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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:35:59 UTC

Update Date

2021-09-26 23:00:48 UTC

HMDB ID

HMDB0249746

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cebranopadol

Description

6'-fluoro-N,N-dimethyl-4-phenyl-4',9'-dihydro-3'H-spiro[cyclohexane-1,1'-pyrano[3,4-b]indole]-4-amine belongs to the class of organic compounds known as 3-alkylindoles. 3-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. Based on a literature review very few articles have been published on 6'-fluoro-N,N-dimethyl-4-phenyl-4',9'-dihydro-3'H-spiro[cyclohexane-1,1'-pyrano[3,4-b]indole]-4-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cebranopadol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cebranopadol 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


  Mrv1652309112108362D          

 28 32  0  0  0  0            999 V2000
    5.9326    0.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4715   -0.2176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8334   -0.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6485   -0.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8555   -0.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619    0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4612    0.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2541    1.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6682    0.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0746    1.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2739    2.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0668    2.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6605    1.7859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3463    0.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4898    0.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068    0.0161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580   -0.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0827   -0.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0609    0.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5709    1.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8362    0.9763    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7350   -0.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4888   -1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753   -2.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -2.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1543   -2.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678   -1.4660    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 10 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
 20 22  1  0  0  0  0
  4 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

HMDB0249746
     RDKit          3D
Cebranopadol
 55 59  0  0  0  0  0  0  0  0999 V2000
   -2.7930   -2.6612   -1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1478   -1.4396   -0.6035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4249   -1.4764   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1530   -0.6036   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571    0.5717    0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9243    1.7495   -0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5853    2.8838    0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2050    2.8332    1.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1506    1.6588    2.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4888    0.5499    1.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2554   -0.1984   -1.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520    0.5601   -0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310   -0.5325   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0587   -0.8739    1.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3164   -1.3434    0.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8122   -1.6277   -0.8364 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8308   -1.8090   -1.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6174   -0.5733   -2.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0615    0.0296   -0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1747    0.0299    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7888    0.6011    1.3177 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0462    0.9611    0.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1073    1.5728    1.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3038    1.8219    0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4485    1.4606   -0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6352    1.7299   -1.0409 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4020    0.8464   -1.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2427    0.6140   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3864   -2.7499   -2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1720   -3.5439   -0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7668   -2.8740   -1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9402   -0.4892    0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4633   -2.0107    0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0870   -2.0732   -0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4703    1.8758   -1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6327    3.8025   -0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7234    3.7265    1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6540    1.6605    3.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4819   -0.3240    2.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8261   -1.1249   -1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    0.2730   -2.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4224    1.0781   -1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3044    1.2471    0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6215   -1.7483    1.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1491   -0.0866    2.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2780   -2.4296    0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8025   -1.3988    2.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4016   -2.1976   -2.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5498   -2.5446   -1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1526    0.1009   -2.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5397   -0.9562   -2.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3688    0.7383    2.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9999    1.8556    2.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0843    2.3070    1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4779    0.5508   -2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 15  4  1  0
 28 19  1  0
 10  5  1  0
 20 13  1  0
 28 22  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 21 52  1  0
 23 53  1  0
 24 54  1  0
 27 55  1  0
M  END


  Mrv1652309112108362D          

 28 32  0  0  0  0            999 V2000
    5.9326    0.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4715   -0.2176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8334   -0.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6485   -0.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8555   -0.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619    0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4612    0.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2541    1.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6682    0.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0746    1.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2739    2.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0668    2.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6605    1.7859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3463    0.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4898    0.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068    0.0161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580   -0.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0827   -0.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0609    0.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5709    1.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8362    0.9763    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7350   -0.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4888   -1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753   -2.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -2.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1543   -2.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678   -1.4660    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 10 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
 20 22  1  0  0  0  0
  4 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>
HMDB0249746

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)C1(CCC2(CC1)OCCC1=C2NC2=C1C=C(F)C=C2)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H27FN2O/c1-27(2)23(17-6-4-3-5-7-17)11-13-24(14-12-23)22-19(10-15-28-24)20-16-18(25)8-9-21(20)26-22/h3-9,16,26H,10-15H2,1-2H3

> <INCHI_KEY>
CSMVOZKEWSOFER-UHFFFAOYSA-N

> <FORMULA>
C24H27FN2O

> <MOLECULAR_WEIGHT>
378.491

> <EXACT_MASS>
378.21074166

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
42.832035859403106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6'-fluoro-N,N-dimethyl-4-phenyl-4',9'-dihydro-3'H-spiro[cyclohexane-1,1'-pyrano[3,4-b]indole]-4-amine

> <ALOGPS_LOGP>
4.63

> <JCHEM_LOGP>
4.7436851953333345

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.94614954696462

> <JCHEM_PKA_STRONGEST_BASIC>
9.919812245991318

> <JCHEM_POLAR_SURFACE_AREA>
28.259999999999998

> <JCHEM_REFRACTIVITY>
110.91740000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6'-fluoro-N,N-dimethyl-4-phenyl-4',9'-dihydro-3'H-spiro[cyclohexane-1,1'-pyrano[3,4-b]indole]-4-amine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0249746
     RDKit          3D
Cebranopadol
 55 59  0  0  0  0  0  0  0  0999 V2000
   -2.7930   -2.6612   -1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1478   -1.4396   -0.6035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4249   -1.4764   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1530   -0.6036   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571    0.5717    0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9243    1.7495   -0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5853    2.8838    0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2050    2.8332    1.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1506    1.6588    2.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4888    0.5499    1.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2554   -0.1984   -1.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520    0.5601   -0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310   -0.5325   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0587   -0.8739    1.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3164   -1.3434    0.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8122   -1.6277   -0.8364 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8308   -1.8090   -1.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6174   -0.5733   -2.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0615    0.0296   -0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1747    0.0299    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7888    0.6011    1.3177 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0462    0.9611    0.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1073    1.5728    1.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3038    1.8219    0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4485    1.4606   -0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6352    1.7299   -1.0409 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4020    0.8464   -1.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2427    0.6140   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3864   -2.7499   -2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1720   -3.5439   -0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7668   -2.8740   -1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9402   -0.4892    0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4633   -2.0107    0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0870   -2.0732   -0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4703    1.8758   -1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6327    3.8025   -0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7234    3.7265    1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6540    1.6605    3.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4819   -0.3240    2.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8261   -1.1249   -1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    0.2730   -2.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4224    1.0781   -1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3044    1.2471    0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6215   -1.7483    1.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1491   -0.0866    2.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2780   -2.4296    0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8025   -1.3988    2.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4016   -2.1976   -2.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5498   -2.5446   -1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1526    0.1009   -2.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5397   -0.9562   -2.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3688    0.7383    2.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9999    1.8556    2.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0843    2.3070    1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4779    0.5508   -2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 15  4  1  0
 28 19  1  0
 10  5  1  0
 20 13  1  0
 28 22  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 21 52  1  0
 23 53  1  0
 24 54  1  0
 27 55  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      11.074   0.871   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      10.213  -0.406   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      10.889  -1.790   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.677  -0.299   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.197  -0.724   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.089   0.345   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.461   1.839   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.941   2.264   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.049   1.195   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.981   1.414   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.873   2.484   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.245   3.978   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.725   4.403   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.833   3.334   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.513   1.760   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.781   0.244   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       4.306   0.030   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       1.602  -0.747   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.154  -0.220   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.114   1.296   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.066   2.287   0.000  0.00  0.00           C+0
HETATM   22  F   UNK     0      -1.561   1.822   0.000  0.00  0.00           F+0
HETATM   23  C   UNK     0       8.839  -1.831   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.246  -2.457   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.407  -3.988   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.162  -4.894   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.755  -4.268   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.593  -2.737   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9   23                                             
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10   14                                             
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11   17                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    7                                                       
CONECT   15   11   16   21                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   10                                                       
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20   15                                                       
CONECT   22   20                                                            
CONECT   23    4   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   64    0
END

COMPND    HMDB0249746
HETATM    1  C1  UNL     1      -2.793  -2.661  -1.197  1.00  0.00           C  
HETATM    2  N1  UNL     1      -3.148  -1.440  -0.604  1.00  0.00           N  
HETATM    3  C2  UNL     1      -4.425  -1.476  -0.005  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.153  -0.604  -0.016  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.857   0.572   0.550  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.924   1.750  -0.143  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.585   2.884   0.335  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.205   2.833   1.561  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.151   1.659   2.279  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.489   0.550   1.780  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.255  -0.198  -1.169  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.052   0.560  -0.683  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.831  -0.532  -0.036  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.059  -0.874   1.227  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.316  -1.343   0.980  1.00  0.00           C  
HETATM   16  O1  UNL     1       0.812  -1.628  -0.836  1.00  0.00           O  
HETATM   17  C15 UNL     1       1.831  -1.809  -1.720  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.617  -0.573  -2.073  1.00  0.00           C  
HETATM   19  C17 UNL     1       3.061   0.030  -0.799  1.00  0.00           C  
HETATM   20  C18 UNL     1       2.175   0.030   0.258  1.00  0.00           C  
HETATM   21  N2  UNL     1       2.789   0.601   1.318  1.00  0.00           N  
HETATM   22  C19 UNL     1       4.046   0.961   0.936  1.00  0.00           C  
HETATM   23  C20 UNL     1       5.107   1.573   1.558  1.00  0.00           C  
HETATM   24  C21 UNL     1       6.304   1.822   0.880  1.00  0.00           C  
HETATM   25  C22 UNL     1       6.449   1.461  -0.430  1.00  0.00           C  
HETATM   26  F1  UNL     1       7.635   1.730  -1.041  1.00  0.00           F  
HETATM   27  C23 UNL     1       5.402   0.846  -1.073  1.00  0.00           C  
HETATM   28  C24 UNL     1       4.243   0.614  -0.387  1.00  0.00           C  
HETATM   29  H1  UNL     1      -3.386  -2.750  -2.164  1.00  0.00           H  
HETATM   30  H2  UNL     1      -3.172  -3.544  -0.608  1.00  0.00           H  
HETATM   31  H3  UNL     1      -1.767  -2.874  -1.459  1.00  0.00           H  
HETATM   32  H4  UNL     1      -4.940  -0.489   0.051  1.00  0.00           H  
HETATM   33  H5  UNL     1      -4.463  -2.011   0.981  1.00  0.00           H  
HETATM   34  H6  UNL     1      -5.087  -2.073  -0.677  1.00  0.00           H  
HETATM   35  H7  UNL     1      -2.470   1.876  -1.107  1.00  0.00           H  
HETATM   36  H8  UNL     1      -3.633   3.802  -0.229  1.00  0.00           H  
HETATM   37  H9  UNL     1      -4.723   3.726   1.926  1.00  0.00           H  
HETATM   38  H10 UNL     1      -4.654   1.661   3.249  1.00  0.00           H  
HETATM   39  H11 UNL     1      -3.482  -0.324   2.373  1.00  0.00           H  
HETATM   40  H12 UNL     1      -0.826  -1.125  -1.645  1.00  0.00           H  
HETATM   41  H13 UNL     1      -1.786   0.273  -2.013  1.00  0.00           H  
HETATM   42  H14 UNL     1       0.422   1.078  -1.507  1.00  0.00           H  
HETATM   43  H15 UNL     1      -0.304   1.247   0.168  1.00  0.00           H  
HETATM   44  H16 UNL     1       0.621  -1.748   1.672  1.00  0.00           H  
HETATM   45  H17 UNL     1       0.149  -0.087   2.003  1.00  0.00           H  
HETATM   46  H18 UNL     1      -1.278  -2.430   0.692  1.00  0.00           H  
HETATM   47  H19 UNL     1      -1.803  -1.399   2.006  1.00  0.00           H  
HETATM   48  H20 UNL     1       1.402  -2.198  -2.674  1.00  0.00           H  
HETATM   49  H21 UNL     1       2.550  -2.545  -1.289  1.00  0.00           H  
HETATM   50  H22 UNL     1       2.153   0.101  -2.783  1.00  0.00           H  
HETATM   51  H23 UNL     1       3.540  -0.956  -2.601  1.00  0.00           H  
HETATM   52  H24 UNL     1       2.369   0.738   2.249  1.00  0.00           H  
HETATM   53  H25 UNL     1       5.000   1.856   2.593  1.00  0.00           H  
HETATM   54  H26 UNL     1       7.084   2.307   1.440  1.00  0.00           H  
HETATM   55  H27 UNL     1       5.478   0.551  -2.094  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    4
CONECT    3   32   33   34
CONECT    4    5   11   15
CONECT    5    6    6   10
CONECT    6    7   35
CONECT    7    8    8   36
CONECT    8    9   37
CONECT    9   10   10   38
CONECT   10   39
CONECT   11   12   40   41
CONECT   12   13   42   43
CONECT   13   14   16   20
CONECT   14   15   44   45
CONECT   15   46   47
CONECT   16   17
CONECT   17   18   48   49
CONECT   18   19   50   51
CONECT   19   20   20   28
CONECT   20   21
CONECT   21   22   52
CONECT   22   23   23   28
CONECT   23   24   53
CONECT   24   25   25   54
CONECT   25   26   27
CONECT   27   28   28   55
END

