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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 03:42:18 UTC

Update Date

2021-09-23 03:42:19 UTC

HMDB ID

HMDB0301925

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Gallocatechin 3'-gallate

Description

Gallocatechin 3'-gallate is a member of the class of compounds known as catechin gallates. Catechin gallates are organic compounds containing a gallate moiety glycosidically linked to a catechin. Thus, gallocatechin 3'-gallate is considered to be a flavonoid lipid molecule. Gallocatechin 3'-gallate is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Gallocatechin 3'-gallate can be found in tea, which makes gallocatechin 3'-gallate a potential biomarker for the consumption of this food product.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D 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

HMDB0301925
     RDKit          3D
Gallocatechin 3'-gallate
 51 54  0  0  0  0  0  0  0  0999 V2000
    2.9139   -1.2319    1.3633 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4373   -0.4647    0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6993    0.6300    0.1126 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4158    0.8486    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2997    0.3174   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9872    0.5309    0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1558   -0.0632   -0.3139 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0790   -0.6530    0.5828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4419   -0.7224    0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2044   -1.7820    0.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5564   -1.8517    0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3095   -2.9248    0.9835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1220   -0.8183   -0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3597    0.2542   -0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9797    1.2491   -1.3423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0218    0.3191   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1409    1.4044   -0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7883    0.8881   -1.2756 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9629    0.3285   -2.5437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1332    1.2998    1.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0294    1.8342    2.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1933    2.6165    3.3366 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2456    1.6102    1.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3218    2.1758    2.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7808   -0.6298    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3217    0.2533   -0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6044    0.0896   -1.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1666    0.9676   -2.3220 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3607   -0.9901   -0.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6489   -1.1923   -1.4758 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8421   -1.8888   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6260   -2.9582    0.3111 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5605   -1.6923    0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165   -0.2854   -0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7521   -0.9220   -0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7585   -2.5833    1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8820   -3.6635    1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1931   -0.8796   -0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6022    2.0746   -1.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0378    2.2109   -0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5826    1.8931   -1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1159    1.7689   -1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8548   -0.1050   -2.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1185    1.4862    1.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6116    3.0045    3.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2477    1.9991    2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7331    1.0873   -1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5847    1.7538   -2.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0354   -0.5425   -2.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3605   -3.6659    0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1283   -2.3847    1.1173 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  6 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  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
 23  4  1  0
 33 25  1  0
 18  7  1  0
 16  9  1  0
  5 34  1  0
  7 35  1  6
 10 36  1  0
 12 37  1  0
 13 38  1  0
 15 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  6
 19 43  1  0
 20 44  1  0
 22 45  1  0
 24 46  1  0
 26 47  1  0
 28 48  1  0
 30 49  1  0
 32 50  1  0
 33 51  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>
HMDB0301925

> <DATABASE_NAME>
hmdb

> <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

$$$$

HMDB0301925
     RDKit          3D
Gallocatechin 3'-gallate
 51 54  0  0  0  0  0  0  0  0999 V2000
    2.9139   -1.2319    1.3633 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4373   -0.4647    0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6993    0.6300    0.1126 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4158    0.8486    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2997    0.3174   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9872    0.5309    0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1558   -0.0632   -0.3139 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0790   -0.6530    0.5828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4419   -0.7224    0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2044   -1.7820    0.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5564   -1.8517    0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3095   -2.9248    0.9835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1220   -0.8183   -0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3597    0.2542   -0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9797    1.2491   -1.3423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0218    0.3191   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1409    1.4044   -0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7883    0.8881   -1.2756 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9629    0.3285   -2.5437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1332    1.2998    1.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0294    1.8342    2.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1933    2.6165    3.3366 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2456    1.6102    1.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3218    2.1758    2.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7808   -0.6298    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3217    0.2533   -0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6044    0.0896   -1.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1666    0.9676   -2.3220 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3607   -0.9901   -0.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6489   -1.1923   -1.4758 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8421   -1.8888   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6260   -2.9582    0.3111 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5605   -1.6923    0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165   -0.2854   -0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7521   -0.9220   -0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7585   -2.5833    1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8820   -3.6635    1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1931   -0.8796   -0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6022    2.0746   -1.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0378    2.2109   -0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5826    1.8931   -1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1159    1.7689   -1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8548   -0.1050   -2.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1185    1.4862    1.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6116    3.0045    3.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2477    1.9991    2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7331    1.0873   -1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5847    1.7538   -2.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0354   -0.5425   -2.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3605   -3.6659    0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1283   -2.3847    1.1173 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  6 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  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
 23  4  1  0
 33 25  1  0
 18  7  1  0
 16  9  1  0
  5 34  1  0
  7 35  1  6
 10 36  1  0
 12 37  1  0
 13 38  1  0
 15 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  6
 19 43  1  0
 20 44  1  0
 22 45  1  0
 24 46  1  0
 26 47  1  0
 28 48  1  0
 30 49  1  0
 32 50  1  0
 33 51  1  0
M  END

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

COMPND    HMDB0301925
HETATM    1  O1  UNL     1       2.914  -1.232   1.363  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.437  -0.465   0.548  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.699   0.630   0.113  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.416   0.849   0.582  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.300   0.317  -0.055  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.987   0.531   0.408  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.156  -0.063  -0.314  1.00  0.00           C  
HETATM    8  O3  UNL     1      -3.079  -0.653   0.583  1.00  0.00           O  
HETATM    9  C6  UNL     1      -4.442  -0.722   0.331  1.00  0.00           C  
HETATM   10  C7  UNL     1      -5.204  -1.782   0.777  1.00  0.00           C  
HETATM   11  C8  UNL     1      -6.556  -1.852   0.528  1.00  0.00           C  
HETATM   12  O4  UNL     1      -7.309  -2.925   0.984  1.00  0.00           O  
HETATM   13  C9  UNL     1      -7.122  -0.818  -0.186  1.00  0.00           C  
HETATM   14  C10 UNL     1      -6.360   0.254  -0.639  1.00  0.00           C  
HETATM   15  O5  UNL     1      -6.980   1.249  -1.342  1.00  0.00           O  
HETATM   16  C11 UNL     1      -5.022   0.319  -0.390  1.00  0.00           C  
HETATM   17  C12 UNL     1      -4.141   1.404  -0.826  1.00  0.00           C  
HETATM   18  C13 UNL     1      -2.788   0.888  -1.276  1.00  0.00           C  
HETATM   19  O6  UNL     1      -2.963   0.328  -2.544  1.00  0.00           O  
HETATM   20  C14 UNL     1      -1.133   1.300   1.540  1.00  0.00           C  
HETATM   21  C15 UNL     1      -0.029   1.834   2.183  1.00  0.00           C  
HETATM   22  O7  UNL     1      -0.193   2.617   3.337  1.00  0.00           O  
HETATM   23  C16 UNL     1       1.246   1.610   1.707  1.00  0.00           C  
HETATM   24  O8  UNL     1       2.322   2.176   2.398  1.00  0.00           O  
HETATM   25  C17 UNL     1       4.781  -0.630   0.010  1.00  0.00           C  
HETATM   26  C18 UNL     1       5.322   0.253  -0.898  1.00  0.00           C  
HETATM   27  C19 UNL     1       6.604   0.090  -1.407  1.00  0.00           C  
HETATM   28  O9  UNL     1       7.167   0.968  -2.322  1.00  0.00           O  
HETATM   29  C20 UNL     1       7.361  -0.990  -0.992  1.00  0.00           C  
HETATM   30  O10 UNL     1       8.649  -1.192  -1.476  1.00  0.00           O  
HETATM   31  C21 UNL     1       6.842  -1.889  -0.083  1.00  0.00           C  
HETATM   32  O11 UNL     1       7.626  -2.958   0.311  1.00  0.00           O  
HETATM   33  C22 UNL     1       5.561  -1.692   0.402  1.00  0.00           C  
HETATM   34  H1  UNL     1       0.417  -0.285  -0.942  1.00  0.00           H  
HETATM   35  H2  UNL     1      -1.752  -0.922  -0.927  1.00  0.00           H  
HETATM   36  H3  UNL     1      -4.758  -2.583   1.332  1.00  0.00           H  
HETATM   37  H4  UNL     1      -6.882  -3.663   1.499  1.00  0.00           H  
HETATM   38  H5  UNL     1      -8.193  -0.880  -0.380  1.00  0.00           H  
HETATM   39  H6  UNL     1      -6.602   2.075  -1.735  1.00  0.00           H  
HETATM   40  H7  UNL     1      -4.038   2.211  -0.058  1.00  0.00           H  
HETATM   41  H8  UNL     1      -4.583   1.893  -1.718  1.00  0.00           H  
HETATM   42  H9  UNL     1      -2.116   1.769  -1.425  1.00  0.00           H  
HETATM   43  H10 UNL     1      -3.855  -0.105  -2.568  1.00  0.00           H  
HETATM   44  H11 UNL     1      -2.119   1.486   1.927  1.00  0.00           H  
HETATM   45  H12 UNL     1       0.612   3.005   3.803  1.00  0.00           H  
HETATM   46  H13 UNL     1       3.248   1.999   2.032  1.00  0.00           H  
HETATM   47  H14 UNL     1       4.733   1.087  -1.217  1.00  0.00           H  
HETATM   48  H15 UNL     1       6.585   1.754  -2.609  1.00  0.00           H  
HETATM   49  H16 UNL     1       9.035  -0.542  -2.138  1.00  0.00           H  
HETATM   50  H17 UNL     1       7.360  -3.666   0.956  1.00  0.00           H  
HETATM   51  H18 UNL     1       5.128  -2.385   1.117  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   25
CONECT    3    4
CONECT    4    5    5   23
CONECT    5    6   34
CONECT    6    7   20   20
CONECT    7    8   18   35
CONECT    8    9
CONECT    9   10   10   16
CONECT   10   11   36
CONECT   11   12   13   13
CONECT   12   37
CONECT   13   14   38
CONECT   14   15   16   16
CONECT   15   39
CONECT   16   17
CONECT   17   18   40   41
CONECT   18   19   42
CONECT   19   43
CONECT   20   21   44
CONECT   21   22   23   23
CONECT   22   45
CONECT   23   24
CONECT   24   46
CONECT   25   26   26   33
CONECT   26   27   47
CONECT   27   28   29   29
CONECT   28   48
CONECT   29   30   31
CONECT   30   49
CONECT   31   32   33   33
CONECT   32   50
CONECT   33   51
END

HMDB0301925
     RDKit          3D
Gallocatechin 3'-gallate
 51 54  0  0  0  0  0  0  0  0999 V2000
    2.9139   -1.2319    1.3633 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4373   -0.4647    0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6993    0.6300    0.1126 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4158    0.8486    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2997    0.3174   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9872    0.5309    0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1558   -0.0632   -0.3139 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0790   -0.6530    0.5828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4419   -0.7224    0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2044   -1.7820    0.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5564   -1.8517    0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3095   -2.9248    0.9835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1220   -0.8183   -0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3597    0.2542   -0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9797    1.2491   -1.3423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0218    0.3191   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1409    1.4044   -0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7883    0.8881   -1.2756 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9629    0.3285   -2.5437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1332    1.2998    1.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0294    1.8342    2.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1933    2.6165    3.3366 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2456    1.6102    1.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3218    2.1758    2.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7808   -0.6298    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3217    0.2533   -0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6044    0.0896   -1.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1666    0.9676   -2.3220 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3607   -0.9901   -0.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6489   -1.1923   -1.4758 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8421   -1.8888   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6260   -2.9582    0.3111 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5605   -1.6923    0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165   -0.2854   -0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7521   -0.9220   -0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7585   -2.5833    1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8820   -3.6635    1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1931   -0.8796   -0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6022    2.0746   -1.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0378    2.2109   -0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5826    1.8931   -1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1159    1.7689   -1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8548   -0.1050   -2.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1185    1.4862    1.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6116    3.0045    3.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2477    1.9991    2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7331    1.0873   -1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5847    1.7538   -2.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0354   -0.5425   -2.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3605   -3.6659    0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1283   -2.3847    1.1173 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  6 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  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
 23  4  1  0
 33 25  1  0
 18  7  1  0
 16  9  1  0
  5 34  1  0
  7 35  1  6
 10 36  1  0
 12 37  1  0
 13 38  1  0
 15 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  6
 19 43  1  0
 20 44  1  0
 22 45  1  0
 24 46  1  0
 26 47  1  0
 28 48  1  0
 30 49  1  0
 32 50  1  0
 33 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Gallocatechin 3'-O-gallic acid	Generator
Gallocatechin 3'-gallic acid	Generator

Chemical Formula

C₂₂H₁₈O₁₁

Average Molecular Weight

458.3717

Monoisotopic Molecular Weight

458.084911418

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

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
Hydrolyzable tannin
Epigallocatechin
Depside backbone
3'-hydroxyflavonoid
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Tannin
Galloyl ester
Gallic acid or derivatives
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
1-benzopyran
Chromane
Benzopyran
Phenol ester
Benzoate ester
Pyrogallol derivative
Benzoic acid or derivatives
Benzenetriol
Phenoxy compound
Benzoyl
Catechol
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Carboxylic acid ester
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Ether
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavans, Flavanols and Leucoanthocyanidins (LMPK12020124 )

Ontology

Not Available

Exogenous (HMDB: HMDB0301925)

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
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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	205.224	32859911
AllCCS	[M+H-H2O]+	202.86	32859911
AllCCS	[M+Na]+	208.014	32859911
AllCCS	[M+NH4]+	207.394	32859911
AllCCS	[M-H]-	200.984	32859911
AllCCS	[M+Na-2H]-	201.042	32859911
AllCCS	[M+HCOO]-	201.267	32859911
DeepCCS	[M+H]+	203.653	30932474
DeepCCS	[M-H]-	201.258	30932474
DeepCCS	[M-2H]-	234.168	30932474
DeepCCS	[M+Na]+	209.566	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallocatechin 3'-gallate 10V, Positive-QTOF	splash10-0a4r-0931800000-3409adae5e454f6ed0a7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallocatechin 3'-gallate 20V, Positive-QTOF	splash10-0f79-0910100000-59073dd4557d441ed53d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallocatechin 3'-gallate 40V, Positive-QTOF	splash10-0uk9-1900000000-c25ffdffeae20385a211	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallocatechin 3'-gallate 10V, Negative-QTOF	splash10-0a4i-0401900000-3d3be5c3bd285e6f6725	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallocatechin 3'-gallate 20V, Negative-QTOF	splash10-05p9-0913300000-e698d258337412f7ba10	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallocatechin 3'-gallate 40V, Negative-QTOF	splash10-004i-0900000000-31967dfa877c08f3fec7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallocatechin 3'-gallate 10V, Positive-QTOF	splash10-0a4l-0112900000-e864a1c5ea3187b40908	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallocatechin 3'-gallate 20V, Positive-QTOF	splash10-0pj0-0926700000-c69d628e1768899083eb	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallocatechin 3'-gallate 40V, Positive-QTOF	splash10-0fri-1901000000-3d1b05b16a3ff6001c0a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallocatechin 3'-gallate 10V, Negative-QTOF	splash10-0a4i-0011900000-e035b8fd1b64053226cc	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallocatechin 3'-gallate 20V, Negative-QTOF	splash10-000i-0793700000-b58114132b0bfdad6025	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallocatechin 3'-gallate 40V, Negative-QTOF	splash10-00vr-0913100000-ca07ea6ba8fc72be5ea3	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB001632

KNApSAcK ID

C00008886

Chemspider ID

24842569

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

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

Not Available

Showing metabocard for Gallocatechin 3'-gallate (HMDB0301925)

MOL for HMDB0301925 (Gallocatechin 3'-gallate)

3D MOL for HMDB0301925 (Gallocatechin 3'-gallate)

3D SDF for HMDB0301925 (Gallocatechin 3'-gallate)

3D-SDF for HMDB0301925 (Gallocatechin 3'-gallate)

PDB for HMDB0301925 (Gallocatechin 3'-gallate)

3D PDB for HMDB0301925 (Gallocatechin 3'-gallate)

SMILES for HMDB0301925 (Gallocatechin 3'-gallate)

INCHI for HMDB0301925 (Gallocatechin 3'-gallate)

Structure for HMDB0301925 (Gallocatechin 3'-gallate)

3D Structure for HMDB0301925 (Gallocatechin 3'-gallate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra