NP-MRD: Showing NP-Card for Oolongtheanin (NP0056467)

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Record Information

Version

2.0

Created at

2022-04-28 02:14:50 UTC

Updated at

2022-04-28 02:14:50 UTC

NP-MRD ID

NP0056467

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Oolongtheanin

Description

(2R,3R)-5,7-dihydroxy-2-[(2R,6S)-6,9,10-trihydroxy-5-oxo-3-[(2R,3R)-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 belongs to the class of organic compounds known as catechin gallates. These are organic compounds containing a gallate moiety glycosidically linked to a catechin. Oolongtheanin is found in Camellia sinensis var. viridis . Based on a literature review very few articles have been published on (2R,3R)-5,7-dihydroxy-2-[(2R,6S)-6,9,10-trihydroxy-5-oxo-3-[(2R,3R)-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.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282204142D          

 53 60  0  0  1  0            999 V2000
    2.7436   -5.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3027   -4.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 53  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652304282204142D          

 53 60  0  0  1  0            999 V2000
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    1.9387   -5.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8878   -4.4426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419   -3.6551    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2010   -3.0484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9435   -3.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9970   -2.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4173   -1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133   -1.0612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220   -0.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1623   -0.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3537   -0.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164    0.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400    0.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2935    0.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    1.4742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372    1.3778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1773   -0.0969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1630   -3.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7221   -4.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5270   -3.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7729   -3.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2139   -2.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4089   -2.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118   -1.9771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5332   -1.3577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2907   -1.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125   -0.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1213    0.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924   -0.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7692   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4789   -2.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4694   -2.8959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1791   -3.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8983   -2.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9078   -2.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1981   -1.6667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6269   -1.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3366   -2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3271   -2.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5456   -3.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1813   -4.0746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1053   -1.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4545   -3.0915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2368   -0.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6524   -2.9942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1533   -4.5305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7964   -3.7593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0079   -6.4370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 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
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 16 22  1  0  0  0  0
  8 23  1  6  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 29 28  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 29 35  1  0  0  0  0
 36 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 39 45  1  0  0  0  0
 45 46  1  0  0  0  0
 43 47  1  0  0  0  0
 37 48  1  1  0  0  0
 30 49  1  1  0  0  0
 26 50  1  0  0  0  0
 25 51  1  0  0  0  0
  3 52  1  0  0  0  0
  1 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0056467

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1CC2=C(O[C@@H]1C1=CC(=O)[C@@]3(O)OC4=C([C@@H]13)C(=CC(O)=C4O)[C@H]1OC3=CC(O)=CC(O)=C3C[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1)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/t23-,26-,29-,32-,33-,36-/m1/s1

> <INCHI_KEY>
BEHKEBMWHIDHDT-ZDFUUKIUSA-N

> <FORMULA>
C36H28O17

> <MOLECULAR_WEIGHT>
732.603

> <EXACT_MASS>
732.132649442

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
68.84267818808493

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-5,7-dihydroxy-2-[(2R,6S)-6,9,10-trihydroxy-5-oxo-3-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-7-oxatricyclo[6.4.0.0^{2,6}]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>
8.851791571869919

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.024817829036504

> <JCHEM_PKA_STRONGEST_BASIC>
-5.423935522336284

> <JCHEM_POLAR_SURFACE_AREA>
293.59

> <JCHEM_REFRACTIVITY>
177.52510000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-5,7-dihydroxy-2-[(2R,6S)-6,9,10-trihydroxy-5-oxo-3-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-7-oxatricyclo[6.4.0.0^{2,6}]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

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       5.121 -10.438   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.165  -9.305   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.706  -7.835   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.203  -7.498   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.160  -8.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.619 -10.100   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.657  -8.293   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.198  -6.823   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.242  -5.690   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.628  -5.844   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.861  -4.134   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.646  -2.595   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.131  -1.981   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.908  -1.171   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.303  -1.561   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.660  -0.091   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.031   1.286   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.568   1.375   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.415   0.089   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.259   2.752   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -0.816   2.572   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.198  -0.181   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.304  -6.485   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.348  -7.618   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.850  -7.280   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.309  -5.810   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.266  -4.678   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.763  -5.015   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.022  -3.691   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.995  -2.534   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.409  -3.145   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.210  -1.210   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.226   0.355   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.293  -1.547   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.436  -3.080   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.761  -3.866   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.743  -5.406   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.068  -6.191   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.410  -5.436   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.428  -3.896   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.103  -3.111   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.770  -3.142   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.095  -3.927   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.077  -5.467   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.618  -6.038   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       7.805  -7.606   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       9.530  -3.079   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       0.848  -5.771   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -2.309  -1.403   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -4.951  -5.589   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -4.019  -8.457   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       7.087  -7.017   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       5.615 -12.016   0.000  0.00  0.00           O+0
CONECT    1    2    6   53                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   52                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   23                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    4                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   14                                                       
CONECT   20   18                                                            
CONECT   21   17                                                            
CONECT   22   16                                                            
CONECT   23    8   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   51                                                  
CONECT   26   25   27   50                                                  
CONECT   27   26   28   31                                                  
CONECT   28   27   23   29                                                  
CONECT   29   28   30   35                                                  
CONECT   30   29   31   32   49                                             
CONECT   31   30   27                                                       
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   29   36                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38   48                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   45                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40   36                                                       
CONECT   42   40   43                                                       
CONECT   43   42   44   47                                                  
CONECT   44   43   45                                                       
CONECT   45   44   39   46                                                  
CONECT   46   45                                                            
CONECT   47   43                                                            
CONECT   48   37                                                            
CONECT   49   30                                                            
CONECT   50   26                                                            
CONECT   51   25                                                            
CONECT   52    3                                                            
CONECT   53    1                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  120    0
END

View in JSmol

Synonyms

Value	Source
(2R,3R)-5,7-Dihydroxy-2-[(2R,6S)-6,9,10-trihydroxy-5-oxo-3-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-7-oxatricyclo[6.4.0.0,]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 Mass

732.6030 Da

Monoisotopic Mass

732.13265 Da

IUPAC Name

(2R,3R)-5,7-dihydroxy-2-[(2R,6S)-6,9,10-trihydroxy-5-oxo-3-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-7-oxatricyclo[6.4.0.0^{2,6}]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

Not Available

SMILES

O[C@@H]1CC2=C(O[C@@H]1C1=CC(=O)[C@@]3(O)OC4=C([C@@H]13)C(=CC(O)=C4O)[C@H]1OC3=CC(O)=CC(O)=C3C[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1)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/t23-,26-,29-,32-,33-,36-/m1/s1

InChI Key

BEHKEBMWHIDHDT-ZDFUUKIUSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Camellia sinensis var. viridis	Plant	KNApSAcK

Chemical Taxonomy

Description

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
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	68.84 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

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

154497134

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Oolongtheanin (NP0056467)

MOL for NP0056467 (Oolongtheanin)

3D MOL for NP0056467 (Oolongtheanin)

3D SDF for NP0056467 (Oolongtheanin)

3D-SDF for NP0056467 (Oolongtheanin)

PDB for NP0056467 (Oolongtheanin)

3D PDB for NP0056467 (Oolongtheanin)

SMILES for NP0056467 (Oolongtheanin)

INCHI for NP0056467 (Oolongtheanin)

Structure for NP0056467 (Oolongtheanin)

3D Structure for NP0056467 (Oolongtheanin)