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Showing metabocard for Epicatechin-(2beta->7,4beta->8)-[epicatechin-(4beta->8)]2-catechin (HMDB0301937)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 03:48:22 UTC
Update Date2021-09-23 03:48:22 UTC
HMDB IDHMDB0301937
Secondary Accession NumbersNone
Metabolite Identification
Common NameEpicatechin-(2beta->7,4beta->8)-[epicatechin-(4beta->8)]2-catechin
DescriptionEpicatechin-(2beta->7,4beta->8)-[epicatechin-(4beta->8)]2-catechin is a member of the class of compounds known as biflavonoids and polyflavonoids. Biflavonoids and polyflavonoids 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-(2beta->7,4beta->8)-[epicatechin-(4beta->8)]2-catechin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Epicatechin-(2beta->7,4beta->8)-[epicatechin-(4beta->8)]2-catechin can be found in lingonberry, which makes epicatechin-(2beta->7,4beta->8)-[epicatechin-(4beta->8)]2-catechin a potential biomarker for the consumption of this food product.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0301937 (Epicatechin-(2beta->7,4beta->8)-[epicatechin-(4beta->8)]2-catechin)


  Mrv0541 02241212202D          

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M  END
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3D MOL for HMDB0301937 (Epicatechin-(2beta->7,4beta->8)-[epicatechin-(4beta->8)]2-catechin)

HMDB0301937
     RDKit          3D
Epicatechin-(2beta->7,4beta->8)-[epicatechin-(4beta->8)]2-catechin
132144  0  0  0  0  0  0  0  0999 V2000
    7.4219   -0.0325   -5.3597 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7380   -1.1178   -3.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3402   -1.1136   -2.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0585   -2.3138   -1.3810 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2517    0.1008   -1.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0301937 (Epicatechin-(2beta->7,4beta->8)-[epicatechin-(4beta->8)]2-catechin)


  Mrv0541 02241212202D          

 84 96  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0301937

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@H]1CC2=C(O[C@@H]1C1=CC=C(O)C(O)=C1)C([C@@H]1[C@@H](O)[C@H](OC3=C1C(O)=CC(O)=C3[C@@H]1[C@@H](O)[C@H](OC3=C1C(O)=CC1=C3[C@@H]3[C@@H](O)[C@@](OC4=C3C(O)=CC(O)=C4)(O1)C1=CC(O)=C(O)C=C1)C1=CC(O)=C(O)C=C1)C1=CC=C(O)C(O)=C1)=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C60H48O24/c61-23-13-34(71)42-40(14-23)83-60(22-4-8-28(65)33(70)12-22)59(79)50(42)47-41(84-60)18-38(75)46-49(52(78)55(82-58(46)47)21-3-7-27(64)32(69)11-21)45-37(74)17-36(73)44-48(51(77)54(81-57(44)45)20-2-6-26(63)31(68)10-20)43-35(72)16-29(66)24-15-39(76)53(80-56(24)43)19-1-5-25(62)30(67)9-19/h1-14,16-18,39,48-55,59,61-79H,15H2/t39-,48-,49-,50+,51+,52+,53+,54+,55+,59+,60-/m0/s1

> <INCHI_KEY>
ZFOZLANYTWCMKZ-ZQUBELEPSA-N

> <FORMULA>
C60H48O24

> <MOLECULAR_WEIGHT>
1153.0087

> <EXACT_MASS>
1152.253552464

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
112.60539498585746

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
6.231808093333333

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
13

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.980662983903699

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.583323695828069

> <JCHEM_PKA_STRONGEST_BASIC>
-5.217533055266256

> <JCHEM_POLAR_SURFACE_AREA>
430.5200000000001

> <JCHEM_REFRACTIVITY>
289.2129

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0301937 (Epicatechin-(2beta->7,4beta->8)-[epicatechin-(4beta->8)]2-catechin)

HMDB0301937
     RDKit          3D
Epicatechin-(2beta->7,4beta->8)-[epicatechin-(4beta->8)]2-catechin
132144  0  0  0  0  0  0  0  0999 V2000
    7.4219   -0.0325   -5.3597 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0334    0.0460   -4.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7380   -1.1178   -3.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3402   -1.1136   -2.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0585   -2.3138   -1.3810 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2517    0.1008   -1.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5496    1.2720   -2.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9411    1.2620   -3.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4493    2.4969   -1.3790 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6092    2.5717    0.0196 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5940    3.6143    0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3742    4.8723   -0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2481    5.9086    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3647    5.7342    0.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2507    6.7696    1.1374 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5303    4.4682    1.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6303    4.2367    2.2115 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6855    3.4185    1.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3741    3.0137    0.6092 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2858    2.2130    0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914    2.7282    0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8948    1.9384    0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6149    2.4477    0.2295 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0955    0.6263   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3978    0.0984   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5001    0.8685    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8506    0.2548    0.0287 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8944    1.2339    0.6057 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1239    0.7825    0.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4164   -1.2660   -0.4335 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -2.1701    0.2545 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4341   -3.4741   -0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3004   -3.5636   -1.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2077   -4.8196   -2.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2454   -5.9794   -1.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538   -7.2319   -2.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -5.8993   -0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206   -7.0565    0.4973 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4704   -4.6553    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1789   -1.5270    0.5223 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2399   -2.4832    0.1283 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0228   -0.3569   -0.3841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3143    0.2042   -0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6172    0.9413   -1.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2790    1.1759   -2.6821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8887    1.5035   -1.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    1.3290   -0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1266    1.8655   -1.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5791    0.6063    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245    0.0584    0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0368   -0.6654    1.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8592   -0.7429    2.6795 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3866   -2.0583    2.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5080   -3.1308    2.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9320   -4.4246    3.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2578   -4.6705    3.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7123   -5.9781    3.7098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1435   -3.6274    3.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4918   -3.8446    3.7887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6943   -2.3289    3.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8089    0.4000    2.6254 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5862    0.6012    3.7329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5782    0.3875    1.3188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7041    1.3166    1.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5369    2.6567    1.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2653    3.1481    1.7744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6516    3.4849    1.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9198    2.9964    1.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9829    3.8828    1.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0908    1.6430    1.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0077    0.8318    1.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1520   -0.5257    0.8501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3114   -0.9480    0.1209 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1899   -0.6467   -1.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9778   -0.8798   -1.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8695   -0.5961   -3.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8997   -0.0837   -4.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7360    0.1901   -5.4066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0917    0.1453   -3.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1502    0.6604   -4.1286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2155   -0.1421   -2.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5470   -0.3464    0.7437 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7499   -0.9250    2.0278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4651    1.1355    0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6346    0.8322   -5.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8101   -2.0674   -3.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1146   -3.2012   -1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1708    2.2074   -3.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4997    5.0392   -0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0772    6.8929   -0.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0564    7.6684    0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3007    4.9598    2.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8231    2.4283    1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8758    3.7869    0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3872    3.4054    0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8812   -0.7028    0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8904    1.2297    1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5954    0.1786    0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0721   -2.3904    1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2660   -2.6874   -2.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1029   -4.9334   -3.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1806   -8.0910   -1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5162   -6.9725    1.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5742   -4.6089    1.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685   -1.2998    1.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1622   -2.4172   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944   -0.7550   -1.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    0.8190   -2.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440    2.0764   -2.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1464   -0.4982    3.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2505   -5.2532    3.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6793   -6.1667    3.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1320   -3.0643    3.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3887   -1.5235    3.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449    1.3189    2.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566    1.0028    4.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9613   -0.6632    1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0633    4.1188    1.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4995    4.5488    1.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8396    4.8661    1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3696   -2.0466    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1815   -1.2817   -1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9099   -0.7845   -3.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5126    0.5652   -5.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0638    0.8545   -3.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2059    0.0805   -1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4229   -0.6322    0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0214   -1.8750    1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0298    1.4067    1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9896    1.7082    0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  6
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 10 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 25 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
 40 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
 47 48  1  0
 47 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 58 60  2  0
 52 61  1  0
 61 62  1  0
 61 63  1  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 65 67  1  0
 67 68  2  0
 68 69  1  0
 68 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  2  0
 75 76  1  0
 76 77  2  0
 77 78  1  0
 77 79  1  0
 79 80  1  0
 79 81  2  0
 73 82  1  0
 82 83  1  0
 82 84  1  0
  8  2  1  0
 28 10  1  0
 39 32  1  0
 50 43  1  0
 60 53  1  0
 71 64  1  0
 81 74  1  0
 27  6  1  0
 63 49  1  0
 84 70  1  0
 18 11  1  0
 26 20  1  0
 42 24  1  0
  1 85  1  0
  3 86  1  0
  5 87  1  0
  8 88  1  0
 12 89  1  0
 13 90  1  0
 15 91  1  0
 17 92  1  0
 18 93  1  0
 21 94  1  0
 23 95  1  0
 27 96  1  1
 28 97  1  1
 29 98  1  0
 31 99  1  1
 33100  1  0
 34101  1  0
 36102  1  0
 38103  1  0
 39104  1  0
 40105  1  1
 41106  1  0
 42107  1  6
 45108  1  0
 46109  1  0
 48110  1  0
 52111  1  1
 54112  1  0
 55113  1  0
 57114  1  0
 59115  1  0
 60116  1  0
 61117  1  6
 62118  1  0
 63119  1  6
 66120  1  0
 67121  1  0
 69122  1  0
 73123  1  6
 75124  1  0
 76125  1  0
 78126  1  0
 80127  1  0
 81128  1  0
 82129  1  6
 83130  1  0
 84131  1  0
 84132  1  0
M  END
Download

PDB for HMDB0301937 (Epicatechin-(2beta->7,4beta->8)-[epicatechin-(4beta->8)]2-catechin)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -8.948   0.535   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.265  -0.262   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.233  -1.802   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.884  -2.544   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.567  -1.747   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.598  -0.207   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.281   0.590   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.900  -1.692   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.932  -0.152   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.614   0.645   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.328   2.982   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.646   2.185   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.265  -0.097   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.947   0.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.979   2.240   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.338   3.037   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -3.551  -2.434   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -8.852  -4.084   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0     -11.614   0.480   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -6.217  -2.489   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.360   4.522   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.902  -3.400   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.568  -4.171   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.568  -5.711   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.902  -6.480   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.235  -5.710   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.601  -6.462   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.902  -8.020   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.236  -8.790   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.601  -8.002   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.903  -8.790   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.570  -8.789   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.237  -8.020   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.904 -10.330   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.237 -11.100   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.571 -10.329   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -9.905 -11.099   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.766  -6.481   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -3.236 -10.330   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -9.904  -8.019   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.477 -11.760   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.827 -12.503   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.145 -11.705   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.112 -10.165   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.763  -9.423   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.700  -7.866   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       5.430  -9.368   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.398  -7.829   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.017  -7.069   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.017  -5.546   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.636  -3.265   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.668  -4.804   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.335  -4.749   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       5.303  -3.210   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       3.954  -2.467   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       3.922  -0.927   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       5.494 -12.447   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       0.160 -12.557   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       6.716  -7.031   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -1.902  -1.860   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -3.235  -4.170   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       6.621  -2.412   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       1.446 -10.221   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       9.268 -12.182   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      11.935 -12.127   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      11.903 -10.587   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      10.554  -9.845   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      10.490  -8.288   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      13.220  -9.790   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      13.189  -8.250   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      11.807  -7.490   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      11.807  -5.968   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      10.426  -3.686   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      10.458  -5.226   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      13.125  -5.171   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      13.093  -3.631   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      11.744  -2.889   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      11.712  -1.349   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      13.284 -12.869   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0       7.950 -12.979   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      14.506  -7.453   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      10.617 -12.924   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      14.411  -2.834   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0       9.236 -10.642   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6   20                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6    9                                                       
CONECT    8   20    9   17                                                  
CONECT    9    7    8   10   60                                             
CONECT   10    9   12   13                                                  
CONECT   11   12   15   21                                                  
CONECT   12   10   11                                                       
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   11   14   16                                                  
CONECT   16   15                                                            
CONECT   17    8                                                            
CONECT   18    4                                                            
CONECT   19    2                                                            
CONECT   20    5    8   61                                                  
CONECT   21   11                                                            
CONECT   22   61   23   60                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   38                                                  
CONECT   25   24   26   28                                                  
CONECT   26   61   25   27                                                  
CONECT   27   26   30                                                       
CONECT   28   25   29   63                                                  
CONECT   29   28   30   39                                                  
CONECT   30   27   29   31                                                  
CONECT   31   30   33   34                                                  
CONECT   32   33   36   40                                                  
CONECT   33   31   32                                                       
CONECT   34   31   35                                                       
CONECT   35   34   36                                                       
CONECT   36   32   35   37                                                  
CONECT   37   36                                                            
CONECT   38   24                                                            
CONECT   39   29                                                            
CONECT   40   32                                                            
CONECT   41   63   42   58                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   57                                                  
CONECT   44   43   45   47                                                  
CONECT   45   63   44   46                                                  
CONECT   46   45   49                                                       
CONECT   47   44   48   84                                                  
CONECT   48   47   49   59                                                  
CONECT   49   46   48   50                                                  
CONECT   50   49   52   53                                                  
CONECT   51   52   55                                                       
CONECT   52   50   51                                                       
CONECT   53   50   54                                                       
CONECT   54   53   55   62                                                  
CONECT   55   51   54   56                                                  
CONECT   56   55                                                            
CONECT   57   43                                                            
CONECT   58   41                                                            
CONECT   59   48                                                            
CONECT   60   22    9                                                       
CONECT   61   22   26   20                                                  
CONECT   62   54                                                            
CONECT   63   41   45   28                                                  
CONECT   64   84   82   80                                                  
CONECT   65   82   66   79                                                  
CONECT   66   65   67   69                                                  
CONECT   67   84   66   68                                                  
CONECT   68   67   71                                                       
CONECT   69   66   70                                                       
CONECT   70   69   71   81                                                  
CONECT   71   68   70   72                                                  
CONECT   72   71   74   75                                                  
CONECT   73   74   77                                                       
CONECT   74   72   73                                                       
CONECT   75   72   76                                                       
CONECT   76   75   77   83                                                  
CONECT   77   73   76   78                                                  
CONECT   78   77                                                            
CONECT   79   65                                                            
CONECT   80   64                                                            
CONECT   81   70                                                            
CONECT   82   64   65                                                       
CONECT   83   76                                                            
CONECT   84   64   67   47                                                  
MASTER        0    0    0    0    0    0    0    0   84    0  192    0
END
Download

3D PDB for HMDB0301937 (Epicatechin-(2beta->7,4beta->8)-[epicatechin-(4beta->8)]2-catechin)

COMPND    HMDB0301937
HETATM    1  O1  UNL     1       7.422  -0.033  -5.360  1.00  0.00           O  
HETATM    2  C1  UNL     1       7.033   0.046  -4.030  1.00  0.00           C  
HETATM    3  C2  UNL     1       6.738  -1.118  -3.353  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.340  -1.114  -2.014  1.00  0.00           C  
HETATM    5  O2  UNL     1       6.059  -2.314  -1.381  1.00  0.00           O  
HETATM    6  C4  UNL     1       6.252   0.101  -1.387  1.00  0.00           C  
HETATM    7  C5  UNL     1       6.550   1.272  -2.065  1.00  0.00           C  
HETATM    8  C6  UNL     1       6.941   1.262  -3.386  1.00  0.00           C  
HETATM    9  O3  UNL     1       6.449   2.497  -1.379  1.00  0.00           O  
HETATM   10  C7  UNL     1       6.609   2.572   0.020  1.00  0.00           C  
HETATM   11  C8  UNL     1       7.594   3.614   0.351  1.00  0.00           C  
HETATM   12  C9  UNL     1       7.374   4.872  -0.204  1.00  0.00           C  
HETATM   13  C10 UNL     1       8.248   5.909   0.055  1.00  0.00           C  
HETATM   14  C11 UNL     1       9.365   5.734   0.870  1.00  0.00           C  
HETATM   15  O4  UNL     1      10.251   6.770   1.137  1.00  0.00           O  
HETATM   16  C12 UNL     1       9.530   4.468   1.390  1.00  0.00           C  
HETATM   17  O5  UNL     1      10.630   4.237   2.212  1.00  0.00           O  
HETATM   18  C13 UNL     1       8.686   3.418   1.155  1.00  0.00           C  
HETATM   19  O6  UNL     1       5.374   3.014   0.609  1.00  0.00           O  
HETATM   20  C14 UNL     1       4.286   2.213   0.373  1.00  0.00           C  
HETATM   21  C15 UNL     1       2.991   2.728   0.417  1.00  0.00           C  
HETATM   22  C16 UNL     1       1.895   1.938   0.185  1.00  0.00           C  
HETATM   23  O7  UNL     1       0.615   2.448   0.229  1.00  0.00           O  
HETATM   24  C17 UNL     1       2.096   0.626  -0.094  1.00  0.00           C  
HETATM   25  C18 UNL     1       3.398   0.098  -0.139  1.00  0.00           C  
HETATM   26  C19 UNL     1       4.500   0.868   0.088  1.00  0.00           C  
HETATM   27  C20 UNL     1       5.851   0.255   0.029  1.00  0.00           C  
HETATM   28  C21 UNL     1       6.894   1.234   0.606  1.00  0.00           C  
HETATM   29  O8  UNL     1       8.124   0.783   0.077  1.00  0.00           O  
HETATM   30  O9  UNL     1       3.416  -1.266  -0.433  1.00  0.00           O  
HETATM   31  C22 UNL     1       2.537  -2.170   0.255  1.00  0.00           C  
HETATM   32  C23 UNL     1       2.434  -3.474  -0.429  1.00  0.00           C  
HETATM   33  C24 UNL     1       2.300  -3.564  -1.807  1.00  0.00           C  
HETATM   34  C25 UNL     1       2.208  -4.820  -2.405  1.00  0.00           C  
HETATM   35  C26 UNL     1       2.245  -5.979  -1.663  1.00  0.00           C  
HETATM   36  O10 UNL     1       2.154  -7.232  -2.254  1.00  0.00           O  
HETATM   37  C27 UNL     1       2.380  -5.899  -0.274  1.00  0.00           C  
HETATM   38  O11 UNL     1       2.421  -7.056   0.497  1.00  0.00           O  
HETATM   39  C28 UNL     1       2.470  -4.655   0.305  1.00  0.00           C  
HETATM   40  C29 UNL     1       1.179  -1.527   0.522  1.00  0.00           C  
HETATM   41  O12 UNL     1       0.240  -2.483   0.128  1.00  0.00           O  
HETATM   42  C30 UNL     1       1.023  -0.357  -0.384  1.00  0.00           C  
HETATM   43  C31 UNL     1      -0.314   0.204  -0.526  1.00  0.00           C  
HETATM   44  C32 UNL     1      -0.617   0.941  -1.666  1.00  0.00           C  
HETATM   45  O13 UNL     1       0.279   1.176  -2.682  1.00  0.00           O  
HETATM   46  C33 UNL     1      -1.889   1.504  -1.849  1.00  0.00           C  
HETATM   47  C34 UNL     1      -2.858   1.329  -0.891  1.00  0.00           C  
HETATM   48  O14 UNL     1      -4.127   1.866  -1.031  1.00  0.00           O  
HETATM   49  C35 UNL     1      -2.579   0.606   0.240  1.00  0.00           C  
HETATM   50  C36 UNL     1      -1.324   0.058   0.407  1.00  0.00           C  
HETATM   51  O15 UNL     1      -1.037  -0.665   1.530  1.00  0.00           O  
HETATM   52  C37 UNL     1      -1.859  -0.743   2.680  1.00  0.00           C  
HETATM   53  C38 UNL     1      -2.387  -2.058   2.957  1.00  0.00           C  
HETATM   54  C39 UNL     1      -1.508  -3.131   2.921  1.00  0.00           C  
HETATM   55  C40 UNL     1      -1.932  -4.425   3.167  1.00  0.00           C  
HETATM   56  C41 UNL     1      -3.258  -4.671   3.457  1.00  0.00           C  
HETATM   57  O16 UNL     1      -3.712  -5.978   3.710  1.00  0.00           O  
HETATM   58  C42 UNL     1      -4.144  -3.627   3.498  1.00  0.00           C  
HETATM   59  O17 UNL     1      -5.492  -3.845   3.789  1.00  0.00           O  
HETATM   60  C43 UNL     1      -3.694  -2.329   3.246  1.00  0.00           C  
HETATM   61  C44 UNL     1      -2.809   0.400   2.625  1.00  0.00           C  
HETATM   62  O18 UNL     1      -3.586   0.601   3.733  1.00  0.00           O  
HETATM   63  C45 UNL     1      -3.578   0.387   1.319  1.00  0.00           C  
HETATM   64  C46 UNL     1      -4.704   1.317   1.316  1.00  0.00           C  
HETATM   65  C47 UNL     1      -4.537   2.657   1.551  1.00  0.00           C  
HETATM   66  O19 UNL     1      -3.265   3.148   1.774  1.00  0.00           O  
HETATM   67  C48 UNL     1      -5.652   3.485   1.558  1.00  0.00           C  
HETATM   68  C49 UNL     1      -6.920   2.996   1.334  1.00  0.00           C  
HETATM   69  O20 UNL     1      -7.983   3.883   1.355  1.00  0.00           O  
HETATM   70  C50 UNL     1      -7.091   1.643   1.095  1.00  0.00           C  
HETATM   71  C51 UNL     1      -6.008   0.832   1.088  1.00  0.00           C  
HETATM   72  O21 UNL     1      -6.152  -0.526   0.850  1.00  0.00           O  
HETATM   73  C52 UNL     1      -7.311  -0.948   0.121  1.00  0.00           C  
HETATM   74  C53 UNL     1      -7.190  -0.647  -1.302  1.00  0.00           C  
HETATM   75  C54 UNL     1      -5.978  -0.880  -1.960  1.00  0.00           C  
HETATM   76  C55 UNL     1      -5.870  -0.596  -3.290  1.00  0.00           C  
HETATM   77  C56 UNL     1      -6.900  -0.084  -4.045  1.00  0.00           C  
HETATM   78  O22 UNL     1      -6.736   0.190  -5.407  1.00  0.00           O  
HETATM   79  C57 UNL     1      -8.092   0.145  -3.398  1.00  0.00           C  
HETATM   80  O23 UNL     1      -9.150   0.660  -4.129  1.00  0.00           O  
HETATM   81  C58 UNL     1      -8.216  -0.142  -2.031  1.00  0.00           C  
HETATM   82  C59 UNL     1      -8.547  -0.346   0.744  1.00  0.00           C  
HETATM   83  O24 UNL     1      -8.750  -0.925   2.028  1.00  0.00           O  
HETATM   84  C60 UNL     1      -8.465   1.135   0.864  1.00  0.00           C  
HETATM   85  H1  UNL     1       7.635   0.832  -5.836  1.00  0.00           H  
HETATM   86  H2  UNL     1       6.810  -2.067  -3.857  1.00  0.00           H  
HETATM   87  H3  UNL     1       6.115  -3.201  -1.814  1.00  0.00           H  
HETATM   88  H4  UNL     1       7.171   2.207  -3.898  1.00  0.00           H  
HETATM   89  H5  UNL     1       6.500   5.039  -0.851  1.00  0.00           H  
HETATM   90  H6  UNL     1       8.077   6.893  -0.378  1.00  0.00           H  
HETATM   91  H7  UNL     1      10.056   7.668   0.716  1.00  0.00           H  
HETATM   92  H8  UNL     1      11.301   4.960   2.435  1.00  0.00           H  
HETATM   93  H9  UNL     1       8.823   2.428   1.569  1.00  0.00           H  
HETATM   94  H10 UNL     1       2.876   3.787   0.644  1.00  0.00           H  
HETATM   95  H11 UNL     1       0.387   3.405   0.428  1.00  0.00           H  
HETATM   96  H12 UNL     1       5.881  -0.703   0.558  1.00  0.00           H  
HETATM   97  H13 UNL     1       6.890   1.230   1.694  1.00  0.00           H  
HETATM   98  H14 UNL     1       8.595   0.179   0.676  1.00  0.00           H  
HETATM   99  H15 UNL     1       3.072  -2.390   1.230  1.00  0.00           H  
HETATM  100  H16 UNL     1       2.266  -2.687  -2.440  1.00  0.00           H  
HETATM  101  H17 UNL     1       2.103  -4.933  -3.479  1.00  0.00           H  
HETATM  102  H18 UNL     1       2.181  -8.091  -1.724  1.00  0.00           H  
HETATM  103  H19 UNL     1       2.516  -6.973   1.497  1.00  0.00           H  
HETATM  104  H20 UNL     1       2.574  -4.609   1.378  1.00  0.00           H  
HETATM  105  H21 UNL     1       1.169  -1.300   1.598  1.00  0.00           H  
HETATM  106  H22 UNL     1       0.162  -2.417  -0.855  1.00  0.00           H  
HETATM  107  H23 UNL     1       1.294  -0.755  -1.419  1.00  0.00           H  
HETATM  108  H24 UNL     1       1.209   0.819  -2.634  1.00  0.00           H  
HETATM  109  H25 UNL     1      -2.144   2.076  -2.722  1.00  0.00           H  
HETATM  110  H26 UNL     1      -4.356   2.410  -1.873  1.00  0.00           H  
HETATM  111  H27 UNL     1      -1.146  -0.498   3.531  1.00  0.00           H  
HETATM  112  H28 UNL     1      -0.457  -3.005   2.706  1.00  0.00           H  
HETATM  113  H29 UNL     1      -1.250  -5.253   3.139  1.00  0.00           H  
HETATM  114  H30 UNL     1      -4.679  -6.167   3.921  1.00  0.00           H  
HETATM  115  H31 UNL     1      -6.132  -3.064   3.816  1.00  0.00           H  
HETATM  116  H32 UNL     1      -4.389  -1.523   3.281  1.00  0.00           H  
HETATM  117  H33 UNL     1      -2.145   1.319   2.567  1.00  0.00           H  
HETATM  118  H34 UNL     1      -3.057   1.003   4.438  1.00  0.00           H  
HETATM  119  H35 UNL     1      -3.961  -0.663   1.106  1.00  0.00           H  
HETATM  120  H36 UNL     1      -3.063   4.119   1.953  1.00  0.00           H  
HETATM  121  H37 UNL     1      -5.500   4.549   1.747  1.00  0.00           H  
HETATM  122  H38 UNL     1      -7.840   4.866   1.531  1.00  0.00           H  
HETATM  123  H39 UNL     1      -7.370  -2.047   0.253  1.00  0.00           H  
HETATM  124  H40 UNL     1      -5.182  -1.282  -1.350  1.00  0.00           H  
HETATM  125  H41 UNL     1      -4.910  -0.784  -3.790  1.00  0.00           H  
HETATM  126  H42 UNL     1      -7.513   0.565  -5.930  1.00  0.00           H  
HETATM  127  H43 UNL     1     -10.064   0.855  -3.718  1.00  0.00           H  
HETATM  128  H44 UNL     1      -9.206   0.081  -1.638  1.00  0.00           H  
HETATM  129  H45 UNL     1      -9.423  -0.632   0.153  1.00  0.00           H  
HETATM  130  H46 UNL     1      -9.021  -1.875   1.940  1.00  0.00           H  
HETATM  131  H47 UNL     1      -9.030   1.407   1.809  1.00  0.00           H  
HETATM  132  H48 UNL     1      -8.990   1.708   0.075  1.00  0.00           H  
CONECT    1    2   85
CONECT    2    3    3    8
CONECT    3    4   86
CONECT    4    5    6    6
CONECT    5   87
CONECT    6    7   27
CONECT    7    8    8    9
CONECT    8   88
CONECT    9   10
CONECT   10   11   19   28
CONECT   11   12   12   18
CONECT   12   13   89
CONECT   13   14   14   90
CONECT   14   15   16
CONECT   15   91
CONECT   16   17   18   18
CONECT   17   92
CONECT   18   93
CONECT   19   20
CONECT   20   21   21   26
CONECT   21   22   94
CONECT   22   23   24   24
CONECT   23   95
CONECT   24   25   42
CONECT   25   26   26   30
CONECT   26   27
CONECT   27   28   96
CONECT   28   29   97
CONECT   29   98
CONECT   30   31
CONECT   31   32   40   99
CONECT   32   33   33   39
CONECT   33   34  100
CONECT   34   35   35  101
CONECT   35   36   37
CONECT   36  102
CONECT   37   38   39   39
CONECT   38  103
CONECT   39  104
CONECT   40   41   42  105
CONECT   41  106
CONECT   42   43  107
CONECT   43   44   44   50
CONECT   44   45   46
CONECT   45  108
CONECT   46   47   47  109
CONECT   47   48   49
CONECT   48  110
CONECT   49   50   50   63
CONECT   50   51
CONECT   51   52
CONECT   52   53   61  111
CONECT   53   54   54   60
CONECT   54   55  112
CONECT   55   56   56  113
CONECT   56   57   58
CONECT   57  114
CONECT   58   59   60   60
CONECT   59  115
CONECT   60  116
CONECT   61   62   63  117
CONECT   62  118
CONECT   63   64  119
CONECT   64   65   65   71
CONECT   65   66   67
CONECT   66  120
CONECT   67   68   68  121
CONECT   68   69   70
CONECT   69  122
CONECT   70   71   71   84
CONECT   71   72
CONECT   72   73
CONECT   73   74   82  123
CONECT   74   75   75   81
CONECT   75   76  124
CONECT   76   77   77  125
CONECT   77   78   79
CONECT   78  126
CONECT   79   80   81   81
CONECT   80  127
CONECT   81  128
CONECT   82   83   84  129
CONECT   83  130
CONECT   84  131  132
END
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SMILES for HMDB0301937 (Epicatechin-(2beta->7,4beta->8)-[epicatechin-(4beta->8)]2-catechin)

O[C@H]1CC2=C(O[C@@H]1C1=CC=C(O)C(O)=C1)C([C@@H]1[C@@H](O)[C@H](OC3=C1C(O)=CC(O)=C3[C@@H]1[C@@H](O)[C@H](OC3=C1C(O)=CC1=C3[C@@H]3[C@@H](O)[C@@](OC4=C3C(O)=CC(O)=C4)(O1)C1=CC(O)=C(O)C=C1)C1=CC(O)=C(O)C=C1)C1=CC=C(O)C(O)=C1)=C(O)C=C2O
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INCHI for HMDB0301937 (Epicatechin-(2beta->7,4beta->8)-[epicatechin-(4beta->8)]2-catechin)

InChI=1S/C60H48O24/c61-23-13-34(71)42-40(14-23)83-60(22-4-8-28(65)33(70)12-22)59(79)50(42)47-41(84-60)18-38(75)46-49(52(78)55(82-58(46)47)21-3-7-27(64)32(69)11-21)45-37(74)17-36(73)44-48(51(77)54(81-57(44)45)20-2-6-26(63)31(68)10-20)43-35(72)16-29(66)24-15-39(76)53(80-56(24)43)19-1-5-25(62)30(67)9-19/h1-14,16-18,39,48-55,59,61-79H,15H2/t39-,48-,49-,50+,51+,52+,53+,54+,55+,59+,60-/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Epicatechin-(2b->7,4b->8)-[epicatechin-(4b->8)]2-catechinGenerator
Epicatechin-(2β->7,4β->8)-[epicatechin-(4β->8)]2-catechinGenerator
Chemical FormulaC60H48O24
Average Molecular Weight1153.0087
Monoisotopic Molecular Weight1152.253552464
IUPAC Name(1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol
Traditional Name(1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol
CAS Registry NumberNot Available
SMILES
O[C@H]1CC2=C(O[C@@H]1C1=CC=C(O)C(O)=C1)C([C@@H]1[C@@H](O)[C@H](OC3=C1C(O)=CC(O)=C3[C@@H]1[C@@H](O)[C@H](OC3=C1C(O)=CC1=C3[C@@H]3[C@@H](O)[C@@](OC4=C3C(O)=CC(O)=C4)(O1)C1=CC(O)=C(O)C=C1)C1=CC(O)=C(O)C=C1)C1=CC=C(O)C(O)=C1)=C(O)C=C2O
InChI Identifier
InChI=1S/C60H48O24/c61-23-13-34(71)42-40(14-23)83-60(22-4-8-28(65)33(70)12-22)59(79)50(42)47-41(84-60)18-38(75)46-49(52(78)55(82-58(46)47)21-3-7-27(64)32(69)11-21)45-37(74)17-36(73)44-48(51(77)54(81-57(44)45)20-2-6-26(63)31(68)10-20)43-35(72)16-29(66)24-15-39(76)53(80-56(24)43)19-1-5-25(62)30(67)9-19/h1-14,16-18,39,48-55,59,61-79H,15H2/t39-,48-,49-,50+,51+,52+,53+,54+,55+,59+,60-/m0/s1
InChI KeyZFOZLANYTWCMKZ-ZQUBELEPSA-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
  • A-type proanthocyanidin
  • Bi- and polyflavonoid skeleton
  • Proanthocyanidin
  • Catechin
  • Pyranoflavonoid
  • 3'-hydroxyflavonoid
  • Flavan-3-ol
  • 3-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • Hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Flavan
  • Pyranochromene
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Catechol
  • 1-hydroxy-4-unsubstituted benzenoid
  • Ketal
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Acetal
  • Ether
  • Hydrocarbon derivative
  • Alcohol
  • Organooxygen compound
  • Organic oxygen compound
  • 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
logP4.19ALOGPS
logP6.23ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)8.58ChemAxon
pKa (Strongest Basic)-5.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count24ChemAxon
Hydrogen Donor Count19ChemAxon
Polar Surface Area430.52 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity289.21 m³·mol⁻¹ChemAxon
Polarizability112.61 ųChemAxon
Number of Rings13ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+312.232859911
AllCCS[M+H-H2O]+312.80732859911
AllCCS[M+Na]+311.41832859911
AllCCS[M+NH4]+311.59832859911
AllCCS[M-H]-294.94532859911
AllCCS[M+Na-2H]-300.65732859911
AllCCS[M+HCOO]-306.88632859911
DeepCCS[M+H]+314.95530932474
DeepCCS[M-H]-313.23130932474
DeepCCS[M-2H]-347.26330932474
DeepCCS[M+Na]+321.11530932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202213.2808 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.47 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1461.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid105.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid139.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid110.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid134.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid785.3 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 Acid497.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1168.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid798.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid494.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1484.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid266.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid375.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate423.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA756.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water737.2 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epicatechin-(2beta->7,4beta->8)-[epicatechin-(4beta->8)]2-catechin 10V, Positive-QTOFsplash10-0udr-3900000005-6a546e92c86f4ebbc19e2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epicatechin-(2beta->7,4beta->8)-[epicatechin-(4beta->8)]2-catechin 20V, Positive-QTOFsplash10-0m1i-6600000097-e10d7c440d0ba2810aa12016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epicatechin-(2beta->7,4beta->8)-[epicatechin-(4beta->8)]2-catechin 40V, Positive-QTOFsplash10-0a4i-1900000012-aa9ca92cc511ef858da52016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epicatechin-(2beta->7,4beta->8)-[epicatechin-(4beta->8)]2-catechin 10V, Negative-QTOFsplash10-0udi-1900000011-bf3325fada1e4bf6674c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epicatechin-(2beta->7,4beta->8)-[epicatechin-(4beta->8)]2-catechin 20V, Negative-QTOFsplash10-0fc9-3930130100-6dcea3e55aac7c2a370d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epicatechin-(2beta->7,4beta->8)-[epicatechin-(4beta->8)]2-catechin 40V, Negative-QTOFsplash10-004i-2941583012-22f87b0b7d40df29119e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epicatechin-(2beta->7,4beta->8)-[epicatechin-(4beta->8)]2-catechin 10V, Positive-QTOFsplash10-0udi-1900000000-30194f08dd351bde9af12021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epicatechin-(2beta->7,4beta->8)-[epicatechin-(4beta->8)]2-catechin 20V, Positive-QTOFsplash10-0ugi-9800030010-643f8a7bdd87b60383fd2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epicatechin-(2beta->7,4beta->8)-[epicatechin-(4beta->8)]2-catechin 40V, Positive-QTOFsplash10-0fe0-7920000002-e6b7aeb09b4151945b102021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epicatechin-(2beta->7,4beta->8)-[epicatechin-(4beta->8)]2-catechin 10V, Negative-QTOFsplash10-0udi-0900000000-91100c0336ea7afd4db62021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epicatechin-(2beta->7,4beta->8)-[epicatechin-(4beta->8)]2-catechin 20V, Negative-QTOFsplash10-0udi-5900000000-bd65f02508f4e8a33d822021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epicatechin-(2beta->7,4beta->8)-[epicatechin-(4beta->8)]2-catechin 40V, Negative-QTOFsplash10-0zfr-8920000001-b634f0688832a7bd98872021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB001646
KNApSAcK IDNot Available
Chemspider ID59696213
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound157009789
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 ReferencesNot Available