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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:21:54 UTC

Update Date

2021-09-26 23:00:41 UTC

HMDB ID

HMDB0249661

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Carboxyfentanyl

Description

Carboxyfentanyl 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 small amount of articles have been published on Carboxyfentanyl. This compound has been identified in human blood as reported by (PMID: 31557052 ). Carboxyfentanyl is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Carboxyfentanyl 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


  Mrv1652309112108222D          

 28 30  0  0  0  0            999 V2000
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    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  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 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

HMDB0249661
     RDKit          3D
Carboxyfentanyl
 56 58  0  0  0  0  0  0  0  0999 V2000
   -2.6899   -3.9521   -2.0846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8890   -3.7533   -1.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7926   -4.7782   -1.9982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3106   -2.4900   -1.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1153   -1.5553   -0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4932   -0.3043   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7532   -0.1520   -0.0599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6484    0.7451    0.1386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2692    1.9374    0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1906    1.9052    1.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7681    3.0890    2.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4003    4.2993    1.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4752    4.3353    0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9215    3.1563    0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2429    0.6474    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6111   -0.3184    1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7226   -0.8198    0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4654    0.0997   -0.2051 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8325   -0.1660   -0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7157   -0.0652    0.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1131   -0.3762    0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6390   -1.6497    0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9269   -1.9245    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7289   -0.9129   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2510    0.3719   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9446    0.6345   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8021    0.8542   -1.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502    0.3714   -1.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2578   -5.1781   -1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1188   -2.0108   -1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7532   -2.7534   -0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7842   -1.2916   -1.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3215   -2.1314   -0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4818    0.9791    2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4878    3.1079    2.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8196    5.2505    1.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1764    5.2760    0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2082    3.2045   -0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8253    1.6494    0.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3857    0.2066    2.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2367   -1.1627    1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5435   -1.7454   -0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751   -1.1684    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9570   -1.1537   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2275    0.5770   -1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4271   -0.8965    1.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7080    0.9179    1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9865   -2.4538    0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2998   -2.9304    0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7593   -1.0703   -0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8842    1.1714   -0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6058    1.6572   -0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7532    1.9348   -0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2675    0.7425   -2.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723   -0.7471   -1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1858    0.7899   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  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
 14  9  1  0
 28 15  1  0
 26 21  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
 28 56  1  0
M  END


  Mrv1652309112108222D          

 28 30  0  0  0  0            999 V2000
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    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  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 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>
HMDB0249661

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H28N2O3/c26-22(11-12-23(27)28)25(20-9-5-2-6-10-20)21-14-17-24(18-15-21)16-13-19-7-3-1-4-8-19/h1-10,21H,11-18H2,(H,27,28)

> <INCHI_KEY>
MEVFKTVEGJUHHI-UHFFFAOYSA-N

> <FORMULA>
C23H28N2O3

> <MOLECULAR_WEIGHT>
380.488

> <EXACT_MASS>
380.20999277

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
41.99186008243009

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{phenyl[1-(2-phenylethyl)piperidin-4-yl]carbamoyl}propanoic acid

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
0.20879152755341393

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.075305070453963

> <JCHEM_PKA_STRONGEST_BASIC>
8.767625933800778

> <JCHEM_POLAR_SURFACE_AREA>
60.85000000000001

> <JCHEM_REFRACTIVITY>
109.7489

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carboxyfentanyl

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249661
     RDKit          3D
Carboxyfentanyl
 56 58  0  0  0  0  0  0  0  0999 V2000
   -2.6899   -3.9521   -2.0846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8890   -3.7533   -1.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7926   -4.7782   -1.9982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3106   -2.4900   -1.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1153   -1.5553   -0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4932   -0.3043   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7532   -0.1520   -0.0599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6484    0.7451    0.1386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2692    1.9374    0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1906    1.9052    1.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7681    3.0890    2.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4003    4.2993    1.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4752    4.3353    0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9215    3.1563    0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2429    0.6474    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6111   -0.3184    1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7226   -0.8198    0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4654    0.0997   -0.2051 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8325   -0.1660   -0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7157   -0.0652    0.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1131   -0.3762    0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6390   -1.6497    0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9269   -1.9245    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7289   -0.9129   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2510    0.3719   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9446    0.6345   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8021    0.8542   -1.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502    0.3714   -1.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2578   -5.1781   -1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1188   -2.0108   -1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7532   -2.7534   -0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7842   -1.2916   -1.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3215   -2.1314   -0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4818    0.9791    2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4878    3.1079    2.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8196    5.2505    1.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1764    5.2760    0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2082    3.2045   -0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8253    1.6494    0.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3857    0.2066    2.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2367   -1.1627    1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5435   -1.7454   -0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751   -1.1684    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9570   -1.1537   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2275    0.5770   -1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4271   -0.8965    1.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7080    0.9179    1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9865   -2.4538    0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2998   -2.9304    0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7593   -1.0703   -0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8842    1.1714   -0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6058    1.6572   -0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7532    1.9348   -0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2675    0.7425   -2.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723   -0.7471   -1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1858    0.7899   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  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
 14  9  1  0
 28 15  1  0
 26 21  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
 28 56  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       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -1.334  -6.930   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.667  -9.240   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001 -13.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334 -13.090   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.336  -8.470   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       8.002 -10.780   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.335  -4.620   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                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
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   60    0
END

COMPND    HMDB0249661
HETATM    1  O1  UNL     1      -2.690  -3.952  -2.085  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.889  -3.753  -1.733  1.00  0.00           C  
HETATM    3  O2  UNL     1      -4.793  -4.778  -1.998  1.00  0.00           O  
HETATM    4  C2  UNL     1      -4.311  -2.490  -1.070  1.00  0.00           C  
HETATM    5  C3  UNL     1      -3.115  -1.555  -0.923  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.493  -0.304  -0.273  1.00  0.00           C  
HETATM    7  O3  UNL     1      -4.753  -0.152  -0.060  1.00  0.00           O  
HETATM    8  N1  UNL     1      -2.648   0.745   0.139  1.00  0.00           N  
HETATM    9  C5  UNL     1      -3.269   1.937   0.667  1.00  0.00           C  
HETATM   10  C6  UNL     1      -4.191   1.905   1.679  1.00  0.00           C  
HETATM   11  C7  UNL     1      -4.768   3.089   2.162  1.00  0.00           C  
HETATM   12  C8  UNL     1      -4.400   4.299   1.608  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.475   4.335   0.591  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.922   3.156   0.133  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.243   0.647   0.079  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.611  -0.318   1.072  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.723  -0.820   0.562  1.00  0.00           C  
HETATM   18  N2  UNL     1       1.465   0.100  -0.205  1.00  0.00           N  
HETATM   19  C14 UNL     1       2.833  -0.166  -0.396  1.00  0.00           C  
HETATM   20  C15 UNL     1       3.716  -0.065   0.823  1.00  0.00           C  
HETATM   21  C16 UNL     1       5.113  -0.376   0.402  1.00  0.00           C  
HETATM   22  C17 UNL     1       5.639  -1.650   0.420  1.00  0.00           C  
HETATM   23  C18 UNL     1       6.927  -1.924   0.026  1.00  0.00           C  
HETATM   24  C19 UNL     1       7.729  -0.913  -0.402  1.00  0.00           C  
HETATM   25  C20 UNL     1       7.251   0.372  -0.438  1.00  0.00           C  
HETATM   26  C21 UNL     1       5.945   0.634  -0.036  1.00  0.00           C  
HETATM   27  C22 UNL     1       0.802   0.854  -1.190  1.00  0.00           C  
HETATM   28  C23 UNL     1      -0.650   0.371  -1.256  1.00  0.00           C  
HETATM   29  H1  UNL     1      -5.258  -5.178  -1.194  1.00  0.00           H  
HETATM   30  H2  UNL     1      -5.119  -2.011  -1.656  1.00  0.00           H  
HETATM   31  H3  UNL     1      -4.753  -2.753  -0.091  1.00  0.00           H  
HETATM   32  H4  UNL     1      -2.784  -1.292  -1.972  1.00  0.00           H  
HETATM   33  H5  UNL     1      -2.321  -2.131  -0.472  1.00  0.00           H  
HETATM   34  H6  UNL     1      -4.482   0.979   2.114  1.00  0.00           H  
HETATM   35  H7  UNL     1      -5.488   3.108   2.945  1.00  0.00           H  
HETATM   36  H8  UNL     1      -4.820   5.251   1.950  1.00  0.00           H  
HETATM   37  H9  UNL     1      -3.176   5.276   0.145  1.00  0.00           H  
HETATM   38  H10 UNL     1      -2.208   3.204  -0.653  1.00  0.00           H  
HETATM   39  H11 UNL     1      -0.825   1.649   0.421  1.00  0.00           H  
HETATM   40  H12 UNL     1      -0.386   0.207   2.052  1.00  0.00           H  
HETATM   41  H13 UNL     1      -1.237  -1.163   1.352  1.00  0.00           H  
HETATM   42  H14 UNL     1       0.544  -1.745  -0.061  1.00  0.00           H  
HETATM   43  H15 UNL     1       1.275  -1.168   1.489  1.00  0.00           H  
HETATM   44  H16 UNL     1       2.957  -1.154  -0.887  1.00  0.00           H  
HETATM   45  H17 UNL     1       3.228   0.577  -1.147  1.00  0.00           H  
HETATM   46  H18 UNL     1       3.427  -0.896   1.518  1.00  0.00           H  
HETATM   47  H19 UNL     1       3.708   0.918   1.287  1.00  0.00           H  
HETATM   48  H20 UNL     1       4.986  -2.454   0.765  1.00  0.00           H  
HETATM   49  H21 UNL     1       7.300  -2.930   0.056  1.00  0.00           H  
HETATM   50  H22 UNL     1       8.759  -1.070  -0.727  1.00  0.00           H  
HETATM   51  H23 UNL     1       7.884   1.171  -0.776  1.00  0.00           H  
HETATM   52  H24 UNL     1       5.606   1.657  -0.079  1.00  0.00           H  
HETATM   53  H25 UNL     1       0.753   1.935  -0.901  1.00  0.00           H  
HETATM   54  H26 UNL     1       1.267   0.743  -2.192  1.00  0.00           H  
HETATM   55  H27 UNL     1      -0.572  -0.747  -1.414  1.00  0.00           H  
HETATM   56  H28 UNL     1      -1.186   0.790  -2.110  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7    7    8
CONECT    8    9   15
CONECT    9   10   10   14
CONECT   10   11   34
CONECT   11   12   12   35
CONECT   12   13   36
CONECT   13   14   14   37
CONECT   14   38
CONECT   15   16   28   39
CONECT   16   17   40   41
CONECT   17   18   42   43
CONECT   18   19   27
CONECT   19   20   44   45
CONECT   20   21   46   47
CONECT   21   22   22   26
CONECT   22   23   48
CONECT   23   24   24   49
CONECT   24   25   50
CONECT   25   26   26   51
CONECT   26   52
CONECT   27   28   53   54
CONECT   28   55   56
END

HMDB0249661
     RDKit          3D
Carboxyfentanyl
 56 58  0  0  0  0  0  0  0  0999 V2000
   -2.6899   -3.9521   -2.0846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8890   -3.7533   -1.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7926   -4.7782   -1.9982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3106   -2.4900   -1.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1153   -1.5553   -0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4932   -0.3043   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7532   -0.1520   -0.0599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6484    0.7451    0.1386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2692    1.9374    0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1906    1.9052    1.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7681    3.0890    2.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4003    4.2993    1.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4752    4.3353    0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9215    3.1563    0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2429    0.6474    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6111   -0.3184    1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7226   -0.8198    0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4654    0.0997   -0.2051 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8325   -0.1660   -0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7157   -0.0652    0.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1131   -0.3762    0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6390   -1.6497    0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9269   -1.9245    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7289   -0.9129   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2510    0.3719   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9446    0.6345   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8021    0.8542   -1.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502    0.3714   -1.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2578   -5.1781   -1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1188   -2.0108   -1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7532   -2.7534   -0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7842   -1.2916   -1.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3215   -2.1314   -0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4818    0.9791    2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4878    3.1079    2.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8196    5.2505    1.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1764    5.2760    0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2082    3.2045   -0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8253    1.6494    0.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3857    0.2066    2.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2367   -1.1627    1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5435   -1.7454   -0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751   -1.1684    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9570   -1.1537   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2275    0.5770   -1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4271   -0.8965    1.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7080    0.9179    1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9865   -2.4538    0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2998   -2.9304    0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7593   -1.0703   -0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8842    1.1714   -0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6058    1.6572   -0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7532    1.9348   -0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2675    0.7425   -2.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723   -0.7471   -1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1858    0.7899   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  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
 14  9  1  0
 28 15  1  0
 26 21  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
 28 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₂₈N₂O₃

Average Molecular Weight

380.488

Monoisotopic Molecular Weight

380.20999277

IUPAC Name

3-{phenyl[1-(2-phenylethyl)piperidin-4-yl]carbamoyl}propanoic acid

Traditional Name

carboxyfentanyl

CAS Registry Number

Not Available

SMILES

OC(=O)CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C23H28N2O3/c26-22(11-12-23(27)28)25(20-9-5-2-6-10-20)21-14-17-24(18-15-21)16-13-19-7-3-1-4-8-19/h1-10,21H,11-18H2,(H,27,28)

InChI Key

MEVFKTVEGJUHHI-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
Amino acid
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organic oxide
Organic nitrogen compound
Amine
Organopnictogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

piperidines (CHEBI:61106 )
monocarboxylic acid (CHEBI:61106 )
dicarboxylic acid monoamide (CHEBI:61106 )

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	3.19	ALOGPS
logP	0.21	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	4.08	ChemAxon
pKa (Strongest Basic)	8.77	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	60.85 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	109.75 m³·mol⁻¹	ChemAxon
Polarizability	41.99 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]+	188.568	30932474
DeepCCS	[M-H]-	186.211	30932474
DeepCCS	[M-2H]-	220.285	30932474
DeepCCS	[M+Na]+	195.637	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Carboxyfentanyl	OC(=O)CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1	4217.3	Standard polar	33892256
Carboxyfentanyl	OC(=O)CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1	3264.0	Standard non polar	33892256
Carboxyfentanyl	OC(=O)CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1	3207.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Carboxyfentanyl GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-4950000000-1e4a2344b81d697fe3a4	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carboxyfentanyl GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carboxyfentanyl GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carboxyfentanyl GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	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 - Carboxyfentanyl 10V, Positive-QTOF	splash10-001i-0029000000-a9b96c9801293d258770	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboxyfentanyl 20V, Positive-QTOF	splash10-001i-1397000000-35f1262b82fb988cc7e1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboxyfentanyl 40V, Positive-QTOF	splash10-0a4i-1910000000-05dcf2a8c9fc1c19e25a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboxyfentanyl 10V, Negative-QTOF	splash10-004i-0009000000-d72f5298d08852c63955	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboxyfentanyl 20V, Negative-QTOF	splash10-0a4i-9011000000-eebb654b84a90c30175b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboxyfentanyl 40V, Negative-QTOF	splash10-0a6u-9340000000-84b1d44b160198e66383	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

23276103

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23635044

PDB ID

Not Available

ChEBI ID

61106

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 Carboxyfentanyl (HMDB0249661)

MOL for HMDB0249661 (Carboxyfentanyl)

3D MOL for HMDB0249661 (Carboxyfentanyl)

3D SDF for HMDB0249661 (Carboxyfentanyl)

3D-SDF for HMDB0249661 (Carboxyfentanyl)

PDB for HMDB0249661 (Carboxyfentanyl)

3D PDB for HMDB0249661 (Carboxyfentanyl)

SMILES for HMDB0249661 (Carboxyfentanyl)

INCHI for HMDB0249661 (Carboxyfentanyl)

Structure for HMDB0249661 (Carboxyfentanyl)

3D Structure for HMDB0249661 (Carboxyfentanyl)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra