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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-01 15:54:34 UTC

Update Date

2021-09-26 22:48:59 UTC

HMDB ID

HMDB0242547

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2R,4S,5R)-5-Ethyl-2-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-5-ol

Description

(2R,4S,5R)-5-Ethyl-2-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-5-ol 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 (2R,4S,5R)-5-Ethyl-2-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-5-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2r,4s,5r)-5-ethyl-2-[(s)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-5-ol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2R,4S,5R)-5-Ethyl-2-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-5-ol 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


  Mrv1652309012118042D          

 25 28  0  0  0  0            999 V2000
   -1.7129   -4.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9005   -4.6543    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
    2.9540   -0.1666    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
   -1.4308   -3.7358    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
 11 24  1  0  0  0  0
  3 25  1  0  0  0  0
M  END

HMDB0242547
     RDKit          3D
(2R,4S,5R)-5-Ethyl-2-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicycl...
 51 54  0  0  0  0  0  0  0  0999 V2000
   -4.2084    2.3880   -0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7837    0.9963   -1.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3609    0.2896    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4605    0.2722    0.8685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1614    0.9554    0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4654   -0.0405    1.4401 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125   -0.9190    2.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9995   -1.8685    1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9185   -1.1428   -0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4414   -1.0454   -0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6353   -0.9407    0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7207   -0.3307    0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6134    0.8353   -0.3011 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686   -1.2113   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5579   -2.5625   -0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146   -3.3087   -0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8294   -2.7951   -1.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0634   -1.4921   -0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3538   -1.0144   -0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6616    0.3034   -0.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6606    1.1240   -0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9689    2.4545    0.0278 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9394    3.2930    0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3758    0.6207   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0490   -0.6814   -0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4249    2.9585   -0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1688    2.3504   -0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4179    2.9627   -1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0238    0.9549   -2.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6750    0.4624   -1.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6075    1.1531    1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5754    1.6953    1.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5818    1.4488   -0.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1670   -0.3973    2.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8145   -1.5564    2.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4076   -2.8135    1.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0600   -2.0294    1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5205   -1.6167   -1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2599   -0.1420   -1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1967   -1.9707   -1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5788   -1.9004    1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0519   -0.0194    1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7525    0.7288   -1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5803   -2.9720   -0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3818   -4.3626   -1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1366   -1.6662   -1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6445    0.7017   -0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4332    2.8911    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3368    4.2909    0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1801    3.3652   -0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6526    1.3035    0.3484 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  2  0
  9  3  1  0
 25 14  1  0
 11  6  1  0
 25 18  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 15 44  1  0
 16 45  1  0
 19 46  1  0
 20 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
M  END


  Mrv1652309012118042D          

 25 28  0  0  0  0            999 V2000
   -1.7129   -4.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9005   -4.6543    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
    2.9540   -0.1666    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
   -1.4308   -3.7358    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
 11 24  1  0  0  0  0
  3 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242547

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1(O)CN2CCC1CC2C(O)C1=C2C=C(OC)C=CC2=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N2O3/c1-3-20(24)12-22-9-7-13(20)10-18(22)19(23)15-6-8-21-17-5-4-14(25-2)11-16(15)17/h4-6,8,11,13,18-19,23-24H,3,7,9-10,12H2,1-2H3

> <INCHI_KEY>
QJYVSAYVZYKUJL-UHFFFAOYSA-N

> <FORMULA>
C20H26N2O3

> <MOLECULAR_WEIGHT>
342.439

> <EXACT_MASS>
342.194342705

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
37.483408130603046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-ethyl-6-[hydroxy(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-ol

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.8140596319999995

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.36607054174187

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.713541794870814

> <JCHEM_PKA_STRONGEST_BASIC>
8.770075449026555

> <JCHEM_POLAR_SURFACE_AREA>
65.82000000000001

> <JCHEM_REFRACTIVITY>
96.02360000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-ethyl-6-[hydroxy(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242547
     RDKit          3D
(2R,4S,5R)-5-Ethyl-2-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicycl...
 51 54  0  0  0  0  0  0  0  0999 V2000
   -4.2084    2.3880   -0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7837    0.9963   -1.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3609    0.2896    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4605    0.2722    0.8685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1614    0.9554    0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4654   -0.0405    1.4401 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125   -0.9190    2.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9995   -1.8685    1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9185   -1.1428   -0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4414   -1.0454   -0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6353   -0.9407    0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7207   -0.3307    0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6134    0.8353   -0.3011 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686   -1.2113   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5579   -2.5625   -0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146   -3.3087   -0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8294   -2.7951   -1.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0634   -1.4921   -0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3538   -1.0144   -0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6616    0.3034   -0.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6606    1.1240   -0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9689    2.4545    0.0278 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9394    3.2930    0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3758    0.6207   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0490   -0.6814   -0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4249    2.9585   -0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1688    2.3504   -0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4179    2.9627   -1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0238    0.9549   -2.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6750    0.4624   -1.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6075    1.1531    1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5754    1.6953    1.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5818    1.4488   -0.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1670   -0.3973    2.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8145   -1.5564    2.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4076   -2.8135    1.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0600   -2.0294    1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5205   -1.6167   -1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2599   -0.1420   -1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1967   -1.9707   -1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5788   -1.9004    1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0519   -0.0194    1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7525    0.7288   -1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5803   -2.9720   -0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3818   -4.3626   -1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1366   -1.6662   -1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6445    0.7017   -0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4332    2.8911    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3368    4.2909    0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1801    3.3652   -0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6526    1.3035    0.3484 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  2  0
  9  3  1  0
 25 14  1  0
 11  6  1  0
 25 18  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 15 44  1  0
 16 45  1  0
 19 46  1  0
 20 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
M  END

HEADER    PROTEIN                                 01-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-SEP-21         0                                  
HETATM    1  C   UNK     0      -3.197  -8.955   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.681  -8.688   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       5.514  -0.311   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.847  -3.391   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.671  -6.973   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8   25                                             
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   24                                                  
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                                                            
CONECT   24   11                                                            
CONECT   25    3                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0242547
HETATM    1  C1  UNL     1      -4.208   2.388  -0.891  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.784   0.996  -1.245  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.361   0.290   0.012  1.00  0.00           C  
HETATM    4  O1  UNL     1      -4.461   0.272   0.869  1.00  0.00           O  
HETATM    5  C4  UNL     1      -2.161   0.955   0.663  1.00  0.00           C  
HETATM    6  N1  UNL     1      -1.465  -0.040   1.440  1.00  0.00           N  
HETATM    7  C5  UNL     1      -2.412  -0.919   2.117  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.999  -1.869   1.068  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.919  -1.143  -0.263  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.441  -1.045  -0.682  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.635  -0.941   0.622  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.721  -0.331   0.409  1.00  0.00           C  
HETATM   13  O2  UNL     1       0.613   0.835  -0.301  1.00  0.00           O  
HETATM   14  C11 UNL     1       1.769  -1.211  -0.068  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.558  -2.563  -0.343  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.615  -3.309  -0.806  1.00  0.00           C  
HETATM   17  N2  UNL     1       3.829  -2.795  -1.001  1.00  0.00           N  
HETATM   18  C14 UNL     1       4.063  -1.492  -0.742  1.00  0.00           C  
HETATM   19  C15 UNL     1       5.354  -1.014  -0.955  1.00  0.00           C  
HETATM   20  C16 UNL     1       5.662   0.303  -0.699  1.00  0.00           C  
HETATM   21  C17 UNL     1       4.661   1.124  -0.231  1.00  0.00           C  
HETATM   22  O3  UNL     1       4.969   2.455   0.028  1.00  0.00           O  
HETATM   23  C18 UNL     1       3.939   3.293   0.508  1.00  0.00           C  
HETATM   24  C19 UNL     1       3.376   0.621  -0.027  1.00  0.00           C  
HETATM   25  C20 UNL     1       3.049  -0.681  -0.275  1.00  0.00           C  
HETATM   26  H1  UNL     1      -3.425   2.959  -0.359  1.00  0.00           H  
HETATM   27  H2  UNL     1      -5.169   2.350  -0.342  1.00  0.00           H  
HETATM   28  H3  UNL     1      -4.418   2.963  -1.827  1.00  0.00           H  
HETATM   29  H4  UNL     1      -3.024   0.955  -2.048  1.00  0.00           H  
HETATM   30  H5  UNL     1      -4.675   0.462  -1.634  1.00  0.00           H  
HETATM   31  H6  UNL     1      -4.608   1.153   1.291  1.00  0.00           H  
HETATM   32  H7  UNL     1      -2.575   1.695   1.395  1.00  0.00           H  
HETATM   33  H8  UNL     1      -1.582   1.449  -0.108  1.00  0.00           H  
HETATM   34  H9  UNL     1      -3.167  -0.397   2.694  1.00  0.00           H  
HETATM   35  H10 UNL     1      -1.815  -1.556   2.804  1.00  0.00           H  
HETATM   36  H11 UNL     1      -2.408  -2.814   1.022  1.00  0.00           H  
HETATM   37  H12 UNL     1      -4.060  -2.029   1.289  1.00  0.00           H  
HETATM   38  H13 UNL     1      -3.520  -1.617  -1.042  1.00  0.00           H  
HETATM   39  H14 UNL     1      -1.260  -0.142  -1.310  1.00  0.00           H  
HETATM   40  H15 UNL     1      -1.197  -1.971  -1.213  1.00  0.00           H  
HETATM   41  H16 UNL     1      -0.579  -1.900   1.117  1.00  0.00           H  
HETATM   42  H17 UNL     1       1.052  -0.019   1.460  1.00  0.00           H  
HETATM   43  H18 UNL     1       0.752   0.729  -1.262  1.00  0.00           H  
HETATM   44  H19 UNL     1       0.580  -2.972  -0.169  1.00  0.00           H  
HETATM   45  H20 UNL     1       2.382  -4.363  -1.003  1.00  0.00           H  
HETATM   46  H21 UNL     1       6.137  -1.666  -1.323  1.00  0.00           H  
HETATM   47  H22 UNL     1       6.645   0.702  -0.853  1.00  0.00           H  
HETATM   48  H23 UNL     1       3.433   2.891   1.388  1.00  0.00           H  
HETATM   49  H24 UNL     1       4.337   4.291   0.785  1.00  0.00           H  
HETATM   50  H25 UNL     1       3.180   3.365  -0.307  1.00  0.00           H  
HETATM   51  H26 UNL     1       2.653   1.303   0.348  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4    5    9
CONECT    4   31
CONECT    5    6   32   33
CONECT    6    7   11
CONECT    7    8   34   35
CONECT    8    9   36   37
CONECT    9   10   38
CONECT   10   11   39   40
CONECT   11   12   41
CONECT   12   13   14   42
CONECT   13   43
CONECT   14   15   15   25
CONECT   15   16   44
CONECT   16   17   17   45
CONECT   17   18
CONECT   18   19   19   25
CONECT   19   20   46
CONECT   20   21   21   47
CONECT   21   22   24
CONECT   22   23
CONECT   23   48   49   50
CONECT   24   25   25   51
END

HMDB0242547
     RDKit          3D
(2R,4S,5R)-5-Ethyl-2-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicycl...
 51 54  0  0  0  0  0  0  0  0999 V2000
   -4.2084    2.3880   -0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7837    0.9963   -1.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3609    0.2896    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4605    0.2722    0.8685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1614    0.9554    0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4654   -0.0405    1.4401 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125   -0.9190    2.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9995   -1.8685    1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9185   -1.1428   -0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4414   -1.0454   -0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6353   -0.9407    0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7207   -0.3307    0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6134    0.8353   -0.3011 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686   -1.2113   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5579   -2.5625   -0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146   -3.3087   -0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8294   -2.7951   -1.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0634   -1.4921   -0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3538   -1.0144   -0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6616    0.3034   -0.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6606    1.1240   -0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9689    2.4545    0.0278 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9394    3.2930    0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3758    0.6207   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0490   -0.6814   -0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4249    2.9585   -0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1688    2.3504   -0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4179    2.9627   -1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0238    0.9549   -2.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6750    0.4624   -1.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6075    1.1531    1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5754    1.6953    1.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5818    1.4488   -0.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1670   -0.3973    2.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8145   -1.5564    2.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4076   -2.8135    1.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0600   -2.0294    1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5205   -1.6167   -1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2599   -0.1420   -1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1967   -1.9707   -1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5788   -1.9004    1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0519   -0.0194    1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7525    0.7288   -1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5803   -2.9720   -0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3818   -4.3626   -1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1366   -1.6662   -1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6445    0.7017   -0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4332    2.8911    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3368    4.2909    0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1801    3.3652   -0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6526    1.3035    0.3484 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  2  0
  9  3  1  0
 25 14  1  0
 11  6  1  0
 25 18  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 15 44  1  0
 16 45  1  0
 19 46  1  0
 20 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₆N₂O₃

Average Molecular Weight

342.439

Monoisotopic Molecular Weight

342.194342705

IUPAC Name

3-ethyl-6-[hydroxy(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-ol

Traditional Name

3-ethyl-6-[hydroxy(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-ol

CAS Registry Number

Not Available

SMILES

CCC1(O)CN2CCC1CC2C(O)C1=C2C=C(OC)C=CC2=NC=C1

InChI Identifier

InChI=1S/C20H26N2O3/c1-3-20(24)12-22-9-7-13(20)10-18(22)19(23)15-6-8-21-17-5-4-14(25-2)11-16(15)17/h4-6,8,11,13,18-19,23-24H,3,7,9-10,12H2,1-2H3

InChI Key

QJYVSAYVZYKUJL-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
Anisole
Phenol ether
Quinuclidine
Alkyl aryl ether
Aralkylamine
Pyridine
Benzenoid
Piperidine
Heteroaromatic compound
Tertiary alcohol
Secondary alcohol
Tertiary aliphatic amine
1,2-aminoalcohol
Tertiary amine
Azacycle
Ether
Organoheterocyclic compound
Organonitrogen compound
Alcohol
Organic nitrogen compound
Hydrocarbon derivative
Amine
Organooxygen compound
Organic oxygen compound
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	1.85	ALOGPS
logP	1.81	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	13.71	ChemAxon
pKa (Strongest Basic)	8.77	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	65.82 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	96.02 m³·mol⁻¹	ChemAxon
Polarizability	37.48 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]+	183.46	30932474
DeepCCS	[M-H]-	181.102	30932474
DeepCCS	[M-2H]-	215.126	30932474
DeepCCS	[M+Na]+	190.523	30932474
AllCCS	[M+H]+	184.3	32859911
AllCCS	[M+H-H2O]+	181.4	32859911
AllCCS	[M+NH4]+	186.9	32859911
AllCCS	[M+Na]+	187.7	32859911
AllCCS	[M-H]-	184.6	32859911
AllCCS	[M+Na-2H]-	184.7	32859911
AllCCS	[M+HCOO]-	185.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2R,4S,5R)-5-Ethyl-2-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-5-ol	CCC1(O)CN2CCC1CC2C(O)C1=C2C=C(OC)C=CC2=NC=C1	3710.9	Standard polar	33892256
(2R,4S,5R)-5-Ethyl-2-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-5-ol	CCC1(O)CN2CCC1CC2C(O)C1=C2C=C(OC)C=CC2=NC=C1	2886.6	Standard non polar	33892256
(2R,4S,5R)-5-Ethyl-2-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-5-ol	CCC1(O)CN2CCC1CC2C(O)C1=C2C=C(OC)C=CC2=NC=C1	3085.0	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 - (2R,4S,5R)-5-Ethyl-2-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-5-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-0901000000-9210de4d76df547e46b4	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,4S,5R)-5-Ethyl-2-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-5-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,4S,5R)-5-Ethyl-2-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-5-ol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,4S,5R)-5-Ethyl-2-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-5-ol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,4S,5R)-5-Ethyl-2-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-5-ol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,4S,5R)-5-Ethyl-2-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-5-ol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,4S,5R)-5-Ethyl-2-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-5-ol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,4S,5R)-5-Ethyl-2-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-5-ol GC-MS (TBDMS_2_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 - (2R,4S,5R)-5-Ethyl-2-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-5-ol 10V, Positive-QTOF	splash10-0006-0009000000-8f5b04b7eaa3b2f35edd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,4S,5R)-5-Ethyl-2-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-5-ol 20V, Positive-QTOF	splash10-0006-0009000000-d71e009d8ddc69c293fc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,4S,5R)-5-Ethyl-2-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-5-ol 40V, Positive-QTOF	splash10-0006-0926000000-a4a596c028143dc134e7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,4S,5R)-5-Ethyl-2-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-5-ol 10V, Negative-QTOF	splash10-0006-0009000000-75d583c4a809914f2893	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,4S,5R)-5-Ethyl-2-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-5-ol 20V, Negative-QTOF	splash10-0006-0129000000-a26e32ec49f4a1207f08	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,4S,5R)-5-Ethyl-2-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-5-ol 40V, Negative-QTOF	splash10-0ab9-0901000000-0849b72c48acdcc7f073	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

14785424

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13217488

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 (2R,4S,5R)-5-Ethyl-2-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-5-ol (HMDB0242547)

MOL for HMDB0242547 ((2R,4S,5R)-5-Ethyl-2-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-5-ol)

3D MOL for HMDB0242547 ((2R,4S,5R)-5-Ethyl-2-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-5-ol)

3D SDF for HMDB0242547 ((2R,4S,5R)-5-Ethyl-2-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-5-ol)

3D-SDF for HMDB0242547 ((2R,4S,5R)-5-Ethyl-2-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-5-ol)

PDB for HMDB0242547 ((2R,4S,5R)-5-Ethyl-2-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-5-ol)

3D PDB for HMDB0242547 ((2R,4S,5R)-5-Ethyl-2-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-5-ol)

SMILES for HMDB0242547 ((2R,4S,5R)-5-Ethyl-2-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-5-ol)

INCHI for HMDB0242547 ((2R,4S,5R)-5-Ethyl-2-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-5-ol)

Structure for HMDB0242547 ((2R,4S,5R)-5-Ethyl-2-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-5-ol)

3D Structure for HMDB0242547 ((2R,4S,5R)-5-Ethyl-2-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-5-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra