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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:45:19 UTC

Update Date

2021-09-26 23:04:27 UTC

HMDB ID

HMDB0252078

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ethylhydrocupreine

Description

(6-ethoxyquinolin-4-yl)({5-ethyl-1-azabicyclo[2.2.2]octan-2-yl})methanol belongs to the class of organic compounds known as cinchona alkaloids. These are alkaloids structurally characterized by the presence of the cinchonan skeleton, which consists of a quinoline linked to an azabicyclo[2.2.2]octane moiety. Based on a literature review very few articles have been published on (6-ethoxyquinolin-4-yl)({5-ethyl-1-azabicyclo[2.2.2]octan-2-yl})methanol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ethylhydrocupreine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ethylhydrocupreine 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


  Mrv1652309112111452D          

 25 28  0  0  0  0            999 V2000
   -1.3328   -5.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3328   -4.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6183   -3.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6183   -3.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962   -2.6416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337   -3.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337   -3.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962   -4.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106   -3.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106   -3.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251   -2.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2396   -3.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9540   -2.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9540   -1.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685   -1.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3830   -1.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3830   -2.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685   -3.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685   -3.8791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9540   -4.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2396   -3.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685   -0.5791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3830   -0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3830    0.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251   -1.8166    0.0000 O   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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 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
 12 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END

HMDB0252078
     RDKit          3D
Ethylhydrocupreine
 53 56  0  0  0  0  0  0  0  0999 V2000
   -6.7144    1.8782    0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5371    2.8003    0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870    2.1688    0.6163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8840    1.1471   -0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6846    0.7032   -1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2745   -0.3328   -2.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0608   -0.9458   -1.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6530   -1.9602   -2.6951 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4597   -2.5332   -2.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002   -2.1173   -1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9781   -1.0900   -0.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1765   -0.5914    0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1478    0.7662    0.1806 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1669   -1.2781    0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9460   -0.8657    1.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3580   -0.5258    1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529   -1.7071    0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0628   -2.1409   -0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9725   -1.1584   -0.6592 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877    0.1091   -0.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2857    0.6282    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6410    1.1871    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2923    1.6635    1.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2357   -0.5162   -0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6487    0.5074   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4237    0.8117    0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2314    2.1437    1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4554    2.0254   -0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6355    3.6213    1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6367    3.2709   -0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6518    1.1201   -1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9125   -0.6870   -2.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1353   -3.3413   -3.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3450   -2.6253   -1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6066   -0.5581    1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3338    1.2600    0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9458   -2.3832    0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5099    0.0320    2.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0210   -1.6961    2.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0046   -0.3005    2.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0572   -2.5197    1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9971   -1.5042    0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6051   -2.2685   -1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6266   -3.1246   -0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3677   -0.0631   -1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9543    0.9069   -1.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7216    1.4420    0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4774    2.0610   -0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2666    0.4686   -0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7089    0.7723    1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    2.4028    1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4881    2.0885    1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0394    0.8482    0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 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  1  0
 22 23  1  0
 11 24  1  0
 24 25  2  0
 25  4  1  0
 24  7  1  0
 19 14  1  0
 21 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  5 31  1  0
  6 32  1  0
  9 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 25 53  1  0
M  END


  Mrv1652309112111452D          

 25 28  0  0  0  0            999 V2000
   -1.3328   -5.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3328   -4.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6183   -3.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6183   -3.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962   -2.6416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337   -3.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337   -3.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962   -4.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106   -3.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106   -3.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251   -2.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2396   -3.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9540   -2.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9540   -1.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685   -1.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3830   -1.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3830   -2.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685   -3.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685   -3.8791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9540   -4.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2396   -3.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685   -0.5791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3830   -0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3830    0.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251   -1.8166    0.0000 O   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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 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
 12 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252078

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC1=CC2=C(C=CN=C2C=C1)C(O)C1CC2CCN1CC2CC

> <INCHI_IDENTIFIER>
InChI=1S/C21H28N2O2/c1-3-14-13-23-10-8-15(14)11-20(23)21(24)17-7-9-22-19-6-5-16(25-4-2)12-18(17)19/h5-7,9,12,14-15,20-21,24H,3-4,8,10-11,13H2,1-2H3

> <INCHI_KEY>
SUWZHLCNFQWNPE-UHFFFAOYSA-N

> <FORMULA>
C21H28N2O2

> <MOLECULAR_WEIGHT>
340.467

> <EXACT_MASS>
340.21507815

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
39.032868452260445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6-ethoxyquinolin-4-yl)({5-ethyl-1-azabicyclo[2.2.2]octan-2-yl})methanol

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
3.174259891666666

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.891699017942841

> <JCHEM_PKA_STRONGEST_BASIC>
9.17536814907563

> <JCHEM_POLAR_SURFACE_AREA>
45.59

> <JCHEM_REFRACTIVITY>
99.39809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6-ethoxyquinolin-4-yl)({5-ethyl-1-azabicyclo[2.2.2]octan-2-yl})methanol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252078
     RDKit          3D
Ethylhydrocupreine
 53 56  0  0  0  0  0  0  0  0999 V2000
   -6.7144    1.8782    0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5371    2.8003    0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870    2.1688    0.6163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8840    1.1471   -0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6846    0.7032   -1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2745   -0.3328   -2.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0608   -0.9458   -1.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6530   -1.9602   -2.6951 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4597   -2.5332   -2.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002   -2.1173   -1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9781   -1.0900   -0.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1765   -0.5914    0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1478    0.7662    0.1806 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1669   -1.2781    0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9460   -0.8657    1.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3580   -0.5258    1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529   -1.7071    0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0628   -2.1409   -0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9725   -1.1584   -0.6592 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877    0.1091   -0.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2857    0.6282    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6410    1.1871    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2923    1.6635    1.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2357   -0.5162   -0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6487    0.5074   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4237    0.8117    0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2314    2.1437    1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4554    2.0254   -0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6355    3.6213    1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6367    3.2709   -0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6518    1.1201   -1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9125   -0.6870   -2.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1353   -3.3413   -3.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3450   -2.6253   -1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6066   -0.5581    1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3338    1.2600    0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9458   -2.3832    0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5099    0.0320    2.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0210   -1.6961    2.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0046   -0.3005    2.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0572   -2.5197    1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9971   -1.5042    0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6051   -2.2685   -1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6266   -3.1246   -0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3677   -0.0631   -1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9543    0.9069   -1.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7216    1.4420    0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4774    2.0610   -0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2666    0.4686   -0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7089    0.7723    1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    2.4028    1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4881    2.0885    1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0394    0.8482    0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 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  1  0
 22 23  1  0
 11 24  1  0
 24 25  2  0
 25  4  1  0
 24  7  1  0
 19 14  1  0
 21 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  5 31  1  0
  6 32  1  0
  9 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 25 53  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      -2.488  -9.551   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.488  -8.011   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.154  -7.241   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.154  -5.701   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.180  -4.931   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       0.436  -5.958   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.436  -6.984   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.180  -8.011   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.513  -7.241   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.513  -5.701   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.847  -4.931   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.181  -5.701   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.514  -4.931   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.514  -3.391   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.848  -2.621   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.182  -3.391   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.182  -4.931   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.848  -5.701   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       6.848  -7.241   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       5.514  -8.011   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.181  -7.241   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.848  -1.081   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.182  -0.311   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.182   1.229   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.847  -3.391   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10   12   25                                                  
CONECT   12   11   13   21                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   12                                                       
CONECT   22   15   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   11                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0252078
HETATM    1  C1  UNL     1      -6.714   1.878   0.633  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.537   2.800   0.463  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.287   2.169   0.616  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.884   1.147  -0.209  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.685   0.703  -1.229  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.274  -0.333  -2.062  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.061  -0.946  -1.896  1.00  0.00           C  
HETATM    8  N1  UNL     1      -2.653  -1.960  -2.695  1.00  0.00           N  
HETATM    9  C7  UNL     1      -1.460  -2.533  -2.488  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.600  -2.117  -1.459  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.978  -1.090  -0.628  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.177  -0.591   0.439  1.00  0.00           C  
HETATM   13  O2  UNL     1       0.148   0.766   0.181  1.00  0.00           O  
HETATM   14  C11 UNL     1       1.167  -1.278   0.509  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.946  -0.866   1.737  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.358  -0.526   1.320  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.953  -1.707   0.602  1.00  0.00           C  
HETATM   18  C15 UNL     1       3.063  -2.141  -0.526  1.00  0.00           C  
HETATM   19  N2  UNL     1       1.973  -1.158  -0.659  1.00  0.00           N  
HETATM   20  C16 UNL     1       2.588   0.109  -0.886  1.00  0.00           C  
HETATM   21  C17 UNL     1       3.286   0.628   0.362  1.00  0.00           C  
HETATM   22  C18 UNL     1       4.641   1.187   0.014  1.00  0.00           C  
HETATM   23  C19 UNL     1       5.292   1.663   1.286  1.00  0.00           C  
HETATM   24  C20 UNL     1      -2.236  -0.516  -0.876  1.00  0.00           C  
HETATM   25  C21 UNL     1      -2.649   0.507  -0.057  1.00  0.00           C  
HETATM   26  H1  UNL     1      -6.424   0.812   0.779  1.00  0.00           H  
HETATM   27  H2  UNL     1      -7.231   2.144   1.605  1.00  0.00           H  
HETATM   28  H3  UNL     1      -7.455   2.025  -0.179  1.00  0.00           H  
HETATM   29  H4  UNL     1      -5.636   3.621   1.216  1.00  0.00           H  
HETATM   30  H5  UNL     1      -5.637   3.271  -0.550  1.00  0.00           H  
HETATM   31  H6  UNL     1      -5.652   1.120  -1.448  1.00  0.00           H  
HETATM   32  H7  UNL     1      -4.912  -0.687  -2.875  1.00  0.00           H  
HETATM   33  H8  UNL     1      -1.135  -3.341  -3.125  1.00  0.00           H  
HETATM   34  H9  UNL     1       0.345  -2.625  -1.335  1.00  0.00           H  
HETATM   35  H10 UNL     1      -0.607  -0.558   1.449  1.00  0.00           H  
HETATM   36  H11 UNL     1       0.334   1.260   0.994  1.00  0.00           H  
HETATM   37  H12 UNL     1       0.946  -2.383   0.628  1.00  0.00           H  
HETATM   38  H13 UNL     1       1.510   0.032   2.222  1.00  0.00           H  
HETATM   39  H14 UNL     1       2.021  -1.696   2.485  1.00  0.00           H  
HETATM   40  H15 UNL     1       4.005  -0.300   2.198  1.00  0.00           H  
HETATM   41  H16 UNL     1       4.057  -2.520   1.380  1.00  0.00           H  
HETATM   42  H17 UNL     1       4.997  -1.504   0.276  1.00  0.00           H  
HETATM   43  H18 UNL     1       3.605  -2.268  -1.483  1.00  0.00           H  
HETATM   44  H19 UNL     1       2.627  -3.125  -0.251  1.00  0.00           H  
HETATM   45  H20 UNL     1       3.368  -0.063  -1.684  1.00  0.00           H  
HETATM   46  H21 UNL     1       1.954   0.907  -1.265  1.00  0.00           H  
HETATM   47  H22 UNL     1       2.722   1.442   0.858  1.00  0.00           H  
HETATM   48  H23 UNL     1       4.477   2.061  -0.650  1.00  0.00           H  
HETATM   49  H24 UNL     1       5.267   0.469  -0.551  1.00  0.00           H  
HETATM   50  H25 UNL     1       5.709   0.772   1.827  1.00  0.00           H  
HETATM   51  H26 UNL     1       6.078   2.403   1.030  1.00  0.00           H  
HETATM   52  H27 UNL     1       4.488   2.088   1.922  1.00  0.00           H  
HETATM   53  H28 UNL     1      -2.039   0.848   0.736  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4
CONECT    4    5    5   25
CONECT    5    6   31
CONECT    6    7    7   32
CONECT    7    8   24
CONECT    8    9    9
CONECT    9   10   33
CONECT   10   11   11   34
CONECT   11   12   24
CONECT   12   13   14   35
CONECT   13   36
CONECT   14   15   19   37
CONECT   15   16   38   39
CONECT   16   17   21   40
CONECT   17   18   41   42
CONECT   18   19   43   44
CONECT   19   20
CONECT   20   21   45   46
CONECT   21   22   47
CONECT   22   23   48   49
CONECT   23   50   51   52
CONECT   24   25   25
CONECT   25   53
END

HMDB0252078
     RDKit          3D
Ethylhydrocupreine
 53 56  0  0  0  0  0  0  0  0999 V2000
   -6.7144    1.8782    0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5371    2.8003    0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870    2.1688    0.6163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8840    1.1471   -0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6846    0.7032   -1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2745   -0.3328   -2.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0608   -0.9458   -1.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6530   -1.9602   -2.6951 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4597   -2.5332   -2.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002   -2.1173   -1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9781   -1.0900   -0.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1765   -0.5914    0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1478    0.7662    0.1806 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1669   -1.2781    0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9460   -0.8657    1.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3580   -0.5258    1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529   -1.7071    0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0628   -2.1409   -0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9725   -1.1584   -0.6592 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877    0.1091   -0.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2857    0.6282    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6410    1.1871    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2923    1.6635    1.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2357   -0.5162   -0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6487    0.5074   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4237    0.8117    0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2314    2.1437    1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4554    2.0254   -0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6355    3.6213    1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6367    3.2709   -0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6518    1.1201   -1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9125   -0.6870   -2.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1353   -3.3413   -3.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3450   -2.6253   -1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6066   -0.5581    1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3338    1.2600    0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9458   -2.3832    0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5099    0.0320    2.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0210   -1.6961    2.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0046   -0.3005    2.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0572   -2.5197    1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9971   -1.5042    0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6051   -2.2685   -1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6266   -3.1246   -0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3677   -0.0631   -1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9543    0.9069   -1.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7216    1.4420    0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4774    2.0610   -0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2666    0.4686   -0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7089    0.7723    1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    2.4028    1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4881    2.0885    1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0394    0.8482    0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
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 19 20  1  0
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 11 24  1  0
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  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  5 31  1  0
  6 32  1  0
  9 33  1  0
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 22 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 25 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Numoquin	MeSH
Optochine	MeSH
Optoquine	MeSH
Ethylhydrocupreine monohydrochloride	MeSH

Chemical Formula

C₂₁H₂₈N₂O₂

Average Molecular Weight

340.467

Monoisotopic Molecular Weight

340.21507815

IUPAC Name

(6-ethoxyquinolin-4-yl)({5-ethyl-1-azabicyclo[2.2.2]octan-2-yl})methanol

Traditional Name

(6-ethoxyquinolin-4-yl)({5-ethyl-1-azabicyclo[2.2.2]octan-2-yl})methanol

CAS Registry Number

Not Available

SMILES

CCOC1=CC2=C(C=CN=C2C=C1)C(O)C1CC2CCN1CC2CC

InChI Identifier

InChI=1S/C21H28N2O2/c1-3-14-13-23-10-8-15(14)11-20(23)21(24)17-7-9-22-19-6-5-16(25-4-2)12-18(17)19/h5-7,9,12,14-15,20-21,24H,3-4,8,10-11,13H2,1-2H3

InChI Key

SUWZHLCNFQWNPE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cinchona alkaloids. These are alkaloids structurally characterized by the presence of the cinchonan skeleton, which consists of a quinoline linked to an azabicyclo[2.2.2]Octane moiety.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Cinchona alkaloids

Sub Class

Not Available

Direct Parent

Cinchona alkaloids

Alternative Parents

Substituents

Cinchonan-skeleton
4-quinolinemethanol
Quinoline
Quinuclidine
Alkyl aryl ether
Aralkylamine
Piperidine
Pyridine
Benzenoid
Heteroaromatic compound
1,2-aminoalcohol
Secondary alcohol
Tertiary amine
Tertiary aliphatic amine
Organoheterocyclic compound
Azacycle
Ether
Hydrocarbon derivative
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Alcohol
Organic nitrogen compound
Amine
Aromatic alcohol
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	3.89	ALOGPS
logP	3.17	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	13.89	ChemAxon
pKa (Strongest Basic)	9.18	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	45.59 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	99.4 m³·mol⁻¹	ChemAxon
Polarizability	39.03 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	171.984	30932474
DeepCCS	[M-H]-	169.626	30932474
DeepCCS	[M-2H]-	203.525	30932474
DeepCCS	[M+Na]+	178.753	30932474
AllCCS	[M+H]+	185.8	32859911
AllCCS	[M+H-H2O]+	182.8	32859911
AllCCS	[M+NH4]+	188.7	32859911
AllCCS	[M+Na]+	189.5	32859911
AllCCS	[M-H]-	190.5	32859911
AllCCS	[M+Na-2H]-	190.8	32859911
AllCCS	[M+HCOO]-	191.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethylhydrocupreine	CCOC1=CC2=C(C=CN=C2C=C1)C(O)C1CC2CCN1CC2CC	3530.0	Standard polar	33892256
Ethylhydrocupreine	CCOC1=CC2=C(C=CN=C2C=C1)C(O)C1CC2CCN1CC2CC	2842.2	Standard non polar	33892256
Ethylhydrocupreine	CCOC1=CC2=C(C=CN=C2C=C1)C(O)C1CC2CCN1CC2CC	2938.3	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 - Ethylhydrocupreine GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-0922000000-0f21be4ab479206efeec	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethylhydrocupreine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethylhydrocupreine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethylhydrocupreine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	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 - Ethylhydrocupreine 10V, Positive-QTOF	splash10-0006-0009000000-8b66732cfb16d5933289	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethylhydrocupreine 20V, Positive-QTOF	splash10-0006-0029000000-3cee8fed52f9eea2301e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethylhydrocupreine 40V, Positive-QTOF	splash10-01w0-0910000000-1f5ba3f5e9e3b0e98d1d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethylhydrocupreine 10V, Negative-QTOF	splash10-000i-0009000000-84be3ffdf3fb0cd5ce51	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethylhydrocupreine 20V, Negative-QTOF	splash10-01p9-0229000000-f64133f7f8fe7f02f979	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethylhydrocupreine 40V, Negative-QTOF	splash10-00di-0920000000-e1341c62a1c7c0303d4b	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

64615

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71542

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 Ethylhydrocupreine (HMDB0252078)

MOL for HMDB0252078 (Ethylhydrocupreine)

3D MOL for HMDB0252078 (Ethylhydrocupreine)

3D SDF for HMDB0252078 (Ethylhydrocupreine)

3D-SDF for HMDB0252078 (Ethylhydrocupreine)

PDB for HMDB0252078 (Ethylhydrocupreine)

3D PDB for HMDB0252078 (Ethylhydrocupreine)

SMILES for HMDB0252078 (Ethylhydrocupreine)

INCHI for HMDB0252078 (Ethylhydrocupreine)

Structure for HMDB0252078 (Ethylhydrocupreine)

3D Structure for HMDB0252078 (Ethylhydrocupreine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra