NP-MRD: Showing NP-Card for Gallocatechin 3'-O-gallate (NP0056120)

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Record Information

Version

2.0

Created at

2022-04-28 01:59:43 UTC

Updated at

2022-04-28 01:59:43 UTC

NP-MRD ID

NP0056120

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Gallocatechin 3'-O-gallate

Description

Gallocatechin 3'-O-gallate is found in Camellia sinensis and Pithecolobium lobatum.

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv0541 02241220492D          

 33 36  0  0  1  0            999 V2000
    2.1080  -13.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8183  -13.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942  -13.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8114  -14.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5287  -13.5360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3907  -14.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5149  -15.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1011  -15.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2356  -13.9497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2287  -14.7705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1011  -15.9981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9597  -13.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6736  -13.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9631  -12.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3943  -13.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6874  -12.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4012  -12.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1219  -12.3117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817  -13.5165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1050  -13.9721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6959  -11.4762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9403  -15.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0992  -14.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3819  -15.2047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8109  -15.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8050  -16.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5166  -16.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2339  -16.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2396  -15.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5280  -14.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9455  -16.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9570  -14.8162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5108  -17.2812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  6  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 16 17  1  0  0  0  0
  3 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 10 22  1  1  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 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
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 27 33  1  0  0  0  0
M  END

     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
    3.0681    0.5112   -1.6553 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5138    0.1003   -0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6876   -0.6319    0.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808   -0.9396   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3427   -0.1042    0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9580   -0.4332   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0767    0.4645    0.3698 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9912    0.6482   -0.6950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3618    0.6645   -0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1737    1.3754   -1.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5456    1.3896   -1.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3279    2.1140   -2.2123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0933    0.6777   -0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2832   -0.0352    0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8202   -0.7599    1.6857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9138   -0.0485    0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9991   -0.7854    1.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7551    0.0497    1.6291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1628    1.1864    2.3256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2338   -1.5922   -0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1868   -2.4383   -1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797   -3.6071   -1.7429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1225   -2.1065   -0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1324   -2.9736   -1.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8696    0.3659   -0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6998    1.0944   -0.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0098    1.3739   -0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8521    2.1063   -1.4048 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4660    0.8930    0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7638    1.1572    1.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6548    0.1666    1.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1286   -0.2932    2.6788 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626   -0.0949    1.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5341    0.8297    0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6318    1.4877    0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7301    1.9395   -2.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5440    3.0846   -2.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1598    0.6669   -0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8360   -0.7481    1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5002   -0.8820    2.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7686   -1.7973    1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0744   -0.5123    2.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4344    1.9185    1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2603   -1.8330   -0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2930   -4.2060   -1.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0806   -2.7262   -0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3555    1.4723   -1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5872    2.4771   -2.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1266    0.8262    1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991   -0.8297    3.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6715   -0.6632    1.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0
 18 17  1  0
 17 16  1  0
 16 14  2  0
 14 15  1  0
 14 13  1  0
 13 11  2  0
 11 12  1  0
 11 10  1  0
 10  9  2  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  2  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  0
  2 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
  4 23  2  0
 23 24  1  0
 23 21  1  0
 21 22  1  0
 21 20  2  0
  7 18  1  0
 20  6  1  0
  9 16  1  0
 33 25  1  0
 19 43  1  0
 18 42  1  1
 17 40  1  0
 17 41  1  0
 15 39  1  0
 13 38  1  0
 12 37  1  0
 10 36  1  0
  7 35  1  1
  5 34  1  0
 26 47  1  0
 28 48  1  0
 30 49  1  0
 32 50  1  0
 33 51  1  0
 24 46  1  0
 22 45  1  0
 20 44  1  0
M  END

  Mrv0541 02241220492D          

 33 36  0  0  1  0            999 V2000
    2.1080  -13.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8183  -13.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942  -13.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8114  -14.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5287  -13.5360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3907  -14.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5149  -15.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1011  -15.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2356  -13.9497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2287  -14.7705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1011  -15.9981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9597  -13.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6736  -13.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9631  -12.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3943  -13.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6874  -12.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4012  -12.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1219  -12.3117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817  -13.5165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1050  -13.9721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6959  -11.4762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9403  -15.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0992  -14.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3819  -15.2047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8109  -15.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8050  -16.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5166  -16.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2339  -16.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2396  -15.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5280  -14.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9455  -16.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9570  -14.8162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5108  -17.2812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  6  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 16 17  1  0  0  0  0
  3 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 10 22  1  1  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 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
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 27 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0056120

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H18O11/c23-10-5-12(24)11-7-16(28)21(32-17(11)6-10)8-1-15(27)20(30)18(4-8)33-22(31)9-2-13(25)19(29)14(26)3-9/h1-6,16,21,23-30H,7H2/t16-,21+/m0/s1

> <INCHI_KEY>
CCCILYAHJRZUQN-HRAATJIYSA-N

> <FORMULA>
C22H18O11

> <MOLECULAR_WEIGHT>
458.3717

> <EXACT_MASS>
458.084911418

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
42.169055459713704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-dihydroxy-5-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
3.1958464629999996

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.914001622532176

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.998712075414048

> <JCHEM_PKA_STRONGEST_BASIC>
-3.297132301978033

> <JCHEM_POLAR_SURFACE_AREA>
197.36999999999998

> <JCHEM_REFRACTIVITY>
111.74529999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gallocatechin 3'-O-gallate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       3.935 -25.248   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.261 -26.014   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.603 -26.007   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.248 -27.546   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.587 -25.267   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.596 -27.539   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.561 -28.331   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.922 -28.318   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.906 -26.039   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.894 -27.572   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.922 -29.863   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.258 -25.280   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.591 -26.059   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.264 -23.729   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.936 -25.299   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.616 -22.963   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.949 -23.754   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      13.294 -22.982   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.273 -25.231   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      13.263 -26.081   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      10.632 -21.422   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       9.222 -28.351   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      13.252 -27.621   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      11.913 -28.382   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      14.580 -28.401   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.569 -29.939   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.898 -30.718   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.237 -29.958   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.247 -28.418   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.919 -27.638   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      18.565 -30.737   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      18.586 -27.657   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      15.887 -32.258   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4    5                                                  
CONECT    3    1    6   19                                                  
CONECT    4    2    7    8                                                  
CONECT    5    2    9                                                       
CONECT    6    3    8                                                       
CONECT    7    4   10                                                       
CONECT    8    4   11    6                                                  
CONECT    9    5   12   10                                                  
CONECT   10    7    9   22                                                  
CONECT   11    8                                                            
CONECT   12    9   13   14                                                  
CONECT   13   12   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17   20                                                  
CONECT   16   14   17   21                                                  
CONECT   17   15   18   16                                                  
CONECT   18   17                                                            
CONECT   19    3                                                            
CONECT   20   15   23                                                       
CONECT   21   16                                                            
CONECT   22   10                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   33                                                  
CONECT   28   27   29   31                                                  
CONECT   29   28   30   32                                                  
CONECT   30   29   25                                                       
CONECT   31   28                                                            
CONECT   32   29                                                            
CONECT   33   27                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

View in JSmol

Synonyms

Value	Source
Gallocatechin 3'-gallic acid	Generator

Chemical Formula

C₂₂H₁₈O₁₁

Average Mass

458.3717 Da

Monoisotopic Mass

458.08491 Da

IUPAC Name

2,3-dihydroxy-5-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl 3,4,5-trihydroxybenzoate

Traditional Name

gallocatechin 3'-O-gallate

CAS Registry Number

Not Available

SMILES

O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C22H18O11/c23-10-5-12(24)11-7-16(28)21(32-17(11)6-10)8-1-15(27)20(30)18(4-8)33-22(31)9-2-13(25)19(29)14(26)3-9/h1-6,16,21,23-30H,7H2/t16-,21+/m0/s1

InChI Key

CCCILYAHJRZUQN-HRAATJIYSA-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	Plant	KNApSAcK
Pithecolobium lobatum	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thioethers

Sub Class

Dialkylthioethers

Direct Parent

Dialkylthioethers

Alternative Parents

Substituents

Dialkylthioether
Sulfenyl compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	2.07	ALOGPS
logP	3.2	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	8	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	197.37 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	111.75 m³·mol⁻¹	ChemAxon
Polarizability	42.17 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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

FDB001632

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

44257114

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Gallocatechin 3'-O-gallate (NP0056120)

MOL for NP0056120 (Gallocatechin 3'-O-gallate)

3D MOL for NP0056120 (Gallocatechin 3'-O-gallate)

3D SDF for NP0056120 (Gallocatechin 3'-O-gallate)

3D-SDF for NP0056120 (Gallocatechin 3'-O-gallate)

PDB for NP0056120 (Gallocatechin 3'-O-gallate)

3D PDB for NP0056120 (Gallocatechin 3'-O-gallate)

SMILES for NP0056120 (Gallocatechin 3'-O-gallate)

INCHI for NP0056120 (Gallocatechin 3'-O-gallate)

Structure for NP0056120 (Gallocatechin 3'-O-gallate)

3D Structure for NP0056120 (Gallocatechin 3'-O-gallate)