HMDB0249746
     RDKit          3D
Cebranopadol
 55 59  0  0  0  0  0  0  0  0999 V2000
   -2.7930   -2.6612   -1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1478   -1.4396   -0.6035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4249   -1.4764   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1530   -0.6036   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571    0.5717    0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9243    1.7495   -0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5853    2.8838    0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2050    2.8332    1.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1506    1.6588    2.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4888    0.5499    1.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2554   -0.1984   -1.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520    0.5601   -0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310   -0.5325   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0587   -0.8739    1.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3164   -1.3434    0.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8122   -1.6277   -0.8364 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8308   -1.8090   -1.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6174   -0.5733   -2.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0615    0.0296   -0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1747    0.0299    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7888    0.6011    1.3177 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0462    0.9611    0.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1073    1.5728    1.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3038    1.8219    0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4485    1.4606   -0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6352    1.7299   -1.0409 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4020    0.8464   -1.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2427    0.6140   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3864   -2.7499   -2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1720   -3.5439   -0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7668   -2.8740   -1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9402   -0.4892    0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4633   -2.0107    0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0870   -2.0732   -0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4703    1.8758   -1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6327    3.8025   -0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7234    3.7265    1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6540    1.6605    3.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4819   -0.3240    2.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8261   -1.1249   -1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    0.2730   -2.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4224    1.0781   -1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3044    1.2471    0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6215   -1.7483    1.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1491   -0.0866    2.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2780   -2.4296    0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8025   -1.3988    2.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4016   -2.1976   -2.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5498   -2.5446   -1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1526    0.1009   -2.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5397   -0.9562   -2.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3688    0.7383    2.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9999    1.8556    2.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0843    2.3070    1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4779    0.5508   -2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 15  4  1  0
 28 19  1  0
 10  5  1  0
 20 13  1  0
 28 22  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 21 52  1  0
 23 53  1  0
 24 54  1  0
 27 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6'-Fluoro-4',9'-dihydro-N,N-dimethyl-4-phenylspiro(cyclohexane-1,1'(3'H)-pyrano(3,4-b)indol)-4-amine	MeSH

Chemical Formula

C₂₄H₂₇FN₂O

Average Molecular Weight

378.491

Monoisotopic Molecular Weight

378.21074166

IUPAC Name

6'-fluoro-N,N-dimethyl-4-phenyl-4',9'-dihydro-3'H-spiro[cyclohexane-1,1'-pyrano[3,4-b]indole]-4-amine

Traditional Name

6'-fluoro-N,N-dimethyl-4-phenyl-4',9'-dihydro-3'H-spiro[cyclohexane-1,1'-pyrano[3,4-b]indole]-4-amine

CAS Registry Number

Not Available

SMILES

CN(C)C1(CCC2(CC1)OCCC1=C2NC2=C1C=C(F)C=C2)C1=CC=CC=C1

InChI Identifier

InChI=1S/C24H27FN2O/c1-27(2)23(17-6-4-3-5-7-17)11-13-24(14-12-23)22-19(10-15-28-24)20-16-18(25)8-9-21(20)26-22/h3-9,16,26H,10-15H2,1-2H3

InChI Key

CSMVOZKEWSOFER-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

3-alkylindoles

Alternative Parents

Substituents

3-alkylindole
Aralkylamine
Benzenoid
Monocyclic benzene moiety
Aryl halide
Aryl fluoride
Heteroaromatic compound
Pyrrole
Tertiary aliphatic amine
Tertiary amine
Oxacycle
Azacycle
Ether
Dialkyl ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	4.63	ALOGPS
logP	4.74	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	15.95	ChemAxon
pKa (Strongest Basic)	9.92	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	28.26 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	110.92 m³·mol⁻¹	ChemAxon
Polarizability	42.83 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	192.908	30932474
DeepCCS	[M-H]-	190.368	30932474
DeepCCS	[M-2H]-	224.841	30932474
DeepCCS	[M+Na]+	200.539	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cebranopadol	CN(C)C1(CCC2(CC1)OCCC1=C2NC2=C1C=C(F)C=C2)C1=CC=CC=C1	4131.5	Standard polar	33892256
Cebranopadol	CN(C)C1(CCC2(CC1)OCCC1=C2NC2=C1C=C(F)C=C2)C1=CC=CC=C1	2921.9	Standard non polar	33892256
Cebranopadol	CN(C)C1(CCC2(CC1)OCCC1=C2NC2=C1C=C(F)C=C2)C1=CC=CC=C1	3078.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cebranopadol,1TMS,isomer #1	CN(C)C1(C2=CC=CC=C2)CCC2(CC1)OCCC1=C2N([Si](C)(C)C)C2=CC=C(F)C=C12	3132.0	Semi standard non polar	33892256
Cebranopadol,1TMS,isomer #1	CN(C)C1(C2=CC=CC=C2)CCC2(CC1)OCCC1=C2N([Si](C)(C)C)C2=CC=C(F)C=C12	3024.9	Standard non polar	33892256
Cebranopadol,1TMS,isomer #1	CN(C)C1(C2=CC=CC=C2)CCC2(CC1)OCCC1=C2N([Si](C)(C)C)C2=CC=C(F)C=C12	3287.0	Standard polar	33892256
Cebranopadol,1TBDMS,isomer #1	CN(C)C1(C2=CC=CC=C2)CCC2(CC1)OCCC1=C2N([Si](C)(C)C(C)(C)C)C2=CC=C(F)C=C12	3313.5	Semi standard non polar	33892256
Cebranopadol,1TBDMS,isomer #1	CN(C)C1(C2=CC=CC=C2)CCC2(CC1)OCCC1=C2N([Si](C)(C)C(C)(C)C)C2=CC=C(F)C=C12	3265.9	Standard non polar	33892256
Cebranopadol,1TBDMS,isomer #1	CN(C)C1(C2=CC=CC=C2)CCC2(CC1)OCCC1=C2N([Si](C)(C)C(C)(C)C)C2=CC=C(F)C=C12	3396.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cebranopadol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00lr-0945000000-d8db0680d861dfd73d92	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cebranopadol 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 - Cebranopadol 10V, Positive-QTOF	splash10-004i-0009000000-f1f92c2613d6ecc440d4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cebranopadol 20V, Positive-QTOF	splash10-0059-2009000000-cdbba2118d38f1fc2a3d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cebranopadol 40V, Positive-QTOF	splash10-001j-3977000000-8ac1140331c9682e3703	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cebranopadol 10V, Negative-QTOF	splash10-004i-0009000000-51c1e61367ae80d371aa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cebranopadol 20V, Negative-QTOF	splash10-004i-0009000000-8558b2835e8929e5d9a3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cebranopadol 40V, Negative-QTOF	splash10-00c1-1917000000-5eb905e78bd77b481d98	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

10022697

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11848225

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Cebranopadol (HMDB0249746)

MOL for HMDB0249746 (Cebranopadol)

3D MOL for HMDB0249746 (Cebranopadol)

3D SDF for HMDB0249746 (Cebranopadol)

3D-SDF for HMDB0249746 (Cebranopadol)

PDB for HMDB0249746 (Cebranopadol)

3D PDB for HMDB0249746 (Cebranopadol)

SMILES for HMDB0249746 (Cebranopadol)

INCHI for HMDB0249746 (Cebranopadol)

Structure for HMDB0249746 (Cebranopadol)

3D Structure for HMDB0249746 (Cebranopadol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra