2.036  -0.071  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.384  -1.137  -0.457  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.089  -0.100   0.000  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.403  -0.041  -1.340  1.00  0.00           C  
HETATM   17  C14 UNL     1       0.942  -0.785  -1.116  1.00  0.00           C  
HETATM   18  N2  UNL     1       1.719  -0.022  -0.228  1.00  0.00           N  
HETATM   19  C15 UNL     1       3.100   0.061  -0.320  1.00  0.00           C  
HETATM   20  C16 UNL     1       3.909  -1.158   0.006  1.00  0.00           C  
HETATM   21  C17 UNL     1       5.356  -0.848  -0.139  1.00  0.00           C  
HETATM   22  C18 UNL     1       6.036  -1.106  -1.308  1.00  0.00           C  
HETATM   23  C19 UNL     1       7.371  -0.832  -1.499  1.00  0.00           C  
HETATM   24  C20 UNL     1       8.043  -0.262  -0.429  1.00  0.00           C  
HETATM   25  C21 UNL     1       7.385   0.007   0.758  1.00  0.00           C  
HETATM   26  C22 UNL     1       6.051  -0.277   0.919  1.00  0.00           C  
HETATM   27  C23 UNL     1       1.112   0.187   1.028  1.00  0.00           C  
HETATM   28  C24 UNL     1      -0.288   0.730   0.971  1.00  0.00           C  
HETATM   29  H1  UNL     1      -5.421   1.031   0.711  1.00  0.00           H  
HETATM   30  H2  UNL     1      -7.173   2.928   0.303  1.00  0.00           H  
HETATM   31  H3  UNL     1      -5.942   4.867  -1.029  1.00  0.00           H  
HETATM   32  H4  UNL     1      -2.872  -0.547   2.468  1.00  0.00           H  
HETATM   33  H5  UNL     1      -4.588  -2.167   3.206  1.00  0.00           H  
HETATM   34  H6  UNL     1      -6.171  -3.110   1.574  1.00  0.00           H  
HETATM   35  H7  UNL     1      -6.064  -2.465  -0.778  1.00  0.00           H  
HETATM   36  H8  UNL     1      -4.367  -0.881  -1.505  1.00  0.00           H  
HETATM   37  H9  UNL     1      -1.060  -1.160   0.402  1.00  0.00           H  
HETATM   38  H10 UNL     1      -0.096   0.974  -1.630  1.00  0.00           H  
HETATM   39  H11 UNL     1      -0.969  -0.543  -2.146  1.00  0.00           H  
HETATM   40  H12 UNL     1       0.652  -1.745  -0.642  1.00  0.00           H  
HETATM   41  H13 UNL     1       1.408  -1.009  -2.078  1.00  0.00           H  
HETATM   42  H14 UNL     1       3.460   0.858   0.407  1.00  0.00           H  
HETATM   43  H15 UNL     1       3.447   0.440  -1.312  1.00  0.00           H  
HETATM   44  H16 UNL     1       3.670  -1.920  -0.780  1.00  0.00           H  
HETATM   45  H17 UNL     1       3.786  -1.540   1.033  1.00  0.00           H  
HETATM   46  H18 UNL     1       5.514  -1.558  -2.166  1.00  0.00           H  
HETATM   47  H19 UNL     1       7.904  -1.034  -2.419  1.00  0.00           H  
HETATM   48  H20 UNL     1       9.102  -0.017  -0.516  1.00  0.00           H  
HETATM   49  H21 UNL     1       7.914   0.459   1.612  1.00  0.00           H  
HETATM   50  H22 UNL     1       5.533  -0.058   1.852  1.00  0.00           H  
HETATM   51  H23 UNL     1       1.106  -0.762   1.644  1.00  0.00           H  
HETATM   52  H24 UNL     1       1.714   0.885   1.656  1.00  0.00           H  
HETATM   53  H25 UNL     1      -0.258   1.812   0.706  1.00  0.00           H  
HETATM   54  H26 UNL     1      -0.716   0.598   2.006  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    8
CONECT    3    4    4    7
CONECT    4    5   29
CONECT    5    6    6   30
CONECT    6    7   31
CONECT    8    9   15
CONECT    9   10   10   14
CONECT   10   11   32
CONECT   11   12   12   33
CONECT   12   13   34
CONECT   13   14   14   35
CONECT   14   36
CONECT   15   16   28   37
CONECT   16   17   38   39
CONECT   17   18   40   41
CONECT   18   19   27
CONECT   19   20   42   43
CONECT   20   21   44   45
CONECT   21   22   22   26
CONECT   22   23   46
CONECT   23   24   24   47
CONECT   24   25   48
CONECT   25   26   26   49
CONECT   26   50
CONECT   27   28   51   52
CONECT   28   53   54
END
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SMILES for HMDB0259455 (Furanylfentanyl)

O=C(N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1)C1=CC=CO1
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INCHI for HMDB0259455 (Furanylfentanyl)

InChI=1S/C24H26N2O2/c27-24(23-12-7-19-28-23)26(21-10-5-2-6-11-21)22-14-17-25(18-15-22)16-13-20-8-3-1-4-9-20/h1-12,19,22H,13-18H2
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC24H26N2O2
Average Molecular Weight374.484
Monoisotopic Molecular Weight374.199428085
IUPAC NameN-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]furan-2-carboxamide
Traditional NameN-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]furan-2-carboxamide
CAS Registry NumberNot Available
SMILES
O=C(N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1)C1=CC=CO1
InChI Identifier
InChI=1S/C24H26N2O2/c27-24(23-12-7-19-28-23)26(21-10-5-2-6-11-21)22-14-17-25(18-15-22)16-13-20-8-3-1-4-9-20/h1-12,19,22H,13-18H2
InChI KeyFZJVHWISUGFFQV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2-furanilides. These are aromatic heterocyclic compounds contaning a furan ring that is substituted at the 2-position with an anilide.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAnilides
Direct Parent2-furanilides
Alternative Parents
Substituents
  • 2-furanilide
  • Phenethylamine
  • 2-heteroaryl carboxamide
  • Furoic acid or derivatives
  • Aralkylamine
  • Piperidine
  • Tertiary carboxylic acid amide
  • Furan
  • Heteroaromatic compound
  • Amino acid or derivatives
  • Carboxamide group
  • Tertiary amine
  • Tertiary aliphatic amine
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Oxacycle
  • Azacycle
  • Amine
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP4.16ALOGPS
logP4.03ChemAxon
logS-4.3ALOGPS
pKa (Strongest Basic)8.66ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area36.69 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity111.92 m³·mol⁻¹ChemAxon
Polarizability41.61 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+184.00530932474
DeepCCS[M-H]-181.64730932474
DeepCCS[M-2H]-215.71730932474
DeepCCS[M+Na]+191.19630932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
FuranylfentanylO=C(N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1)C1=CC=CO14033.1Standard polar33892256
FuranylfentanylO=C(N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1)C1=CC=CO13127.4Standard non polar33892256
FuranylfentanylO=C(N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1)C1=CC=CO13136.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Furanylfentanyl GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-9431000000-21399c57433c879529092021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Furanylfentanyl GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID14921702
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13653606
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]