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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:55:37 UTC

Update Date

2021-09-26 22:52:46 UTC

HMDB ID

HMDB0244793

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate

Description

6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]octane. Based on a literature review very few articles have been published on 6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate 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

HMDB0247076
     RDKit          3D
(6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-3-hydroxy-2-phenylpro...
 45 47  0  0  0  0  0  0  0  0999 V2000
   -3.6855    1.8717    0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0308    0.6627   -0.1150 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3520    0.4752   -1.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8632    0.6981   -1.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3185    0.2384    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1184   -0.5036   -0.1863 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1156   -0.0703    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1366    0.9961    0.9311 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3825   -0.7912    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6978   -0.8487   -1.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8907   -1.5299   -1.6733 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4871   -0.0389    0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6904    1.2749    0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7161    2.0365    0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5262    1.4241    1.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3095    0.1112    2.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2946   -0.6516    1.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2088   -0.6563    0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6605   -0.5304    0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0546    1.1503    0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8770    3.0751    0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359    2.0150    2.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9659   -0.3439    2.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277   -1.6937    1.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9194   -1.7332    0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0340   -0.4321    1.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2949   -0.5564    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1806   -1.6955   -0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1263   -3.3732    0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2472   -1.1380   -2.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5819   -1.5159   -1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 04121502082D          

 22 24  0  0  0  0            999 V2000
   -0.9739    0.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2594    0.1907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5222   -0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9478   -0.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0095    0.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4047    0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4111    0.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8758    1.4362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8236    0.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6623   -0.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6623   -1.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0912   -3.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0912   -4.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3768   -4.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6623   -3.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0244793

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C2CC(O)C1CC(C2)OC(=O)C(CO)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3

> <INCHI_KEY>
WTQYWNWRJNXDEG-UHFFFAOYSA-N

> <FORMULA>
C17H23NO4

> <MOLECULAR_WEIGHT>
305.374

> <EXACT_MASS>
305.162708225

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
32.28398251280119

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
0.4235434036666667

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.242167959533525

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.444837042780517

> <JCHEM_PKA_STRONGEST_BASIC>
8.842587954522479

> <JCHEM_POLAR_SURFACE_AREA>
70.0

> <JCHEM_REFRACTIVITY>
82.13430000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247076
     RDKit          3D
(6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-3-hydroxy-2-phenylpro...
 45 47  0  0  0  0  0  0  0  0999 V2000
   -3.6855    1.8717    0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0308    0.6627   -0.1150 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3520    0.4752   -1.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8632    0.6981   -1.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3185    0.2384    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1184   -0.5036   -0.1863 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1156   -0.0703    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1366    0.9961    0.9311 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3825   -0.7912    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6978   -0.8487   -1.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8907   -1.5299   -1.6733 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4871   -0.0389    0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6904    1.2749    0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7161    2.0365    0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5262    1.4241    1.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3095    0.1112    2.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2946   -0.6516    1.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2088   -0.6563    0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6605   -0.5304    0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0727   -1.6050   -0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4515   -2.8230   -0.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5399   -1.0107   -1.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6240    2.4360    0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0032    2.5344    0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5932    1.7743   -1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3943    0.1384   -2.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1263   -3.3732    0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2472   -1.1380   -2.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5819   -1.5159   -1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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  4  5  1  0
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 19  2  1  0
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 17 12  1  0
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  3 26  1  0
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 18 40  1  0
 19 41  1  0
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 21 43  1  0
 22 44  1  0
 22 45  1  0
M  END

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0      -1.818   1.126   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -0.484   0.356   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -0.975  -1.359   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.497  -1.813   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.769  -0.945   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.884   0.591   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.755   1.638   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.767   1.409   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.635   2.681   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.537   0.075   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.103  -1.715   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.103  -3.255   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.769  -4.025   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.437  -4.025   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.770  -3.255   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.104  -4.025   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.437  -5.565   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.770  -6.335   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.770  -7.875   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.437  -8.645   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.103  -7.875   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.103  -6.335   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    3                                                       
CONECT   11    5   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0257087
HETATM    1  C1  UNL     1       4.413   1.907  -0.454  1.00  0.00           C  
HETATM    2  N1  UNL     1       3.287   1.036  -0.460  1.00  0.00           N  
HETATM    3  C2  UNL     1       3.111   0.317  -1.700  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.660  -0.095  -1.789  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.013  -0.014  -0.422  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.228  -0.648  -0.374  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.424   0.016  -0.127  1.00  0.00           C  
HETATM    8  O2  UNL     1      -1.381   1.246   0.063  1.00  0.00           O  
HETATM    9  C6  UNL     1      -2.664  -0.798  -0.109  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.648  -1.851   0.974  1.00  0.00           C  
HETATM   11  O3  UNL     1      -3.857  -2.541   0.887  1.00  0.00           O  
HETATM   12  C8  UNL     1      -3.817   0.119   0.173  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.835   0.287  -0.741  1.00  0.00           C  
HETATM   14  C10 UNL     1      -5.894   1.135  -0.472  1.00  0.00           C  
HETATM   15  C11 UNL     1      -5.976   1.842   0.712  1.00  0.00           C  
HETATM   16  C12 UNL     1      -4.949   1.665   1.619  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.876   0.813   1.359  1.00  0.00           C  
HETATM   18  C14 UNL     1       1.901  -0.540   0.666  1.00  0.00           C  
HETATM   19  C15 UNL     1       3.329  -0.014   0.512  1.00  0.00           C  
HETATM   20  C16 UNL     1       4.189  -1.086  -0.103  1.00  0.00           C  
HETATM   21  O4  UNL     1       5.541  -0.861   0.148  1.00  0.00           O  
HETATM   22  C17 UNL     1       3.924  -0.958  -1.567  1.00  0.00           C  
HETATM   23  H1  UNL     1       4.515   2.416  -1.446  1.00  0.00           H  
HETATM   24  H2  UNL     1       5.360   1.452  -0.131  1.00  0.00           H  
HETATM   25  H3  UNL     1       4.205   2.730   0.289  1.00  0.00           H  
HETATM   26  H4  UNL     1       3.452   0.883  -2.572  1.00  0.00           H  
HETATM   27  H5  UNL     1       1.538  -1.103  -2.238  1.00  0.00           H  
HETATM   28  H6  UNL     1       1.135   0.607  -2.471  1.00  0.00           H  
HETATM   29  H7  UNL     1       0.843   1.076  -0.229  1.00  0.00           H  
HETATM   30  H8  UNL     1      -2.764  -1.273  -1.088  1.00  0.00           H  
HETATM   31  H9  UNL     1      -2.577  -1.333   1.965  1.00  0.00           H  
HETATM   32  H10 UNL     1      -1.767  -2.513   0.887  1.00  0.00           H  
HETATM   33  H11 UNL     1      -3.788  -3.226   0.162  1.00  0.00           H  
HETATM   34  H12 UNL     1      -4.778  -0.261  -1.664  1.00  0.00           H  
HETATM   35  H13 UNL     1      -6.701   1.279  -1.174  1.00  0.00           H  
HETATM   36  H14 UNL     1      -6.801   2.507   0.930  1.00  0.00           H  
HETATM   37  H15 UNL     1      -4.981   2.205   2.559  1.00  0.00           H  
HETATM   38  H16 UNL     1      -3.083   0.683   2.071  1.00  0.00           H  
HETATM   39  H17 UNL     1       1.523  -0.130   1.631  1.00  0.00           H  
HETATM   40  H18 UNL     1       1.888  -1.637   0.756  1.00  0.00           H  
HETATM   41  H19 UNL     1       3.738   0.296   1.489  1.00  0.00           H  
HETATM   42  H20 UNL     1       3.928  -2.100   0.267  1.00  0.00           H  
HETATM   43  H21 UNL     1       6.063  -0.791  -0.707  1.00  0.00           H  
HETATM   44  H22 UNL     1       4.874  -0.889  -2.157  1.00  0.00           H  
HETATM   45  H23 UNL     1       3.360  -1.854  -1.901  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   19
CONECT    3    4   22   26
CONECT    4    5   27   28
CONECT    5    6   18   29
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   12   30
CONECT   10   11   31   32
CONECT   11   33
CONECT   12   13   13   17
CONECT   13   14   34
CONECT   14   15   15   35
CONECT   15   16   36
CONECT   16   17   17   37
CONECT   17   38
CONECT   18   19   39   40
CONECT   19   20   41
CONECT   20   21   22   42
CONECT   21   43
CONECT   22   44   45
END

HMDB0247076
     RDKit          3D
(6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-3-hydroxy-2-phenylpro...
 45 47  0  0  0  0  0  0  0  0999 V2000
   -3.6855    1.8717    0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0308    0.6627   -0.1150 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3520    0.4752   -1.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8632    0.6981   -1.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3185    0.2384    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1184   -0.5036   -0.1863 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1156   -0.0703    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1366    0.9961    0.9311 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3825   -0.7912    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6978   -0.8487   -1.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8907   -1.5299   -1.6733 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4871   -0.0389    0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6904    1.2749    0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7161    2.0365    0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5262    1.4241    1.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3095    0.1112    2.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2946   -0.6516    1.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2088   -0.6563    0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6605   -0.5304    0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0727   -1.6050   -0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4515   -2.8230   -0.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5399   -1.0107   -1.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6240    2.4360    0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0032    2.5344    0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2283    1.6890    1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7212    1.1099   -2.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5932    1.7743   -1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3943    0.1384   -2.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0546    1.1503    0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3361   -1.8420    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8223    0.1908   -1.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8682   -1.2919   -2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6789   -0.9618   -1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0455    1.7354   -0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8770    3.0751    0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359    2.0150    2.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9659   -0.3439    2.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277   -1.6937    1.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9194   -1.7332    0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0340   -0.4321    1.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2949   -0.5564    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1806   -1.6955   -0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1263   -3.3732    0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2472   -1.1380   -2.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5819   -1.5159   -1.8858 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  5 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 19  2  1  0
 22  3  1  0
 17 12  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoic acid	Generator
6-Hydroxyhyoscyamine	MeSH, HMDB
Anisodamine	MeSH, HMDB
Anisodamine hydrobromide	MeSH, HMDB
Racanisodamine	MeSH, HMDB

Chemical Formula

C₁₇H₂₃NO₄

Average Molecular Weight

305.374

Monoisotopic Molecular Weight

305.162708225

IUPAC Name

6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate

Traditional Name

6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate

CAS Registry Number

Not Available

SMILES

CN1C2CC(O)C1CC(C2)OC(=O)C(CO)C1=CC=CC=C1

InChI Identifier

InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3

InChI Key

WTQYWNWRJNXDEG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]Octane.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Tropane alkaloids

Sub Class

Not Available

Direct Parent

Tropane alkaloids

Alternative Parents

Substituents

Tropane alkaloid
Beta-hydroxy acid
Monocyclic benzene moiety
Hydroxy acid
Piperidine
N-alkylpyrrolidine
Benzenoid
Pyrrolidine
Cyclic alcohol
1,2-aminoalcohol
Amino acid or derivatives
Carboxylic acid ester
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Primary alcohol
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organooxygen 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	0.82	ALOGPS
logP	0.42	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	14.44	ChemAxon
pKa (Strongest Basic)	8.84	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	70 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	82.13 m³·mol⁻¹	ChemAxon
Polarizability	32.28 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	171.555	30932474
DeepCCS	[M-H]-	169.198	30932474
DeepCCS	[M-2H]-	202.084	30932474
DeepCCS	[M+Na]+	177.649	30932474
AllCCS	[M+H]+	175.2	32859911
AllCCS	[M+H-H2O]+	172.2	32859911
AllCCS	[M+NH4]+	178.1	32859911
AllCCS	[M+Na]+	178.9	32859911
AllCCS	[M-H]-	172.3	32859911
AllCCS	[M+Na-2H]-	172.3	32859911
AllCCS	[M+HCOO]-	172.4	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate,1TMS,isomer #1	CN1C2CC(OC(=O)C(CO)C3=CC=CC=C3)CC1C(O[Si](C)(C)C)C2	2443.4	Semi standard non polar	33892256
6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate,1TMS,isomer #1	CN1C2CC(OC(=O)C(CO)C3=CC=CC=C3)CC1C(O[Si](C)(C)C)C2	2360.8	Standard non polar	33892256
6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate,1TMS,isomer #1	CN1C2CC(OC(=O)C(CO)C3=CC=CC=C3)CC1C(O[Si](C)(C)C)C2	3247.1	Standard polar	33892256
6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate,1TMS,isomer #2	CN1C2CC(OC(=O)C(CO[Si](C)(C)C)C3=CC=CC=C3)CC1C(O)C2	2408.4	Semi standard non polar	33892256
6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate,1TMS,isomer #2	CN1C2CC(OC(=O)C(CO[Si](C)(C)C)C3=CC=CC=C3)CC1C(O)C2	2415.8	Standard non polar	33892256
6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate,1TMS,isomer #2	CN1C2CC(OC(=O)C(CO[Si](C)(C)C)C3=CC=CC=C3)CC1C(O)C2	3325.1	Standard polar	33892256
6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate,2TMS,isomer #1	CN1C2CC(OC(=O)C(CO[Si](C)(C)C)C3=CC=CC=C3)CC1C(O[Si](C)(C)C)C2	2434.0	Semi standard non polar	33892256
6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate,2TMS,isomer #1	CN1C2CC(OC(=O)C(CO[Si](C)(C)C)C3=CC=CC=C3)CC1C(O[Si](C)(C)C)C2	2468.5	Standard non polar	33892256
6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate,2TMS,isomer #1	CN1C2CC(OC(=O)C(CO[Si](C)(C)C)C3=CC=CC=C3)CC1C(O[Si](C)(C)C)C2	3101.3	Standard polar	33892256
6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate,1TBDMS,isomer #1	CN1C2CC(OC(=O)C(CO)C3=CC=CC=C3)CC1C(O[Si](C)(C)C(C)(C)C)C2	2657.5	Semi standard non polar	33892256
6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate,1TBDMS,isomer #1	CN1C2CC(OC(=O)C(CO)C3=CC=CC=C3)CC1C(O[Si](C)(C)C(C)(C)C)C2	2590.6	Standard non polar	33892256
6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate,1TBDMS,isomer #1	CN1C2CC(OC(=O)C(CO)C3=CC=CC=C3)CC1C(O[Si](C)(C)C(C)(C)C)C2	3363.4	Standard polar	33892256
6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate,1TBDMS,isomer #2	CN1C2CC(OC(=O)C(CO[Si](C)(C)C(C)(C)C)C3=CC=CC=C3)CC1C(O)C2	2642.7	Semi standard non polar	33892256
6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate,1TBDMS,isomer #2	CN1C2CC(OC(=O)C(CO[Si](C)(C)C(C)(C)C)C3=CC=CC=C3)CC1C(O)C2	2650.3	Standard non polar	33892256
6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate,1TBDMS,isomer #2	CN1C2CC(OC(=O)C(CO[Si](C)(C)C(C)(C)C)C3=CC=CC=C3)CC1C(O)C2	3444.9	Standard polar	33892256
6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate,2TBDMS,isomer #1	CN1C2CC(OC(=O)C(CO[Si](C)(C)C(C)(C)C)C3=CC=CC=C3)CC1C(O[Si](C)(C)C(C)(C)C)C2	2854.7	Semi standard non polar	33892256
6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate,2TBDMS,isomer #1	CN1C2CC(OC(=O)C(CO[Si](C)(C)C(C)(C)C)C3=CC=CC=C3)CC1C(O[Si](C)(C)C(C)(C)C)C2	2894.8	Standard non polar	33892256
6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate,2TBDMS,isomer #1	CN1C2CC(OC(=O)C(CO[Si](C)(C)C(C)(C)C)C3=CC=CC=C3)CC1C(O[Si](C)(C)C(C)(C)C)C2	3307.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-4920000000-e6d31d4ffc9cf4fbee11	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate 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 - 6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate 10V, Positive-QTOF	splash10-0a4i-0019000000-f703ad66a774bed67573	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate 20V, Positive-QTOF	splash10-0a4i-1669000000-a75b369163d9f9fb3486	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate 40V, Positive-QTOF	splash10-006y-9810000000-c2022666b2570385e869	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate 10V, Negative-QTOF	splash10-0udi-0905000000-958fd3519fe84562e760	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate 20V, Negative-QTOF	splash10-0fki-0900000000-72360fc96aa57bf70290	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate 40V, Negative-QTOF	splash10-0gb9-2900000000-abc092bf0dde4a370889	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

2113

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate (HMDB0244793)

MOL for HMDB0244793 (6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate)

3D MOL for HMDB0244793 (6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate)

3D SDF for HMDB0244793 (6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate)

3D-SDF for HMDB0244793 (6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate)

PDB for HMDB0244793 (6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate)

3D PDB for HMDB0244793 (6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate)

SMILES for HMDB0244793 (6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate)

INCHI for HMDB0244793 (6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate)

Structure for HMDB0244793 (6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate)

3D Structure for HMDB0244793 (6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra