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Showing metabocard for ent-Epicatechin-(4alpha->8)-ent-epicatechin-(4alpha->8)-ent-epicatechin 3',3''-digallate (HMDB0038371)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:40:35 UTC
Update Date2022-03-07 02:55:44 UTC
HMDB IDHMDB0038371
Secondary Accession Numbers
  • HMDB38371
Metabolite Identification
Common Nameent-Epicatechin-(4alpha->8)-ent-epicatechin-(4alpha->8)-ent-epicatechin 3',3''-digallate
Descriptionent-Epicatechin-(4alpha->8)-ent-epicatechin-(4alpha->8)-ent-epicatechin 3',3''-digallate 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''. ent-Epicatechin-(4alpha->8)-ent-epicatechin-(4alpha->8)-ent-epicatechin 3',3''-digallate has been detected, but not quantified in, fruits. This could make ent-epicatechin-(4alpha->8)-ent-epicatechin-(4alpha->8)-ent-epicatechin 3',3''-digallate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on ent-Epicatechin-(4alpha->8)-ent-epicatechin-(4alpha->8)-ent-epicatechin 3',3''-digallate.
Structure
Data?1563863186
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038371 (ent-Epicatechin-(4alpha->8)-ent-epicatechin-(4alpha->8)-ent-epicatechin 3',3''-digallate)


  Mrv0541 05061312302D          

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M  END
Download

3D MOL for HMDB0038371 (ent-Epicatechin-(4alpha->8)-ent-epicatechin-(4alpha->8)-ent-epicatechin 3',3''-digallate)

HMDB0038371
     RDKit          3D
ent-Epicatechin-(4alpha->8)-ent-epicatechin-(4alpha->8)-ent-epicatechin 3',3'...
131141  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for HMDB0038371 (ent-Epicatechin-(4alpha->8)-ent-epicatechin-(4alpha->8)-ent-epicatechin 3',3''-digallate)


  Mrv0541 05061312302D          

 85 95  0  0  0  0            999 V2000
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    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  1  2  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0038371

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(OC2=CC(O)=CC(O)=C2C1C1=C2OC(C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=C(O)C=C(O)C4=C3OC(C(C4)OC(=O)C3=CC(O)=C(O)C(O)=C3)C3=CC(O)=C(O)C=C3)C2=C(O)C=C1O)C1=CC(O)=C(O)C=C1)C1=CC(O)=C(O)C=C1

> <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)51(78)47(43)44-35(70)18-36(71)46-48(57(85-59(80)23-12-39(74)50(77)40(75)13-23)54(84-56(44)46)21-3-6-28(63)32(67)9-21)45-34(69)17-29(64)25-16-42(82-58(79)22-10-37(72)49(76)38(73)11-22)52(83-55(25)45)19-1-4-26(61)30(65)7-19/h1-15,17-18,42,47-48,51-54,57,60-78H,16H2

> <INCHI_KEY>
CSQVLCNLSUIXDX-UHFFFAOYSA-N

> <FORMULA>
C59H46O26

> <MOLECULAR_WEIGHT>
1170.9809

> <EXACT_MASS>
1170.227731644

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
111.38508900553713

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
7.6055907793333315

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.325975332391966

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.773636493244277

> <JCHEM_PKA_STRONGEST_BASIC>
-5.473517602141507

> <JCHEM_POLAR_SURFACE_AREA>
464.66000000000014

> <JCHEM_REFRACTIVITY>
290.5456999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.80e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0038371 (ent-Epicatechin-(4alpha->8)-ent-epicatechin-(4alpha->8)-ent-epicatechin 3',3''-digallate)

HMDB0038371
     RDKit          3D
ent-Epicatechin-(4alpha->8)-ent-epicatechin-(4alpha->8)-ent-epicatechin 3',3'...
131141  0  0  0  0  0  0  0  0999 V2000
    7.2842    1.4423   -1.3363 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8372    0.2891   -0.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7904   -0.0786   -1.4553 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7572   -0.3717   -2.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5215   -1.8645   -2.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5994   -2.3022   -1.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7738   -3.4261   -0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003   -4.2166   -0.5227 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7605   -3.8449    0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6193   -3.1029    0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6754   -3.5586    1.4973 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4016   -1.9117   -0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511   -1.3972   -0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8131   -2.0733   -1.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0830    0.2778    0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9836   -0.6624   -2.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1633   -1.6805   -1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2728   -0.5714   -0.1727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5576    0.5430   -0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7997    1.7979    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3050    1.9332    1.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5616    3.1661    1.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3382    4.3459    1.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1220    0.2445   -0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4050    0.7715    0.4842 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6843    1.1897    1.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7379    0.2519    2.5488 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9304    2.5447    2.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1115    3.6362    1.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1930    4.9469    1.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3747    5.9898    0.8781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0893    5.2046    3.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660    6.4943    3.6798 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9092    4.1256    4.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090    4.3966    5.3534 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8290    2.8212    3.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4224   -1.5630   -0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3409   -0.4215   -1.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4051    0.3618   -2.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6224    1.6613   -1.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2764    2.8049   -2.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106    4.0432   -1.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0244    4.2810   -0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2558    5.5347    0.0348 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846    3.1370    0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8949    3.3785    1.5537 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1345    1.9219   -0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5867   -0.2849    0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5147   -1.5996    0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2128   -2.2841    1.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1249   -3.6097    1.8824 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1568   -1.5080    2.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8729   -2.1725    3.3326 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295   -0.2114    2.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1421    0.5814    2.7708 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5041    0.4551    1.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -0.0592   -3.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5031   -2.3340   -2.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2054   -2.2047   -3.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4205    1.0684    0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7865   -2.1878   -0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4640   -4.1913    1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7514   -3.1706    3.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7034    0.2134    3.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6220    1.5026    0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  2  0
 31 40  1  0
 40 41  1  0
 20 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  2  0
 44 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 59 61  2  0
 61 62  1  0
 61 63  1  0
 63 64  1  0
 63 65  2  0
 12 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 72 74  1  0
 74 75  1  0
 74 76  2  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
 68  4  1  0
 76 69  1  0
 85 77  1  0
 66  6  1  0
 53 13  1  0
 65 57  1  0
 42 14  1  0
 52 45  1  0
 40 21  1  0
 29 22  1  0
 39 32  1  0
  4 86  1  0
  5 87  1  0
  5 88  1  0
  8 89  1  0
  9 90  1  0
 11 91  1  0
 13 92  1  0
 16 93  1  0
 17 94  1  0
 19 95  1  0
 21 96  1  0
 24 97  1  0
 25 98  1  0
 27 99  1  0
 28100  1  0
 31101  1  0
 33102  1  0
 34103  1  0
 36104  1  0
 38105  1  0
 39106  1  0
 40107  1  0
 41108  1  0
 44109  1  0
 46110  1  0
 47111  1  0
 49112  1  0
 51113  1  0
 52114  1  0
 53115  1  0
 58116  1  0
 60117  1  0
 62118  1  0
 64119  1  0
 65120  1  0
 68121  1  0
 70122  1  0
 71123  1  0
 73124  1  0
 75125  1  0
 76126  1  0
 78127  1  0
 80128  1  0
 82129  1  0
 84130  1  0
 85131  1  0
M  END
Download

PDB for HMDB0038371 (ent-Epicatechin-(4alpha->8)-ent-epicatechin-(4alpha->8)-ent-epicatechin 3',3''-digallate)

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      -3.990  -0.734   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.319   0.045   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.340  -3.035   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.700  -6.875   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.382  -9.195   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.820  -1.381   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.934  -3.267   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.355  -5.372   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.652  -4.629   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001  -2.274   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.371  -7.654   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.333  -1.779   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.015  -4.611   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.658  -0.716   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.313  -5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.668  -2.255   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.662  -3.089   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.038  -7.636   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.721  -9.955   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.909  -2.470   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.023  -4.356   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.683  -4.593   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -8.049  -9.176   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.511  -3.957   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -2.673  -3.053   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -0.005  -3.071   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -4.032  -6.894   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       5.244  -0.690   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -6.668   6.930   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -7.986   0.063   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       1.302  -6.930   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -8.007  -3.017   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       4.001  -2.328   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -4.199   1.379   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      -2.239  -2.016   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      -9.367  -6.857   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      -6.731 -11.495   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      10.397  -2.071   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       7.575  -5.793   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      -9.388  -9.937   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       9.600  -5.046   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      -2.704  -7.673   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0       5.642   0.797   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      -4.022  -5.354   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      -1.334  -2.292   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0       3.756  -1.089   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   37                                                       
CONECT   11   22   38                                                       
CONECT   12   23   39                                                       
CONECT   13   23   40                                                       
CONECT   14   24   33                                                       
CONECT   15   24   41                                                       
CONECT   16   25   42                                                       
CONECT   17   29   34                                                       
CONECT   18   35   36                                                       
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   18   46   71                                                  
CONECT   37   10   49   72                                                  
CONECT   38   11   49   73                                                  
CONECT   39   12   50   74                                                  
CONECT   40   13   50   75                                                  
CONECT   41   15   43   81                                                  
CONECT   42   16   52   82                                                  
CONECT   43   33   41   47                                                  
CONECT   44   35   47   56                                                  
CONECT   45   34   48   55                                                  
CONECT   46   36   48   56                                                  
CONECT   47   43   44   51                                                  
CONECT   48   45   46   57                                                  
CONECT   49   37   38   76                                                  
CONECT   50   39   40   77                                                  
CONECT   51   47   53   78                                                  
CONECT   52   19   42   83                                                  
CONECT   53   20   51   81                                                  
CONECT   54   21   57   84                                                  
CONECT   55   25   45   83                                                  
CONECT   56   44   46   84                                                  
CONECT   57   48   54   85                                                  
CONECT   58   22   79   82                                                  
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   58                                                       
CONECT   83   52   55                                                       
CONECT   84   54   56                                                       
CONECT   85   57   59                                                       
MASTER        0    0    0    0    0    0    0    0   85    0  190    0
END
Download

3D PDB for HMDB0038371 (ent-Epicatechin-(4alpha->8)-ent-epicatechin-(4alpha->8)-ent-epicatechin 3',3''-digallate)

COMPND    HMDB0038371
HETATM    1  O1  UNL     1       7.284   1.442  -1.336  1.00  0.00           O  
HETATM    2  C1  UNL     1       6.837   0.289  -0.812  1.00  0.00           C  
HETATM    3  O2  UNL     1       5.790  -0.079  -1.455  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.757  -0.372  -2.162  1.00  0.00           C  
HETATM    5  C3  UNL     1       4.522  -1.864  -2.200  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.599  -2.302  -1.128  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.774  -3.426  -0.427  1.00  0.00           C  
HETATM    8  O3  UNL     1       4.900  -4.217  -0.523  1.00  0.00           O  
HETATM    9  C6  UNL     1       2.760  -3.845   0.476  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.619  -3.103   0.614  1.00  0.00           C  
HETATM   11  O4  UNL     1       0.675  -3.559   1.497  1.00  0.00           O  
HETATM   12  C8  UNL     1       1.402  -1.912  -0.120  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.051  -1.397  -0.048  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.813  -2.073  -1.035  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.488  -3.113  -1.856  1.00  0.00           C  
HETATM   16  O5  UNL     1       0.810  -3.535  -1.907  1.00  0.00           O  
HETATM   17  C12 UNL     1      -1.454  -3.712  -2.612  1.00  0.00           C  
HETATM   18  C13 UNL     1      -2.809  -3.332  -2.606  1.00  0.00           C  
HETATM   19  O6  UNL     1      -3.704  -3.959  -3.388  1.00  0.00           O  
HETATM   20  C14 UNL     1      -3.154  -2.280  -1.774  1.00  0.00           C  
HETATM   21  C15 UNL     1      -4.550  -1.813  -1.628  1.00  0.00           C  
HETATM   22  C16 UNL     1      -5.519  -2.933  -1.494  1.00  0.00           C  
HETATM   23  C17 UNL     1      -5.194  -4.088  -0.821  1.00  0.00           C  
HETATM   24  O7  UNL     1      -3.963  -4.267  -0.213  1.00  0.00           O  
HETATM   25  C18 UNL     1      -6.130  -5.125  -0.741  1.00  0.00           C  
HETATM   26  C19 UNL     1      -7.373  -5.009  -1.325  1.00  0.00           C  
HETATM   27  O8  UNL     1      -8.341  -6.049  -1.253  1.00  0.00           O  
HETATM   28  C20 UNL     1      -7.665  -3.843  -1.993  1.00  0.00           C  
HETATM   29  C21 UNL     1      -6.757  -2.794  -2.090  1.00  0.00           C  
HETATM   30  O9  UNL     1      -7.086  -1.625  -2.770  1.00  0.00           O  
HETATM   31  C22 UNL     1      -6.494  -0.413  -2.233  1.00  0.00           C  
HETATM   32  C23 UNL     1      -6.838  -0.311  -0.794  1.00  0.00           C  
HETATM   33  C24 UNL     1      -8.048  -0.901  -0.345  1.00  0.00           C  
HETATM   34  C25 UNL     1      -8.434  -0.883   0.959  1.00  0.00           C  
HETATM   35  C26 UNL     1      -7.638  -0.279   1.902  1.00  0.00           C  
HETATM   36  O10 UNL     1      -8.006  -0.244   3.266  1.00  0.00           O  
HETATM   37  C27 UNL     1      -6.465   0.297   1.505  1.00  0.00           C  
HETATM   38  O11 UNL     1      -5.684   0.890   2.479  1.00  0.00           O  
HETATM   39  C28 UNL     1      -6.083   0.278   0.176  1.00  0.00           C  
HETATM   40  C29 UNL     1      -4.984  -0.662  -2.424  1.00  0.00           C  
HETATM   41  O12 UNL     1      -4.777  -0.874  -3.793  1.00  0.00           O  
HETATM   42  C30 UNL     1      -2.163  -1.681  -1.029  1.00  0.00           C  
HETATM   43  O13 UNL     1      -2.273  -0.571  -0.173  1.00  0.00           O  
HETATM   44  C31 UNL     1      -1.558   0.543  -0.504  1.00  0.00           C  
HETATM   45  C32 UNL     1      -1.800   1.798   0.144  1.00  0.00           C  
HETATM   46  C33 UNL     1      -2.305   1.933   1.429  1.00  0.00           C  
HETATM   47  C34 UNL     1      -2.562   3.166   1.981  1.00  0.00           C  
HETATM   48  C35 UNL     1      -2.338   4.346   1.311  1.00  0.00           C  
HETATM   49  O14 UNL     1      -2.610   5.582   1.892  1.00  0.00           O  
HETATM   50  C36 UNL     1      -1.828   4.249   0.020  1.00  0.00           C  
HETATM   51  O15 UNL     1      -1.566   5.358  -0.724  1.00  0.00           O  
HETATM   52  C37 UNL     1      -1.584   3.025  -0.514  1.00  0.00           C  
HETATM   53  C38 UNL     1       0.122   0.244  -0.638  1.00  0.00           C  
HETATM   54  O16 UNL     1       0.405   0.772   0.484  1.00  0.00           O  
HETATM   55  C39 UNL     1       0.684   1.190   1.664  1.00  0.00           C  
HETATM   56  O17 UNL     1       0.738   0.252   2.549  1.00  0.00           O  
HETATM   57  C40 UNL     1       0.930   2.545   2.156  1.00  0.00           C  
HETATM   58  C41 UNL     1       1.111   3.636   1.356  1.00  0.00           C  
HETATM   59  C42 UNL     1       1.193   4.947   1.787  1.00  0.00           C  
HETATM   60  O18 UNL     1       1.375   5.990   0.878  1.00  0.00           O  
HETATM   61  C43 UNL     1       1.089   5.205   3.148  1.00  0.00           C  
HETATM   62  O19 UNL     1       1.166   6.494   3.680  1.00  0.00           O  
HETATM   63  C44 UNL     1       0.909   4.126   4.000  1.00  0.00           C  
HETATM   64  O20 UNL     1       0.809   4.397   5.353  1.00  0.00           O  
HETATM   65  C45 UNL     1       0.829   2.821   3.522  1.00  0.00           C  
HETATM   66  C46 UNL     1       2.422  -1.563  -0.954  1.00  0.00           C  
HETATM   67  O21 UNL     1       2.341  -0.421  -1.673  1.00  0.00           O  
HETATM   68  C47 UNL     1       3.405   0.362  -2.094  1.00  0.00           C  
HETATM   69  C48 UNL     1       3.622   1.661  -1.471  1.00  0.00           C  
HETATM   70  C49 UNL     1       3.276   2.805  -2.266  1.00  0.00           C  
HETATM   71  C50 UNL     1       3.511   4.043  -1.704  1.00  0.00           C  
HETATM   72  C51 UNL     1       4.024   4.281  -0.502  1.00  0.00           C  
HETATM   73  O22 UNL     1       4.256   5.535   0.035  1.00  0.00           O  
HETATM   74  C52 UNL     1       4.385   3.137   0.336  1.00  0.00           C  
HETATM   75  O23 UNL     1       4.895   3.378   1.554  1.00  0.00           O  
HETATM   76  C53 UNL     1       4.134   1.922  -0.269  1.00  0.00           C  
HETATM   77  C54 UNL     1       7.587  -0.285   0.287  1.00  0.00           C  
HETATM   78  C55 UNL     1       7.515  -1.600   0.622  1.00  0.00           C  
HETATM   79  C56 UNL     1       8.213  -2.284   1.583  1.00  0.00           C  
HETATM   80  O24 UNL     1       8.125  -3.610   1.882  1.00  0.00           O  
HETATM   81  C57 UNL     1       9.157  -1.508   2.358  1.00  0.00           C  
HETATM   82  O25 UNL     1       9.873  -2.172   3.333  1.00  0.00           O  
HETATM   83  C58 UNL     1       9.229  -0.211   2.035  1.00  0.00           C  
HETATM   84  O26 UNL     1      10.142   0.581   2.771  1.00  0.00           O  
HETATM   85  C59 UNL     1       8.504   0.455   1.041  1.00  0.00           C  
HETATM   86  H1  UNL     1       5.014  -0.059  -3.270  1.00  0.00           H  
HETATM   87  H2  UNL     1       5.503  -2.334  -2.010  1.00  0.00           H  
HETATM   88  H3  UNL     1       4.205  -2.205  -3.201  1.00  0.00           H  
HETATM   89  H4  UNL     1       5.671  -4.057  -1.096  1.00  0.00           H  
HETATM   90  H5  UNL     1       2.930  -4.740   1.023  1.00  0.00           H  
HETATM   91  H6  UNL     1      -0.211  -3.119   1.697  1.00  0.00           H  
HETATM   92  H7  UNL     1      -0.376  -1.230   0.864  1.00  0.00           H  
HETATM   93  H8  UNL     1       1.086  -4.281  -2.534  1.00  0.00           H  
HETATM   94  H9  UNL     1      -1.219  -4.551  -3.297  1.00  0.00           H  
HETATM   95  H10 UNL     1      -4.664  -3.849  -3.580  1.00  0.00           H  
HETATM   96  H11 UNL     1      -4.547  -1.421  -0.522  1.00  0.00           H  
HETATM   97  H12 UNL     1      -3.751  -5.108   0.268  1.00  0.00           H  
HETATM   98  H13 UNL     1      -5.919  -6.059  -0.221  1.00  0.00           H  
HETATM   99  H14 UNL     1      -8.251  -6.721  -2.052  1.00  0.00           H  
HETATM  100  H15 UNL     1      -8.621  -3.739  -2.459  1.00  0.00           H  
HETATM  101  H16 UNL     1      -6.785   0.470  -2.797  1.00  0.00           H  
HETATM  102  H17 UNL     1      -8.676  -1.367  -1.074  1.00  0.00           H  
HETATM  103  H18 UNL     1      -9.384  -1.347   1.291  1.00  0.00           H  
HETATM  104  H19 UNL     1      -8.906  -0.689   3.536  1.00  0.00           H  
HETATM  105  H20 UNL     1      -5.959   0.898   3.478  1.00  0.00           H  
HETATM  106  H21 UNL     1      -5.157   0.769  -0.105  1.00  0.00           H  
HETATM  107  H22 UNL     1      -4.525   0.304  -2.084  1.00  0.00           H  
HETATM  108  H23 UNL     1      -3.835  -1.114  -4.002  1.00  0.00           H  
HETATM  109  H24 UNL     1      -1.787   0.773  -1.633  1.00  0.00           H  
HETATM  110  H25 UNL     1      -2.537   1.065   2.039  1.00  0.00           H  
HETATM  111  H26 UNL     1      -2.975   3.267   2.995  1.00  0.00           H  
HETATM  112  H27 UNL     1      -2.424   6.415   1.373  1.00  0.00           H  
HETATM  113  H28 UNL     1      -1.779   6.289  -0.532  1.00  0.00           H  
HETATM  114  H29 UNL     1      -1.171   2.873  -1.536  1.00  0.00           H  
HETATM  115  H30 UNL     1      -0.096  -0.245  -1.457  1.00  0.00           H  
HETATM  116  H31 UNL     1       1.199   3.505   0.270  1.00  0.00           H  
HETATM  117  H32 UNL     1       1.435   6.951   1.164  1.00  0.00           H  
HETATM  118  H33 UNL     1       1.290   7.293   3.114  1.00  0.00           H  
HETATM  119  H34 UNL     1       0.866   5.302   5.766  1.00  0.00           H  
HETATM  120  H35 UNL     1       0.703   2.025   4.216  1.00  0.00           H  
HETATM  121  H36 UNL     1       3.096   0.590  -3.183  1.00  0.00           H  
HETATM  122  H37 UNL     1       2.854   2.724  -3.229  1.00  0.00           H  
HETATM  123  H38 UNL     1       3.218   4.916  -2.335  1.00  0.00           H  
HETATM  124  H39 UNL     1       3.976   6.344  -0.542  1.00  0.00           H  
HETATM  125  H40 UNL     1       5.037   4.348   1.880  1.00  0.00           H  
HETATM  126  H41 UNL     1       4.421   1.068   0.391  1.00  0.00           H  
HETATM  127  H42 UNL     1       6.787  -2.188  -0.008  1.00  0.00           H  
HETATM  128  H43 UNL     1       7.464  -4.191   1.354  1.00  0.00           H  
HETATM  129  H44 UNL     1       9.751  -3.171   3.483  1.00  0.00           H  
HETATM  130  H45 UNL     1      10.703   0.213   3.486  1.00  0.00           H  
HETATM  131  H46 UNL     1       8.622   1.503   0.828  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   77
CONECT    3    4
CONECT    4    5   68   86
CONECT    5    6   87   88
CONECT    6    7    7   66
CONECT    7    8    9
CONECT    8   89
CONECT    9   10   10   90
CONECT   10   11   12
CONECT   11   91
CONECT   12   13   66   66
CONECT   13   14   53   92
CONECT   14   15   15   42
CONECT   15   16   17
CONECT   16   93
CONECT   17   18   18   94
CONECT   18   19   20
CONECT   19   95
CONECT   20   21   42   42
CONECT   21   22   40   96
CONECT   22   23   23   29
CONECT   23   24   25
CONECT   24   97
CONECT   25   26   26   98
CONECT   26   27   28
CONECT   27   99
CONECT   28   29   29  100
CONECT   29   30
CONECT   30   31
CONECT   31   32   40  101
CONECT   32   33   33   39
CONECT   33   34  102
CONECT   34   35   35  103
CONECT   35   36   37
CONECT   36  104
CONECT   37   38   39   39
CONECT   38  105
CONECT   39  106
CONECT   40   41  107
CONECT   41  108
CONECT   42   43
CONECT   43   44
CONECT   44   45   53  109
CONECT   45   46   46   52
CONECT   46   47  110
CONECT   47   48   48  111
CONECT   48   49   50
CONECT   49  112
CONECT   50   51   52   52
CONECT   51  113
CONECT   52  114
CONECT   53   54  115
CONECT   54   55
CONECT   55   56   56   57
CONECT   57   58   58   65
CONECT   58   59  116
CONECT   59   60   61   61
CONECT   60  117
CONECT   61   62   63
CONECT   62  118
CONECT   63   64   65   65
CONECT   64  119
CONECT   65  120
CONECT   66   67
CONECT   67   68
CONECT   68   69  121
CONECT   69   70   70   76
CONECT   70   71  122
CONECT   71   72   72  123
CONECT   72   73   74
CONECT   73  124
CONECT   74   75   76   76
CONECT   75  125
CONECT   76  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 HMDB0038371 (ent-Epicatechin-(4alpha->8)-ent-epicatechin-(4alpha->8)-ent-epicatechin 3',3''-digallate)

OC1C(OC2=CC(O)=CC(O)=C2C1C1=C2OC(C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=C(O)C=C(O)C4=C3OC(C(C4)OC(=O)C3=CC(O)=C(O)C(O)=C3)C3=CC(O)=C(O)C=C3)C2=C(O)C=C1O)C1=CC(O)=C(O)C=C1)C1=CC(O)=C(O)C=C1
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INCHI for HMDB0038371 (ent-Epicatechin-(4alpha->8)-ent-epicatechin-(4alpha->8)-ent-epicatechin 3',3''-digallate)

InChI=1S/C59H46O26/c60-24-14-33(68)43-41(15-24)81-53(20-2-5-27(62)31(66)8-20)51(78)47(43)44-35(70)18-36(71)46-48(57(85-59(80)23-12-39(74)50(77)40(75)13-23)54(84-56(44)46)21-3-6-28(63)32(67)9-21)45-34(69)17-29(64)25-16-42(82-58(79)22-10-37(72)49(76)38(73)11-22)52(83-55(25)45)19-1-4-26(61)30(65)7-19/h1-15,17-18,42,47-48,51-54,57,60-78H,16H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
ent-Epicatechin-(4a->8)-ent-epicatechin-(4a->8)-ent-epicatechin 3',3''-digallateGenerator
ent-Epicatechin-(4a->8)-ent-epicatechin-(4a->8)-ent-epicatechin 3',3''-digallic acidGenerator
ent-Epicatechin-(4alpha->8)-ent-epicatechin-(4alpha->8)-ent-epicatechin 3',3''-digallic acidGenerator
ent-Epicatechin-(4α->8)-ent-epicatechin-(4α->8)-ent-epicatechin 3',3''-digallateGenerator
ent-Epicatechin-(4α->8)-ent-epicatechin-(4α->8)-ent-epicatechin 3',3''-digallic acidGenerator
Epicatechin-(4beta->8)-3-O-galloylepicatechin-(4beta->8)-epicatechin-3-O-gallateHMDB
Procyanidin C1 3',3''-di-O-gallateHMDB
2-(3,4-Dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-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-trihydroxybenzoic acidGenerator
Epicatechin-(4b->8)-ent-epicatechin-(4a->8)-ent-epicatechin 3',3''-digallateGenerator
Epicatechin-(4b->8)-ent-epicatechin-(4a->8)-ent-epicatechin 3',3''-digallic acidGenerator
Epicatechin-(4beta->8)-ent-epicatechin-(4alpha->8)-ent-epicatechin 3',3''-digallic acidGenerator
Epicatechin-(4β->8)-ent-epicatechin-(4α->8)-ent-epicatechin 3',3''-digallateGenerator
Epicatechin-(4β->8)-ent-epicatechin-(4α->8)-ent-epicatechin 3',3''-digallic acidGenerator
Chemical FormulaC59H46O26
Average Molecular Weight1170.9809
Monoisotopic Molecular Weight1170.227731644
IUPAC Name2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
Traditional Name2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
CAS Registry Number106533-61-3
SMILES
OC1C(OC2=CC(O)=CC(O)=C2C1C1=C2OC(C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=C(O)C=C(O)C4=C3OC(C(C4)OC(=O)C3=CC(O)=C(O)C(O)=C3)C3=CC(O)=C(O)C=C3)C2=C(O)C=C1O)C1=CC(O)=C(O)C=C1)C1=CC(O)=C(O)C=C1
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)51(78)47(43)44-35(70)18-36(71)46-48(57(85-59(80)23-12-39(74)50(77)40(75)13-23)54(84-56(44)46)21-3-6-28(63)32(67)9-21)45-34(69)17-29(64)25-16-42(82-58(79)22-10-37(72)49(76)38(73)11-22)52(83-55(25)45)19-1-4-26(61)30(65)7-19/h1-15,17-18,42,47-48,51-54,57,60-78H,16H2
InChI KeyCSQVLCNLSUIXDX-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
  • C-type proanthocyanidin
  • B-type proanthocyanidin
  • Proanthocyanidin
  • Bi- and polyflavonoid skeleton
  • Catechin gallate
  • Catechin
  • Hydroxyflavonoid
  • Flavan-3-ol
  • 3'-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 3-hydroxyflavonoid
  • Flavan
  • Galloyl ester
  • Gallic acid or derivatives
  • P-hydroxybenzoic acid ester
  • P-hydroxybenzoic acid alkyl ester
  • M-hydroxybenzoic acid ester
  • Benzoate ester
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Pyrogallol derivative
  • Benzenetriol
  • Benzoic acid or derivatives
  • Benzoyl
  • Catechol
  • Phenol
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Dicarboxylic acid or derivatives
  • Monocyclic benzene moiety
  • Benzenoid
  • Secondary alcohol
  • Carboxylic acid ester
  • Oxacycle
  • Polyol
  • Ether
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organic oxide
  • Organooxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.28 g/LALOGPS
logP4.25ALOGPS
logP7.61ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)7.77ChemAxon
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
Polarizability111.39 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+H]+331.77330932474
DeepCCS[M-H]-330.04930932474
DeepCCS[M-2H]-364.08130932474
DeepCCS[M+Na]+338.10230932474
AllCCS[M+H]+310.032859911
AllCCS[M+H-H2O]+310.732859911
AllCCS[M+NH4]+309.432859911
AllCCS[M+Na]+309.132859911
AllCCS[M-H]-310.532859911
AllCCS[M+Na-2H]-316.032859911
AllCCS[M+HCOO]-322.132859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. 3.59 minutes32390414
Predicted by Siyang on May 30, 202214.9587 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.81 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1943.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid91.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid139.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid75.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid160.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1098.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid629.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1163.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid901.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid557.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1880.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid332.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid440.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate434.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA594.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water793.8 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ent-Epicatechin-(4alpha->8)-ent-epicatechin-(4alpha->8)-ent-epicatechin 3',3''-digallate 10V, Positive-QTOFsplash10-0uxr-5800000090-a3febf930788e2295eff2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ent-Epicatechin-(4alpha->8)-ent-epicatechin-(4alpha->8)-ent-epicatechin 3',3''-digallate 20V, Positive-QTOFsplash10-0f92-4800053692-b64d0831842e157343612015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ent-Epicatechin-(4alpha->8)-ent-epicatechin-(4alpha->8)-ent-epicatechin 3',3''-digallate 40V, Positive-QTOFsplash10-0udj-1800093260-193e3ed96ce76b469a832015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ent-Epicatechin-(4alpha->8)-ent-epicatechin-(4alpha->8)-ent-epicatechin 3',3''-digallate 10V, Negative-QTOFsplash10-014i-2900000000-eabc7f3469d3847a48792015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ent-Epicatechin-(4alpha->8)-ent-epicatechin-(4alpha->8)-ent-epicatechin 3',3''-digallate 20V, Negative-QTOFsplash10-0ftu-4911200211-5122fbbb04ac8de342492015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ent-Epicatechin-(4alpha->8)-ent-epicatechin-(4alpha->8)-ent-epicatechin 3',3''-digallate 40V, Negative-QTOFsplash10-002r-1940000000-0c3d556c2aea45c437f62015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ent-Epicatechin-(4alpha->8)-ent-epicatechin-(4alpha->8)-ent-epicatechin 3',3''-digallate 10V, Negative-QTOFsplash10-014i-2900000004-be9723a2b4699f2adacd2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ent-Epicatechin-(4alpha->8)-ent-epicatechin-(4alpha->8)-ent-epicatechin 3',3''-digallate 20V, Negative-QTOFsplash10-0wmm-5900000001-d14a35e98db9a51a2b8d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ent-Epicatechin-(4alpha->8)-ent-epicatechin-(4alpha->8)-ent-epicatechin 3',3''-digallate 40V, Negative-QTOFsplash10-004i-2901100000-013b032a0da88764fd502021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ent-Epicatechin-(4alpha->8)-ent-epicatechin-(4alpha->8)-ent-epicatechin 3',3''-digallate 10V, Positive-QTOFsplash10-0w90-9800000020-3c5802e7b527a83319e92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ent-Epicatechin-(4alpha->8)-ent-epicatechin-(4alpha->8)-ent-epicatechin 3',3''-digallate 20V, Positive-QTOFsplash10-0ukc-4910100020-6e0da4a7fcfc771beafd2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ent-Epicatechin-(4alpha->8)-ent-epicatechin-(4alpha->8)-ent-epicatechin 3',3''-digallate 40V, Positive-QTOFsplash10-0fk9-5910000030-3f309ce8494cf5777d212021-09-24Wishart 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 IDFDB021146
KNApSAcK IDC00009228
Chemspider ID35014555
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73822578
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.. .