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Showing metabocard for Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-catechin (HMDB0037665)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:55:21 UTC
Update Date2022-03-07 02:55:27 UTC
HMDB IDHMDB0037665
Secondary Accession Numbers
  • HMDB37665
Metabolite Identification
Common NameEpicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-catechin
DescriptionEpicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-catechin belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-catechin has been detected, but not quantified in, green vegetables. This could make epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-catechin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-catechin.
Structure
Data?1563863069
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037665 (Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-catechin)


  Mrv0541 05061309562D          

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M  END
Download

3D MOL for HMDB0037665 (Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-catechin)

HMDB0037665
     RDKit          3D
Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-catechin
131141  0  0  0  0  0  0  0  0999 V2000
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    3.9697    1.5423    0.2164 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0037665 (Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-catechin)


  Mrv0541 05061309562D          

 85 95  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0037665

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C(C1C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC3=C1C(O)=C(C1C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(OC4=CC(O)=CC(O)=C14)C1=CC(O)=C(O)C=C1)C(O)=C3)C1=CC(O)=C(O)C=C1)=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C59H46O26/c60-24-14-33(68)43-41(15-24)81-53(20-2-5-27(62)31(66)8-20)56(84-58(79)22-10-36(71)49(76)37(72)11-22)47(43)44-35(70)18-42-46(51(44)78)48(45-34(69)17-29(64)25-16-40(75)52(83-55(25)45)19-1-4-26(61)30(65)7-19)57(54(82-42)21-3-6-28(63)32(67)9-21)85-59(80)23-12-38(73)50(77)39(74)13-23/h1-15,17-18,40,47-48,52-54,56-57,60-78H,16H2

> <INCHI_KEY>
OZYIPNROAOYGSW-UHFFFAOYSA-N

> <FORMULA>
C59H46O26

> <MOLECULAR_WEIGHT>
1170.9809

> <EXACT_MASS>
1170.227731644

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
112.01036873203009

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
7.6055907793333315

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.297508867792558

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.760803577989871

> <JCHEM_PKA_STRONGEST_BASIC>
-5.487705552584694

> <JCHEM_POLAR_SURFACE_AREA>
464.66000000000014

> <JCHEM_REFRACTIVITY>
290.5456999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0037665 (Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-catechin)

HMDB0037665
     RDKit          3D
Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-catechin
131141  0  0  0  0  0  0  0  0999 V2000
    2.9852    2.3819    1.8483 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1317    2.2017    1.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9697    1.5423    0.2164 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7109    0.9261   -0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2246    0.4508   -1.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060   -0.0769   -2.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1189   -1.4412   -2.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0916   -1.8086   -4.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1425   -1.0229   -5.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1175   -1.3490   -6.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2363    0.4308   -5.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2876    1.3006   -5.9456 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2603    0.7736   -3.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8919   -0.0495   -0.2191 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4605   -1.2709    0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3165   -2.1746    0.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8679   -3.3816    1.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7153   -4.3289    2.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5368   -3.5781    1.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6224   -2.7039    0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2691   -2.9281    0.8077 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1076   -1.4857    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1774   -0.5097   -0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9018   -0.3621    0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7547   -0.5218    1.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792   -0.6459    2.8057 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4811   -0.5521    2.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6635   -0.4295    1.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5571   -0.2470    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7043   -0.2321   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9607   -0.0550   -1.5556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8079   -0.1000   -0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1382    1.1533   -1.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2021    1.2902   -2.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0914    0.1636   -3.3789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3844    2.4843   -3.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4971    3.6068   -2.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6730    4.8631   -3.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4438    3.5446   -1.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2774    2.3485   -0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2659    2.2937    0.9167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617    3.4160    1.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2818    3.6057    1.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8838    4.8207    1.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1937    5.1165    1.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0298    4.0945    0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3481    4.3932    0.5494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4569    2.9082    0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2012    1.8407   -0.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1020    2.6345    0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0428    4.5813    1.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1372    5.7573    1.8163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5380    4.8136   -0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9409   -0.8723    0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0847   -2.1319   -0.4090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1142   -2.8079   -0.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2302   -2.2381   -0.8926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0402   -4.0933   -1.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8262   -4.7425   -1.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5803   -5.8997   -2.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277   -6.4903   -2.0452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5496   -6.4348   -3.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3331   -7.5705   -3.7435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8072   -5.7595   -3.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7201   -6.3921   -3.9664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0262   -4.6055   -2.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0501   -0.7938    1.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8075   -1.9815    2.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5042   -3.2676    1.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3475   -4.2920    2.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4393   -4.0270    3.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3237   -5.0302    3.5943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7698   -2.7023    3.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8803   -2.4111    4.1672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9246   -1.7229    2.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8754   -0.4857    2.2631 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2648    2.7626    2.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5738    2.5388    1.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6174    3.2333    2.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8708    2.9605    1.6836 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4538    3.9790    3.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4522    4.6993    3.9857 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1387    4.2272    3.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9822    5.0091    4.8305 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1096    3.5534    3.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2915    0.4651   -1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6687    1.5674   -1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0807   -2.2099   -2.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0270   -2.9371   -4.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3199    1.8631   -6.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3837   -1.9592    0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7230   -4.1216    2.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1391   -4.5248    1.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136   -3.8141    1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8596   -1.0095   -1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7385   -0.5724    2.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4315   -0.7051    3.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2176    0.0313   -2.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2276   -0.6939    3.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7644    1.9743    0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7560    3.2452    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4377    4.5482    3.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6979    5.5620    5.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0927    3.7437    3.4937 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
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
  5 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  2  0
 42 51  1  0
 51 52  1  0
 51 53  1  0
 32 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 60 62  2  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 64 66  2  0
 54 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 71 73  1  0
 73 74  1  0
 73 75  2  0
 67 76  1  0
  2 77  1  0
 77 78  2  0
 78 79  1  0
 79 80  1  0
 79 81  2  0
 81 82  1  0
 81 83  1  0
 83 84  1  0
 83 85  2  0
 23  4  1  0
 30 24  1  0
 40 33  1  0
 50 43  1  0
 66 58  1  0
 75 68  1  0
 85 77  1  0
 13  6  1  0
 22 15  1  0
 76 28  1  0
 53 39  1  0
  4 86  1  0
  5 87  1  0
  7 88  1  0
  8 89  1  0
 10 90  1  0
 12 91  1  0
 13 92  1  0
 16 93  1  0
 18 94  1  0
 19 95  1  0
 21 96  1  0
 23 97  1  0
 26 98  1  0
 27 99  1  0
 31100  1  0
 32101  1  0
 35102  1  0
 36103  1  0
 38104  1  0
 42105  1  0
 44106  1  0
 45107  1  0
 47108  1  0
 49109  1  0
 50110  1  0
 51111  1  0
 52112  1  0
 53113  1  0
 53114  1  0
 54115  1  0
 59116  1  0
 61117  1  0
 63118  1  0
 65119  1  0
 66120  1  0
 67121  1  0
 69122  1  0
 70123  1  0
 72124  1  0
 74125  1  0
 75126  1  0
 78127  1  0
 80128  1  0
 82129  1  0
 84130  1  0
 85131  1  0
M  END
Download

PDB for HMDB0037665 (Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-catechin)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.397  -4.172   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.122   3.981   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.871  -9.021   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.063  -4.942   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.042   5.519   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.630 -10.542   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.063  -1.862   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.459   3.842   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.237  -8.603   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.235   2.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.446   4.482   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.694  -8.420   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.416  -5.768   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.845  -3.109   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.400  -0.500   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.064   0.448   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.065  -0.322   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.605  -4.802   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.397  -2.632   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.831   3.143   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.675  -8.052   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.526   2.944   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.321  -7.013   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.876  -1.965   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.398  -0.322   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.729  -4.172   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.670   6.218   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.193 -11.094   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.731   0.448   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.729  -2.632   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.378   5.379   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.996 -10.125   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.339  -2.789   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.065  -1.862   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.231  -3.395   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.863   2.804   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.074   5.181   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.163  -8.581   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.884  -5.929   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.730  -0.322   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      17.893  -0.180   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.073  -4.963   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.863  -1.325   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.326  -2.149   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.731  -2.632   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.168  -3.717   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      15.357  -1.005   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.637  -3.878   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.782   4.342   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.258  -7.335   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      12.795  -2.310   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.730  -1.862   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      15.911   1.604   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      10.916  -6.531   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       8.398  -1.862   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      14.881   0.460   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      10.010  -5.285   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      12.898   2.245   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       7.852  -6.853   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      21.382  -2.285   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       0.396  -4.942   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      15.589   7.756   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       9.952 -12.615   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       9.071   1.823   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       0.396  -1.862   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      13.006   6.078   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       7.558 -10.676   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      17.574  -4.319   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      12.047  -0.546   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      16.262  -4.539   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       7.571   1.966   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       9.993   6.719   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       3.537  -9.988   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       2.419  -5.453   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       4.397   0.448   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       7.410   5.041   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       1.726  -7.496   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      13.271  -0.845   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      14.190   3.084   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0       8.757  -8.099   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      17.418   1.284   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      12.447  -6.370   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0       7.064  -2.632   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      13.374   0.780   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0       8.479  -5.446   0.000  0.00  0.00           O+0
CONECT    1    4   19                                                       
CONECT    2    5   20                                                       
CONECT    3    6   21                                                       
CONECT    4    1   26                                                       
CONECT    5    2   27                                                       
CONECT    6    3   28                                                       
CONECT    7   19   30                                                       
CONECT    8   20   31                                                       
CONECT    9   21   32                                                       
CONECT   10   22   36                                                       
CONECT   11   22   37                                                       
CONECT   12   23   38                                                       
CONECT   13   23   39                                                       
CONECT   14   24   33                                                       
CONECT   15   24   41                                                       
CONECT   16   25   40                                                       
CONECT   17   29   34                                                       
CONECT   18   35   42                                                       
CONECT   19    1    7   52                                                  
CONECT   20    2    8   53                                                  
CONECT   21    3    9   54                                                  
CONECT   22   10   11   58                                                  
CONECT   23   12   13   59                                                  
CONECT   24   14   15   60                                                  
CONECT   25   16   29   55                                                  
CONECT   26    4   30   61                                                  
CONECT   27    5   31   62                                                  
CONECT   28    6   32   63                                                  
CONECT   29   17   25   64                                                  
CONECT   30    7   26   65                                                  
CONECT   31    8   27   66                                                  
CONECT   32    9   28   67                                                  
CONECT   33   14   43   68                                                  
CONECT   34   17   45   69                                                  
CONECT   35   18   44   70                                                  
CONECT   36   10   49   71                                                  
CONECT   37   11   49   72                                                  
CONECT   38   12   50   73                                                  
CONECT   39   13   50   74                                                  
CONECT   40   16   52   75                                                  
CONECT   41   15   43   81                                                  
CONECT   42   18   46   82                                                  
CONECT   43   33   41   47                                                  
CONECT   44   35   47   51                                                  
CONECT   45   34   48   55                                                  
CONECT   46   42   48   51                                                  
CONECT   47   43   44   56                                                  
CONECT   48   45   46   57                                                  
CONECT   49   36   37   76                                                  
CONECT   50   38   39   77                                                  
CONECT   51   44   46   78                                                  
CONECT   52   19   40   83                                                  
CONECT   53   20   56   81                                                  
CONECT   54   21   57   82                                                  
CONECT   55   25   45   83                                                  
CONECT   56   47   53   84                                                  
CONECT   57   48   54   85                                                  
CONECT   58   22   79   84                                                  
CONECT   59   23   80   85                                                  
CONECT   60   24                                                            
CONECT   61   26                                                            
CONECT   62   27                                                            
CONECT   63   28                                                            
CONECT   64   29                                                            
CONECT   65   30                                                            
CONECT   66   31                                                            
CONECT   67   32                                                            
CONECT   68   33                                                            
CONECT   69   34                                                            
CONECT   70   35                                                            
CONECT   71   36                                                            
CONECT   72   37                                                            
CONECT   73   38                                                            
CONECT   74   39                                                            
CONECT   75   40                                                            
CONECT   76   49                                                            
CONECT   77   50                                                            
CONECT   78   51                                                            
CONECT   79   58                                                            
CONECT   80   59                                                            
CONECT   81   41   53                                                       
CONECT   82   42   54                                                       
CONECT   83   52   55                                                       
CONECT   84   56   58                                                       
CONECT   85   57   59                                                       
MASTER        0    0    0    0    0    0    0    0   85    0  190    0
END
Download

3D PDB for HMDB0037665 (Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-catechin)

COMPND    HMDB0037665
HETATM    1  O1  UNL     1       2.985   2.382   1.848  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.132   2.202   1.317  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.970   1.542   0.216  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.711   0.926  -0.799  1.00  0.00           C  
HETATM    5  C3  UNL     1       5.225   0.451  -1.252  1.00  0.00           C  
HETATM    6  C4  UNL     1       5.206  -0.077  -2.581  1.00  0.00           C  
HETATM    7  C5  UNL     1       5.119  -1.441  -2.877  1.00  0.00           C  
HETATM    8  C6  UNL     1       5.092  -1.809  -4.216  1.00  0.00           C  
HETATM    9  C7  UNL     1       5.143  -1.023  -5.227  1.00  0.00           C  
HETATM   10  O3  UNL     1       5.117  -1.349  -6.581  1.00  0.00           O  
HETATM   11  C8  UNL     1       5.236   0.431  -5.026  1.00  0.00           C  
HETATM   12  O4  UNL     1       5.288   1.301  -5.946  1.00  0.00           O  
HETATM   13  C9  UNL     1       5.260   0.774  -3.680  1.00  0.00           C  
HETATM   14  O5  UNL     1       5.892  -0.049  -0.219  1.00  0.00           O  
HETATM   15  C10 UNL     1       5.461  -1.271   0.371  1.00  0.00           C  
HETATM   16  C11 UNL     1       6.317  -2.175   0.914  1.00  0.00           C  
HETATM   17  C12 UNL     1       5.868  -3.382   1.452  1.00  0.00           C  
HETATM   18  O6  UNL     1       6.715  -4.329   2.019  1.00  0.00           O  
HETATM   19  C13 UNL     1       4.537  -3.578   1.392  1.00  0.00           C  
HETATM   20  C14 UNL     1       3.622  -2.704   0.868  1.00  0.00           C  
HETATM   21  O7  UNL     1       2.269  -2.928   0.808  1.00  0.00           O  
HETATM   22  C15 UNL     1       4.108  -1.486   0.333  1.00  0.00           C  
HETATM   23  C16 UNL     1       3.177  -0.510  -0.092  1.00  0.00           C  
HETATM   24  C17 UNL     1       1.902  -0.362   0.540  1.00  0.00           C  
HETATM   25  C18 UNL     1       1.755  -0.522   1.919  1.00  0.00           C  
HETATM   26  O8  UNL     1       2.779  -0.646   2.806  1.00  0.00           O  
HETATM   27  C19 UNL     1       0.481  -0.552   2.452  1.00  0.00           C  
HETATM   28  C20 UNL     1      -0.663  -0.430   1.712  1.00  0.00           C  
HETATM   29  C21 UNL     1      -0.557  -0.247   0.272  1.00  0.00           C  
HETATM   30  C22 UNL     1       0.704  -0.232  -0.154  1.00  0.00           C  
HETATM   31  O9  UNL     1       0.961  -0.055  -1.556  1.00  0.00           O  
HETATM   32  C23 UNL     1      -1.808  -0.100  -0.499  1.00  0.00           C  
HETATM   33  C24 UNL     1      -2.138   1.153  -1.163  1.00  0.00           C  
HETATM   34  C25 UNL     1      -2.202   1.290  -2.551  1.00  0.00           C  
HETATM   35  O10 UNL     1      -2.091   0.164  -3.379  1.00  0.00           O  
HETATM   36  C26 UNL     1      -2.384   2.484  -3.226  1.00  0.00           C  
HETATM   37  C27 UNL     1      -2.497   3.607  -2.473  1.00  0.00           C  
HETATM   38  O11 UNL     1      -2.673   4.863  -3.028  1.00  0.00           O  
HETATM   39  C28 UNL     1      -2.444   3.545  -1.060  1.00  0.00           C  
HETATM   40  C29 UNL     1      -2.277   2.349  -0.466  1.00  0.00           C  
HETATM   41  O12 UNL     1      -2.266   2.294   0.917  1.00  0.00           O  
HETATM   42  C30 UNL     1      -2.862   3.416   1.664  1.00  0.00           C  
HETATM   43  C31 UNL     1      -4.282   3.606   1.356  1.00  0.00           C  
HETATM   44  C32 UNL     1      -4.884   4.821   1.621  1.00  0.00           C  
HETATM   45  C33 UNL     1      -6.194   5.116   1.382  1.00  0.00           C  
HETATM   46  C34 UNL     1      -7.030   4.094   0.805  1.00  0.00           C  
HETATM   47  O13 UNL     1      -8.348   4.393   0.549  1.00  0.00           O  
HETATM   48  C35 UNL     1      -6.457   2.908   0.542  1.00  0.00           C  
HETATM   49  O14 UNL     1      -7.201   1.841  -0.033  1.00  0.00           O  
HETATM   50  C36 UNL     1      -5.102   2.635   0.803  1.00  0.00           C  
HETATM   51  C37 UNL     1      -2.043   4.581   1.112  1.00  0.00           C  
HETATM   52  O15 UNL     1      -2.137   5.757   1.816  1.00  0.00           O  
HETATM   53  C38 UNL     1      -2.538   4.814  -0.286  1.00  0.00           C  
HETATM   54  C39 UNL     1      -2.941  -0.872   0.144  1.00  0.00           C  
HETATM   55  O16 UNL     1      -3.085  -2.132  -0.409  1.00  0.00           O  
HETATM   56  C40 UNL     1      -4.114  -2.808  -0.958  1.00  0.00           C  
HETATM   57  O17 UNL     1      -5.230  -2.238  -0.893  1.00  0.00           O  
HETATM   58  C41 UNL     1      -4.040  -4.093  -1.618  1.00  0.00           C  
HETATM   59  C42 UNL     1      -2.826  -4.743  -1.525  1.00  0.00           C  
HETATM   60  C43 UNL     1      -2.580  -5.900  -2.222  1.00  0.00           C  
HETATM   61  O18 UNL     1      -1.328  -6.490  -2.045  1.00  0.00           O  
HETATM   62  C44 UNL     1      -3.550  -6.435  -3.028  1.00  0.00           C  
HETATM   63  O19 UNL     1      -3.333  -7.571  -3.743  1.00  0.00           O  
HETATM   64  C45 UNL     1      -4.807  -5.760  -3.118  1.00  0.00           C  
HETATM   65  O20 UNL     1      -5.720  -6.392  -3.966  1.00  0.00           O  
HETATM   66  C46 UNL     1      -5.026  -4.605  -2.408  1.00  0.00           C  
HETATM   67  C47 UNL     1      -3.050  -0.794   1.617  1.00  0.00           C  
HETATM   68  C48 UNL     1      -3.808  -1.981   2.141  1.00  0.00           C  
HETATM   69  C49 UNL     1      -3.504  -3.268   1.856  1.00  0.00           C  
HETATM   70  C50 UNL     1      -4.347  -4.292   2.347  1.00  0.00           C  
HETATM   71  C51 UNL     1      -5.439  -4.027   3.084  1.00  0.00           C  
HETATM   72  O21 UNL     1      -6.324  -5.030   3.594  1.00  0.00           O  
HETATM   73  C52 UNL     1      -5.770  -2.702   3.397  1.00  0.00           C  
HETATM   74  O22 UNL     1      -6.880  -2.411   4.167  1.00  0.00           O  
HETATM   75  C53 UNL     1      -4.925  -1.723   2.904  1.00  0.00           C  
HETATM   76  O23 UNL     1      -1.875  -0.486   2.263  1.00  0.00           O  
HETATM   77  C54 UNL     1       5.265   2.763   2.032  1.00  0.00           C  
HETATM   78  C55 UNL     1       6.574   2.539   1.523  1.00  0.00           C  
HETATM   79  C56 UNL     1       7.617   3.233   2.241  1.00  0.00           C  
HETATM   80  O24 UNL     1       8.871   2.960   1.684  1.00  0.00           O  
HETATM   81  C57 UNL     1       7.454   3.979   3.233  1.00  0.00           C  
HETATM   82  O25 UNL     1       8.452   4.699   3.986  1.00  0.00           O  
HETATM   83  C58 UNL     1       6.139   4.227   3.786  1.00  0.00           C  
HETATM   84  O26 UNL     1       5.982   5.009   4.830  1.00  0.00           O  
HETATM   85  C59 UNL     1       5.110   3.553   3.090  1.00  0.00           C  
HETATM   86  H1  UNL     1       3.292   0.465  -1.619  1.00  0.00           H  
HETATM   87  H2  UNL     1       5.669   1.567  -1.384  1.00  0.00           H  
HETATM   88  H3  UNL     1       5.081  -2.210  -2.154  1.00  0.00           H  
HETATM   89  H4  UNL     1       5.027  -2.937  -4.365  1.00  0.00           H  
HETATM   90  H5  UNL     1       5.052  -2.304  -6.910  1.00  0.00           H  
HETATM   91  H6  UNL     1       5.320   1.863  -6.688  1.00  0.00           H  
HETATM   92  H7  UNL     1       5.287   1.847  -3.481  1.00  0.00           H  
HETATM   93  H8  UNL     1       7.384  -1.959   0.967  1.00  0.00           H  
HETATM   94  H9  UNL     1       7.723  -4.122   2.071  1.00  0.00           H  
HETATM   95  H10 UNL     1       4.139  -4.525   1.804  1.00  0.00           H  
HETATM   96  H11 UNL     1       1.914  -3.814   1.141  1.00  0.00           H  
HETATM   97  H12 UNL     1       2.860  -1.009  -1.134  1.00  0.00           H  
HETATM   98  H13 UNL     1       3.738  -0.572   2.655  1.00  0.00           H  
HETATM   99  H14 UNL     1       0.432  -0.705   3.555  1.00  0.00           H  
HETATM  100  H15 UNL     1       0.218   0.031  -2.138  1.00  0.00           H  
HETATM  101  H16 UNL     1      -1.570  -0.777  -1.422  1.00  0.00           H  
HETATM  102  H17 UNL     1      -2.177   0.209  -4.371  1.00  0.00           H  
HETATM  103  H18 UNL     1      -2.418   2.507  -4.291  1.00  0.00           H  
HETATM  104  H19 UNL     1      -2.720   4.973  -4.010  1.00  0.00           H  
HETATM  105  H20 UNL     1      -2.629   3.221   2.726  1.00  0.00           H  
HETATM  106  H21 UNL     1      -4.306   5.651   2.055  1.00  0.00           H  
HETATM  107  H22 UNL     1      -6.686   6.056   1.609  1.00  0.00           H  
HETATM  108  H23 UNL     1      -8.753   5.317   0.706  1.00  0.00           H  
HETATM  109  H24 UNL     1      -8.206   1.983  -0.183  1.00  0.00           H  
HETATM  110  H25 UNL     1      -4.684   1.688   0.557  1.00  0.00           H  
HETATM  111  H26 UNL     1      -0.959   4.308   1.148  1.00  0.00           H  
HETATM  112  H27 UNL     1      -1.801   5.803   2.718  1.00  0.00           H  
HETATM  113  H28 UNL     1      -3.573   5.206  -0.265  1.00  0.00           H  
HETATM  114  H29 UNL     1      -1.899   5.588  -0.801  1.00  0.00           H  
HETATM  115  H30 UNL     1      -3.899  -0.337  -0.195  1.00  0.00           H  
HETATM  116  H31 UNL     1      -2.035  -4.340  -0.919  1.00  0.00           H  
HETATM  117  H32 UNL     1      -0.600  -6.114  -1.443  1.00  0.00           H  
HETATM  118  H33 UNL     1      -2.508  -8.098  -3.825  1.00  0.00           H  
HETATM  119  H34 UNL     1      -5.445  -7.217  -4.483  1.00  0.00           H  
HETATM  120  H35 UNL     1      -5.994  -4.113  -2.458  1.00  0.00           H  
HETATM  121  H36 UNL     1      -3.730   0.107   1.912  1.00  0.00           H  
HETATM  122  H37 UNL     1      -2.630  -3.543   1.304  1.00  0.00           H  
HETATM  123  H38 UNL     1      -4.129  -5.341   2.132  1.00  0.00           H  
HETATM  124  H39 UNL     1      -6.150  -5.989   3.385  1.00  0.00           H  
HETATM  125  H40 UNL     1      -7.065  -1.437   4.366  1.00  0.00           H  
HETATM  126  H41 UNL     1      -5.228  -0.694   3.210  1.00  0.00           H  
HETATM  127  H42 UNL     1       6.764   1.974   0.728  1.00  0.00           H  
HETATM  128  H43 UNL     1       9.756   3.245   1.938  1.00  0.00           H  
HETATM  129  H44 UNL     1       9.438   4.548   3.640  1.00  0.00           H  
HETATM  130  H45 UNL     1       6.698   5.562   5.299  1.00  0.00           H  
HETATM  131  H46 UNL     1       4.093   3.744   3.494  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   77
CONECT    3    4
CONECT    4    5   23   86
CONECT    5    6   14   87
CONECT    6    7    7   13
CONECT    7    8   88
CONECT    8    9    9   89
CONECT    9   10   11
CONECT   10   90
CONECT   11   12   13   13
CONECT   12   91
CONECT   13   92
CONECT   14   15
CONECT   15   16   16   22
CONECT   16   17   93
CONECT   17   18   19   19
CONECT   18   94
CONECT   19   20   95
CONECT   20   21   22   22
CONECT   21   96
CONECT   22   23
CONECT   23   24   97
CONECT   24   25   25   30
CONECT   25   26   27
CONECT   26   98
CONECT   27   28   28   99
CONECT   28   29   76
CONECT   29   30   30   32
CONECT   30   31
CONECT   31  100
CONECT   32   33   54  101
CONECT   33   34   34   40
CONECT   34   35   36
CONECT   35  102
CONECT   36   37   37  103
CONECT   37   38   39
CONECT   38  104
CONECT   39   40   40   53
CONECT   40   41
CONECT   41   42
CONECT   42   43   51  105
CONECT   43   44   44   50
CONECT   44   45  106
CONECT   45   46   46  107
CONECT   46   47   48
CONECT   47  108
CONECT   48   49   50   50
CONECT   49  109
CONECT   50  110
CONECT   51   52   53  111
CONECT   52  112
CONECT   53  113  114
CONECT   54   55   67  115
CONECT   55   56
CONECT   56   57   57   58
CONECT   58   59   59   66
CONECT   59   60  116
CONECT   60   61   62   62
CONECT   61  117
CONECT   62   63   64
CONECT   63  118
CONECT   64   65   66   66
CONECT   65  119
CONECT   66  120
CONECT   67   68   76  121
CONECT   68   69   69   75
CONECT   69   70  122
CONECT   70   71   71  123
CONECT   71   72   73
CONECT   72  124
CONECT   73   74   75   75
CONECT   74  125
CONECT   75  126
CONECT   77   78   78   85
CONECT   78   79  127
CONECT   79   80   81   81
CONECT   80  128
CONECT   81   82   83
CONECT   82  129
CONECT   83   84   85   85
CONECT   84  130
CONECT   85  131
END
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SMILES for HMDB0037665 (Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-catechin)

OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C(C1C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC3=C1C(O)=C(C1C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(OC4=CC(O)=CC(O)=C14)C1=CC(O)=C(O)C=C1)C(O)=C3)C1=CC(O)=C(O)C=C1)=C(O)C=C2O
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INCHI for HMDB0037665 (Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-catechin)

InChI=1S/C59H46O26/c60-24-14-33(68)43-41(15-24)81-53(20-2-5-27(62)31(66)8-20)56(84-58(79)22-10-36(71)49(76)37(72)11-22)47(43)44-35(70)18-42-46(51(44)78)48(45-34(69)17-29(64)25-16-40(75)52(83-55(25)45)19-1-4-26(61)30(65)7-19)57(54(82-42)21-3-6-28(63)32(67)9-21)85-59(80)23-12-38(73)50(77)39(74)13-23/h1-15,17-18,40,47-48,52-54,56-57,60-78H,16H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Epicatechin 3-O-gallate-(4b->6)-epicatechin 3-O-gallate-(4b->8)-catechinGenerator
Epicatechin 3-O-gallate-(4β->6)-epicatechin 3-O-gallate-(4β->8)-catechinGenerator
Epicatechin 3-O-gallic acid-(4b->6)-epicatechin 3-O-gallic acid-(4b->8)-catechinGenerator
Epicatechin 3-O-gallic acid-(4beta->6)-epicatechin 3-O-gallic acid-(4beta->8)-catechinGenerator
Epicatechin 3-O-gallic acid-(4β->6)-epicatechin 3-O-gallic acid-(4β->8)-catechinGenerator
3-O-Galloylepicatechin-(4beta->6)-3-O-galloylepicatechin-(4beta->8)-catechinHMDB
Epicatechin 3-O-gallate-(4b->6)-epicatechin-3-O-gallate-(4b->8)-catechinHMDB
2-(3,4-Dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-6-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoic acidGenerator
Epicatechin-(4b->6)-epicatechin-(4b->8)-catechin 3,3'-digallateGenerator
Epicatechin-(4b->6)-epicatechin-(4b->8)-catechin 3,3'-digallic acidGenerator
Epicatechin-(4beta->6)-epicatechin-(4beta->8)-catechin 3,3'-digallic acidGenerator
Epicatechin-(4β->6)-epicatechin-(4β->8)-catechin 3,3'-digallateGenerator
Epicatechin-(4β->6)-epicatechin-(4β->8)-catechin 3,3'-digallic acidGenerator
Chemical FormulaC59H46O26
Average Molecular Weight1170.9809
Monoisotopic Molecular Weight1170.227731644
IUPAC Name2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
Traditional Name2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
CAS Registry Number106548-99-6
SMILES
OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C(C1C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC3=C1C(O)=C(C1C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(OC4=CC(O)=CC(O)=C14)C1=CC(O)=C(O)C=C1)C(O)=C3)C1=CC(O)=C(O)C=C1)=C(O)C=C2O
InChI Identifier
InChI=1S/C59H46O26/c60-24-14-33(68)43-41(15-24)81-53(20-2-5-27(62)31(66)8-20)56(84-58(79)22-10-36(71)49(76)37(72)11-22)47(43)44-35(70)18-42-46(51(44)78)48(45-34(69)17-29(64)25-16-40(75)52(83-55(25)45)19-1-4-26(61)30(65)7-19)57(54(82-42)21-3-6-28(63)32(67)9-21)85-59(80)23-12-38(73)50(77)39(74)13-23/h1-15,17-18,40,47-48,52-54,56-57,60-78H,16H2
InChI KeyOZYIPNROAOYGSW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassBiflavonoids and polyflavonoids
Direct ParentBiflavonoids and polyflavonoids
Alternative Parents
Substituents
  • B-type proanthocyanidin
  • Bi- and polyflavonoid skeleton
  • Proanthocyanidin
  • Catechin gallate
  • Catechin
  • 3'-hydroxyflavonoid
  • 3-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Flavan-3-ol
  • Hydroxyflavonoid
  • Flavan
  • Galloyl ester
  • Gallic acid or derivatives
  • P-hydroxybenzoic acid alkyl ester
  • M-hydroxybenzoic acid ester
  • P-hydroxybenzoic acid ester
  • Benzoate ester
  • Chromane
  • 1-benzopyran
  • Benzopyran
  • Pyrogallol derivative
  • Benzoic acid or derivatives
  • Benzenetriol
  • Catechol
  • Benzoyl
  • Alkyl aryl ether
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Dicarboxylic acid or derivatives
  • Monocyclic benzene moiety
  • Benzenoid
  • Carboxylic acid ester
  • Secondary alcohol
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Carboxylic acid derivative
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point204 - 205 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.39 g/LALOGPS
logP4.23ALOGPS
logP7.61ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)7.76ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count24ChemAxon
Hydrogen Donor Count19ChemAxon
Polar Surface Area464.66 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity290.55 m³·mol⁻¹ChemAxon
Polarizability112.01 ųChemAxon
Number of Rings11ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-349.20830932474
DeepCCS[M+Na]+322.92530932474
AllCCS[M+H]+309.832859911
AllCCS[M+H-H2O]+310.532859911
AllCCS[M+NH4]+309.232859911
AllCCS[M+Na]+309.032859911
AllCCS[M-H]-316.132859911
AllCCS[M+Na-2H]-321.632859911
AllCCS[M+HCOO]-327.732859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-catechin 10V, Positive-QTOFsplash10-0udi-6900000041-0cfde5681b2a50403d4b2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-catechin 20V, Positive-QTOFsplash10-0ufs-4700034192-f6ea0272e7f3331abb0a2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-catechin 40V, Positive-QTOFsplash10-0udi-3900060141-d8d45799d88aa721ddce2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-catechin 10V, Negative-QTOFsplash10-014i-3900000000-a54ba9e98334f41832f62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-catechin 20V, Negative-QTOFsplash10-0v0a-4920100101-e7e85ae93e61c6b82ee62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-catechin 40V, Negative-QTOFsplash10-00ou-1900310101-fe41ccafcf5f29d94b0d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-catechin 10V, Positive-QTOFsplash10-0udi-9500000031-0b98663535de3a97fbb12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-catechin 20V, Positive-QTOFsplash10-0v4j-8900010332-a7ee014e93f5128805362021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-catechin 40V, Positive-QTOFsplash10-0wta-3900000010-5af508d24f9cf34cc3972021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-catechin 10V, Negative-QTOFsplash10-014i-0900000000-2d8beae361bce1aaab8e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-catechin 20V, Negative-QTOFsplash10-0ikd-3900000000-6124e4515496fb911b0f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-catechin 40V, Negative-QTOFsplash10-004i-2930000000-9f1e2b1284f2bae57d2a2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB016790
KNApSAcK IDC00009221
Chemspider ID35014452
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73822580
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .