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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:12:22 UTC

Update Date

2022-03-07 02:55:57 UTC

HMDB ID

HMDB0038858

Secondary Accession Numbers

HMDB38858

Metabolite Identification

Common Name

Oolongtheanin

Description

Oolongtheanin is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, oolongtheanin is found, on average, in the highest concentration in tea. oolongtheanin has also been detected, but not quantified in, . This could make oolongtheanin a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 09121200122D          

 53 60  0  0  0  0            999 V2000
    3.0327   -3.1631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3152   -2.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5976   -3.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8801   -2.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636   -3.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5538   -2.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854   -1.7932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4026   -1.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7503   -1.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0327   -1.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3152   -1.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5976   -1.5324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8801   -1.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636   -1.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5538   -1.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2715   -1.5324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2722    0.2929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4892    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2284   -0.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765   -0.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2936    1.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8585    1.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0541    0.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2715    3.3588    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
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  2  0  0  0  0
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  5 17  1  0  0  0  0
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  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
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 29 40  1  0  0  0  0
 30 37  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 44  1  0  0  0  0
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 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 48  1  0  0  0  0
 45 46  1  0  0  0  0
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 46 51  2  0  0  0  0
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 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 50 53  1  0  0  0  0
 51 52  1  0  0  0  0
M  END

HMDB0038858
     RDKit          3D
Oolongtheanin
 81 88  0  0  0  0  0  0  0  0999 V2000
    2.9176    1.4999    2.1364 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3566    1.5041    0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0883    0.4067    0.2082 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3624   -0.6959    0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1513   -1.9445    0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900   -3.0015    1.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8461   -4.0669    2.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2199   -4.1736    2.2357 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0562   -5.0689    2.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6784   -5.0261    2.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1018   -6.0326    3.0749 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -3.9430    1.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9193   -2.9412    1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244   -1.8983    0.6149 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0118   -0.8286    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2498   -1.1918   -4.2261 O   0  0  0  0  0  0  0  0  0  0  0  0
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 53 81  1  0
M  END


  Mrv0541 09121200122D          

 53 60  0  0  0  0            999 V2000
    3.0327   -3.1631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3152   -2.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5976   -3.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8801   -2.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636   -3.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038858

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CC2=C(OC1C1=CC(=O)C3(O)OC4=C(C13)C(=CC(O)=C4O)C1OC3=C(CC1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=CC(O)=C3)C=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C36H28O17/c37-12-3-18(39)14-7-23(44)32(50-24(14)5-12)17-10-27(45)36(49)29(17)28-16(8-22(43)31(47)34(28)53-36)33-26(9-15-19(40)4-13(38)6-25(15)51-33)52-35(48)11-1-20(41)30(46)21(42)2-11/h1-6,8,10,23,26,29,32-33,37-44,46-47,49H,7,9H2

> <INCHI_KEY>
BEHKEBMWHIDHDT-UHFFFAOYSA-N

> <FORMULA>
C36H28O17

> <MOLECULAR_WEIGHT>
732.5973

> <EXACT_MASS>
732.13264947

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
69.81345949573969

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-2-[6,9,10-trihydroxy-5-oxo-3-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(8),3,9,11-tetraen-12-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
3.443617021666666

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.85179157186992

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.024817829036504

> <JCHEM_PKA_STRONGEST_BASIC>
-5.423935522336284

> <JCHEM_POLAR_SURFACE_AREA>
293.59

> <JCHEM_REFRACTIVITY>
177.5251

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-[6,9,10-trihydroxy-5-oxo-3-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(8),3,9,11-tetraen-12-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038858
     RDKit          3D
Oolongtheanin
 81 88  0  0  0  0  0  0  0  0999 V2000
    2.9176    1.4999    2.1364 O   0  0  0  0  0  0  0  0  0  0  0  0
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 53 81  1  0
M  END

HEADER    PROTEIN                                 12-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-12         0                                  
HETATM    1  O   UNK     0       5.661  -5.904   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.322  -5.174   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.982  -5.904   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.643  -5.174   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.305  -5.904   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.034  -5.174   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.679  -3.347   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.218  -2.495   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.000  -3.591   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.661  -2.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.322  -3.591   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.982  -2.860   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.643  -3.591   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.305  -2.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.034  -3.591   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.373  -2.860   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.305  -7.488   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       7.975   0.547   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.513   1.399   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.296   0.305   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.026  -1.277   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.609  -1.034   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.192  -1.034   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       7.609   3.713   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.148   2.982   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.687   3.469   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.469   2.373   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.834   0.790   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.982   0.425   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.322  -0.425   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.687   5.052   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -7.000   4.322   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -7.000   2.739   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.340   2.008   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.340   0.425   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.000  -0.425   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.661   0.425   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.661   2.008   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.322   2.739   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.982   2.008   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.643   2.739   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.303   2.008   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.303   0.425   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -9.679  -0.425   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       1.886   6.270   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       0.792   5.661   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.792   4.443   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.303   3.834   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.277   4.443   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.277   5.661   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.303   6.270   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -0.303   7.488   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -2.373   6.270   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6   17                                                  
CONECT    6    5   15                                                       
CONECT    7    8                                                            
CONECT    8    7    9   22                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   21                                                  
CONECT   11    2   10   12                                                  
CONECT   12   11   13                                                       
CONECT   13    4   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15    6   14   16                                                  
CONECT   16   15                                                            
CONECT   17    5                                                            
CONECT   18   19   22                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21   28                                                  
CONECT   21   10   20   22                                                  
CONECT   22    8   18   21   23                                             
CONECT   23   22                                                            
CONECT   24   25                                                            
CONECT   25   19   24   26                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   20   27   29                                                  
CONECT   29   28   30   40                                                  
CONECT   30   29   37                                                       
CONECT   31   26                                                            
CONECT   32   33                                                            
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   44                                                  
CONECT   36   35   37                                                       
CONECT   37   30   36   38                                                  
CONECT   38   33   37   39                                                  
CONECT   39   38   40                                                       
CONECT   40   29   39   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   48                                                  
CONECT   43   42                                                            
CONECT   44   35                                                            
CONECT   45   46                                                            
CONECT   46   45   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   42   47   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   53                                                  
CONECT   51   46   50   52                                                  
CONECT   52   51                                                            
CONECT   53   50                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  120    0
END

COMPND    HMDB0038858
HETATM    1  O1  UNL     1       2.918   1.500   2.136  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.357   1.504   0.973  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.088   0.407   0.208  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.362  -0.696   0.649  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.151  -1.945   0.818  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.290  -3.002   1.405  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.846  -4.067   2.083  1.00  0.00           C  
HETATM    8  O3  UNL     1       4.220  -4.174   2.236  1.00  0.00           O  
HETATM    9  C6  UNL     1       2.056  -5.069   2.635  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.678  -5.026   2.520  1.00  0.00           C  
HETATM   11  O4  UNL     1      -0.102  -6.033   3.075  1.00  0.00           O  
HETATM   12  C8  UNL     1       0.143  -3.943   1.834  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.919  -2.941   1.281  1.00  0.00           C  
HETATM   14  O5  UNL     1       0.324  -1.898   0.615  1.00  0.00           O  
HETATM   15  C10 UNL     1       1.012  -0.829   0.024  1.00  0.00           C  
HETATM   16  C11 UNL     1       0.948  -1.013  -1.426  1.00  0.00           C  
HETATM   17  C12 UNL     1       2.122  -0.997  -2.140  1.00  0.00           C  
HETATM   18  C13 UNL     1       2.065  -1.207  -3.502  1.00  0.00           C  
HETATM   19  O6  UNL     1       3.250  -1.192  -4.226  1.00  0.00           O  
HETATM   20  C14 UNL     1       0.832  -1.424  -4.092  1.00  0.00           C  
HETATM   21  O7  UNL     1       0.832  -1.633  -5.481  1.00  0.00           O  
HETATM   22  C15 UNL     1      -0.334  -1.437  -3.368  1.00  0.00           C  
HETATM   23  C16 UNL     1      -0.308  -1.225  -1.983  1.00  0.00           C  
HETATM   24  C17 UNL     1      -1.722  -1.292  -1.555  1.00  0.00           C  
HETATM   25  C18 UNL     1      -2.248  -0.175  -0.779  1.00  0.00           C  
HETATM   26  C19 UNL     1      -2.520  -0.012   0.679  1.00  0.00           C  
HETATM   27  O8  UNL     1      -2.871   1.326   1.005  1.00  0.00           O  
HETATM   28  C20 UNL     1      -4.184   1.673   1.214  1.00  0.00           C  
HETATM   29  C21 UNL     1      -4.749   2.830   0.724  1.00  0.00           C  
HETATM   30  C22 UNL     1      -6.063   3.094   0.982  1.00  0.00           C  
HETATM   31  O9  UNL     1      -6.625   4.260   0.485  1.00  0.00           O  
HETATM   32  C23 UNL     1      -6.819   2.223   1.719  1.00  0.00           C  
HETATM   33  C24 UNL     1      -6.254   1.045   2.221  1.00  0.00           C  
HETATM   34  O10 UNL     1      -7.030   0.176   2.964  1.00  0.00           O  
HETATM   35  C25 UNL     1      -4.949   0.773   1.971  1.00  0.00           C  
HETATM   36  C26 UNL     1      -4.207  -0.427   2.421  1.00  0.00           C  
HETATM   37  C27 UNL     1      -3.531  -1.021   1.174  1.00  0.00           C  
HETATM   38  O11 UNL     1      -4.505  -1.322   0.257  1.00  0.00           O  
HETATM   39  C28 UNL     1      -2.584   0.840  -1.610  1.00  0.00           C  
HETATM   40  C29 UNL     1      -2.293   0.412  -2.988  1.00  0.00           C  
HETATM   41  O12 UNL     1      -1.986   1.040  -4.005  1.00  0.00           O  
HETATM   42  C30 UNL     1      -2.465  -1.078  -2.884  1.00  0.00           C  
HETATM   43  O13 UNL     1      -3.762  -1.489  -2.858  1.00  0.00           O  
HETATM   44  O14 UNL     1      -1.623  -1.642  -3.818  1.00  0.00           O  
HETATM   45  C31 UNL     1       4.122   2.657   0.489  1.00  0.00           C  
HETATM   46  C32 UNL     1       4.382   3.759   1.266  1.00  0.00           C  
HETATM   47  C33 UNL     1       5.097   4.842   0.803  1.00  0.00           C  
HETATM   48  O15 UNL     1       5.348   5.947   1.610  1.00  0.00           O  
HETATM   49  C34 UNL     1       5.576   4.821  -0.502  1.00  0.00           C  
HETATM   50  O16 UNL     1       6.288   5.931  -0.922  1.00  0.00           O  
HETATM   51  C35 UNL     1       5.336   3.731  -1.316  1.00  0.00           C  
HETATM   52  O17 UNL     1       5.809   3.699  -2.618  1.00  0.00           O  
HETATM   53  C36 UNL     1       4.603   2.658  -0.794  1.00  0.00           C  
HETATM   54  H1  UNL     1       2.093  -0.429   1.739  1.00  0.00           H  
HETATM   55  H2  UNL     1       3.922  -1.708   1.620  1.00  0.00           H  
HETATM   56  H3  UNL     1       3.732  -2.301  -0.036  1.00  0.00           H  
HETATM   57  H4  UNL     1       4.846  -3.496   1.868  1.00  0.00           H  
HETATM   58  H5  UNL     1       2.475  -5.909   3.167  1.00  0.00           H  
HETATM   59  H6  UNL     1      -0.304  -6.838   2.464  1.00  0.00           H  
HETATM   60  H7  UNL     1      -0.937  -3.931   1.758  1.00  0.00           H  
HETATM   61  H8  UNL     1       0.466   0.114   0.315  1.00  0.00           H  
HETATM   62  H9  UNL     1       3.104  -0.822  -1.696  1.00  0.00           H  
HETATM   63  H10 UNL     1       3.335  -1.329  -5.206  1.00  0.00           H  
HETATM   64  H11 UNL     1      -0.057  -1.797  -5.942  1.00  0.00           H  
HETATM   65  H12 UNL     1      -1.984  -2.263  -1.104  1.00  0.00           H  
HETATM   66  H13 UNL     1      -1.598  -0.214   1.230  1.00  0.00           H  
HETATM   67  H14 UNL     1      -4.147   3.536   0.131  1.00  0.00           H  
HETATM   68  H15 UNL     1      -6.623   5.119   0.996  1.00  0.00           H  
HETATM   69  H16 UNL     1      -7.867   2.414   1.937  1.00  0.00           H  
HETATM   70  H17 UNL     1      -6.647  -0.661   3.329  1.00  0.00           H  
HETATM   71  H18 UNL     1      -3.380  -0.144   3.117  1.00  0.00           H  
HETATM   72  H19 UNL     1      -4.799  -1.213   2.876  1.00  0.00           H  
HETATM   73  H20 UNL     1      -3.031  -1.958   1.490  1.00  0.00           H  
HETATM   74  H21 UNL     1      -5.351  -1.472   0.752  1.00  0.00           H  
HETATM   75  H22 UNL     1      -2.990   1.805  -1.367  1.00  0.00           H  
HETATM   76  H23 UNL     1      -3.844  -2.342  -2.360  1.00  0.00           H  
HETATM   77  H24 UNL     1       4.018   3.799   2.290  1.00  0.00           H  
HETATM   78  H25 UNL     1       5.867   6.726   1.270  1.00  0.00           H  
HETATM   79  H26 UNL     1       6.699   6.082  -1.817  1.00  0.00           H  
HETATM   80  H27 UNL     1       6.334   4.481  -2.975  1.00  0.00           H  
HETATM   81  H28 UNL     1       4.427   1.812  -1.457  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   45
CONECT    3    4
CONECT    4    5   15   54
CONECT    5    6   55   56
CONECT    6    7    7   13
CONECT    7    8    9
CONECT    8   57
CONECT    9   10   10   58
CONECT   10   11   12
CONECT   11   59
CONECT   12   13   13   60
CONECT   13   14
CONECT   14   15
CONECT   15   16   61
CONECT   16   17   17   23
CONECT   17   18   62
CONECT   18   19   20   20
CONECT   19   63
CONECT   20   21   22
CONECT   21   64
CONECT   22   23   23   44
CONECT   23   24
CONECT   24   25   42   65
CONECT   25   26   39   39
CONECT   26   27   37   66
CONECT   27   28
CONECT   28   29   29   35
CONECT   29   30   67
CONECT   30   31   32   32
CONECT   31   68
CONECT   32   33   69
CONECT   33   34   35   35
CONECT   34   70
CONECT   35   36
CONECT   36   37   71   72
CONECT   37   38   73
CONECT   38   74
CONECT   39   40   75
CONECT   40   41   41   42
CONECT   42   43   44
CONECT   43   76
CONECT   45   46   46   53
CONECT   46   47   77
CONECT   47   48   49   49
CONECT   48   78
CONECT   49   50   51
CONECT   50   79
CONECT   51   52   53   53
CONECT   52   80
CONECT   53   81
END

HMDB0038858
     RDKit          3D
Oolongtheanin
 81 88  0  0  0  0  0  0  0  0999 V2000
    2.9176    1.4999    2.1364 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3566    1.5041    0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0883    0.4067    0.2082 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3624   -0.6959    0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1513   -1.9445    0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900   -3.0015    1.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8461   -4.0669    2.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2199   -4.1736    2.2357 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0562   -5.0689    2.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6784   -5.0261    2.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1018   -6.0326    3.0749 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -3.9430    1.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9193   -2.9412    1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244   -1.8983    0.6149 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0118   -0.8286    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9485   -1.0128   -1.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1224   -0.9972   -2.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0649   -1.2069   -3.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2498   -1.1918   -4.2261 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8325   -1.4240   -4.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8322   -1.6333   -5.4806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3342   -1.4367   -3.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3081   -1.2249   -1.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224   -1.2923   -1.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2482   -0.1752   -0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5201   -0.0121    0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708    1.3261    1.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1843    1.6728    1.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7485    2.8296    0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0631    3.0942    0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6254    4.2601    0.4848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8187    2.2232    1.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2536    1.0448    2.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0298    0.1757    2.9644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9492    0.7729    1.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2072   -0.4267    2.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5306   -1.0215    1.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5048   -1.3216    0.2570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5843    0.8398   -1.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2934    0.4119   -2.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9863    1.0402   -4.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4652   -1.0781   -2.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7620   -1.4890   -2.8577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6230   -1.6417   -3.8176 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1216    2.6573    0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820    3.7590    1.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0973    4.8419    0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3484    5.9470    1.6105 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5759    4.8208   -0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2885    5.9307   -0.9216 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3358    3.7311   -1.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8085    3.6995   -2.6182 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6027    2.6582   -0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927   -0.4294    1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9220   -1.7075    1.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.3012   -0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8459   -3.4959    1.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747   -5.9094    3.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035   -6.8378    2.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9369   -3.9312    1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4658    0.1145    0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1037   -0.8216   -1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353   -1.3295   -5.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0568   -1.7975   -5.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9844   -2.2634   -1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983   -0.2141    1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1474    3.5364    0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6232    5.1185    0.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8666    2.4143    1.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6466   -0.6610    3.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3801   -0.1435    3.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7994   -1.2133    2.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311   -1.9581    1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3508   -1.4722    0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9899    1.8046   -1.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8438   -2.3420   -2.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0182    3.7989    2.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8672    6.7259    1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993    6.0822   -1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3338    4.4806   -2.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    1.8124   -1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 25 39  2  0
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 40 42  1  0
 42 43  1  0
 42 44  1  0
  2 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 47 49  2  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  2  0
 15  4  1  0
 23 16  1  0
 42 24  1  0
 53 45  1  0
 13  6  1  0
 44 22  1  0
 37 26  1  0
 35 28  1  0
  4 54  1  0
  5 55  1  0
  5 56  1  0
  8 57  1  0
  9 58  1  0
 11 59  1  0
 12 60  1  0
 15 61  1  0
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 46 77  1  0
 48 78  1  0
 50 79  1  0
 52 80  1  0
 53 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5,7-Dihydroxy-2-[6,9,10-trihydroxy-5-oxo-3-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(8),3,9,11-tetraen-12-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₃₆H₂₈O₁₇

Average Molecular Weight

732.5973

Monoisotopic Molecular Weight

732.13264947

IUPAC Name

5,7-dihydroxy-2-[6,9,10-trihydroxy-5-oxo-3-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(8),3,9,11-tetraen-12-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

Traditional Name

CAS Registry Number

116310-05-5

SMILES

OC1CC2=C(OC1C1=CC(=O)C3(O)OC4=C(C13)C(=CC(O)=C4O)C1OC3=C(CC1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=CC(O)=C3)C=C(O)C=C2O

InChI Identifier

InChI=1S/C36H28O17/c37-12-3-18(39)14-7-23(44)32(50-24(14)5-12)17-10-27(45)36(49)29(17)28-16(8-22(43)31(47)34(28)53-36)33-26(9-15-19(40)4-13(38)6-25(15)51-33)52-35(48)11-1-20(41)30(46)21(42)2-11/h1-6,8,10,23,26,29,32-33,37-44,46-47,49H,7,9H2

InChI Key

BEHKEBMWHIDHDT-UHFFFAOYSA-N

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as catechin gallates. These are organic compounds containing a gallate moiety glycosidically linked to a catechin.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Catechin gallates

Alternative Parents

Substituents

Catechin gallate
Epigallocatechin
Furanoflavonoid or dihydroflavonoid
Hydroxyflavonoid
7-hydroxyflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Galloyl ester
Gallic acid or derivatives
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
1-benzopyran
Benzoate ester
Chromane
Benzopyran
Coumaran
Benzenetriol
Benzoic acid or derivatives
Pyrogallol derivative
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Carboxylic acid ester
Ketone
Hemiacetal
Secondary alcohol
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Polyol
Oxacycle
Organoheterocyclic compound
Carbonyl group
Organic oxygen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0038858)

Not Available

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
Water Solubility	0.21 g/L	ALOGPS
logP	2.81	ALOGPS
logP	3.44	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	8.02	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	293.59 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	177.53 m³·mol⁻¹	ChemAxon
Polarizability	69.81 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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
DarkChem	[M+H]+	264.723	31661259
DarkChem	[M-H]-	251.418	31661259
DeepCCS	[M-2H]-	275.992	30932474
DeepCCS	[M+Na]+	249.849	30932474
AllCCS	[M+H]+	258.0	32859911
AllCCS	[M+H-H2O]+	257.3	32859911
AllCCS	[M+NH4]+	258.6	32859911
AllCCS	[M+Na]+	258.8	32859911
AllCCS	[M-H]-	258.4	32859911
AllCCS	[M+Na-2H]-	261.6	32859911
AllCCS	[M+HCOO]-	265.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Oolongtheanin	OC1CC2=C(OC1C1=CC(=O)C3(O)OC4=C(C13)C(=CC(O)=C4O)C1OC3=C(CC1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=CC(O)=C3)C=C(O)C=C2O	9089.8	Standard polar	33892256
Oolongtheanin	OC1CC2=C(OC1C1=CC(=O)C3(O)OC4=C(C13)C(=CC(O)=C4O)C1OC3=C(CC1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=CC(O)=C3)C=C(O)C=C2O	5744.6	Standard non polar	33892256
Oolongtheanin	OC1CC2=C(OC1C1=CC(=O)C3(O)OC4=C(C13)C(=CC(O)=C4O)C1OC3=C(CC1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=CC(O)=C3)C=C(O)C=C2O	7281.4	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 - Oolongtheanin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oolongtheanin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oolongtheanin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oolongtheanin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oolongtheanin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oolongtheanin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oolongtheanin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oolongtheanin GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oolongtheanin GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oolongtheanin GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oolongtheanin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oolongtheanin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oolongtheanin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oolongtheanin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oolongtheanin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oolongtheanin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oolongtheanin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oolongtheanin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oolongtheanin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oolongtheanin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oolongtheanin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oolongtheanin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oolongtheanin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oolongtheanin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oolongtheanin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	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 - Oolongtheanin 10V, Positive-QTOF	splash10-0fsr-0900230700-93ab7b1606928d38679a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oolongtheanin 20V, Positive-QTOF	splash10-000i-0900110100-e29518aa48f9c3d9a180	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oolongtheanin 40V, Positive-QTOF	splash10-00di-1900010000-5f79137e0bb218410d59	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oolongtheanin 10V, Negative-QTOF	splash10-001i-0300010900-5b1201d2ebbbd10150df	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oolongtheanin 20V, Negative-QTOF	splash10-0i2l-0900152400-07ef4cecec44ddb46395	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oolongtheanin 40V, Negative-QTOF	splash10-004i-0900000000-e4dc16284f536b2d783b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oolongtheanin 10V, Negative-QTOF	splash10-01q9-0200010900-db1f1bc092aa0eab9ebb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oolongtheanin 20V, Negative-QTOF	splash10-0in9-0900022500-4cfe53937f29f831f3f3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oolongtheanin 40V, Negative-QTOF	splash10-004i-0900002000-e040235912640ee1c1d2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oolongtheanin 10V, Positive-QTOF	splash10-01q9-0000050900-3710de2f11e8f7c18537	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oolongtheanin 20V, Positive-QTOF	splash10-02ai-0220182900-092e0a350336ad4d41f3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oolongtheanin 40V, Positive-QTOF	splash10-0gca-2701379300-97301fb4a6a16a544ef9	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB018297

KNApSAcK ID

C00009354

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14080131

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Oolongtheanin (HMDB0038858)

MOL for HMDB0038858 (Oolongtheanin)

3D MOL for HMDB0038858 (Oolongtheanin)

3D SDF for HMDB0038858 (Oolongtheanin)

3D-SDF for HMDB0038858 (Oolongtheanin)

PDB for HMDB0038858 (Oolongtheanin)

3D PDB for HMDB0038858 (Oolongtheanin)

SMILES for HMDB0038858 (Oolongtheanin)

INCHI for HMDB0038858 (Oolongtheanin)

Structure for HMDB0038858 (Oolongtheanin)

3D Structure for HMDB0038858 (Oolongtheanin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra