NP-MRD: Showing NP-Card for Epicatechin pentaacetate (NP0139802)

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Record Information

Version

2.0

Created at

2022-06-29 20:11:20 UTC

Updated at

2022-06-29 20:11:20 UTC

NP-MRD ID

NP0139802

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Epicatechin pentaacetate

Description

Epicatechin pentaacetate belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-Tiol. Epicatechin pentaacetate is found in Berchemia racemosa, Cryptomeria japonica, Prunus ssiori, Rhizophora stylosa and Trichilia catigua. Based on a literature review very few articles have been published on Epicatechin pentaacetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292222112D          

 36 38  0  0  1  0            999 V2000
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
M  END

     RDKit          3D

 60 62  0  0  0  0  0  0  0  0999 V2000
   -6.4996    5.2591    0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5093    4.1917    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8467    4.3139   -0.9436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2928    3.0950    0.9082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3517    2.1492    0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7894    1.1011   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8697    0.1327   -0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3320   -0.9273   -1.4690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8069   -2.1011   -0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3070   -3.2528   -1.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7831   -2.1205    0.3964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5571    0.2182   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190    1.2560    0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0263    2.2253    0.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7773    1.3051    0.8586 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0593    0.1714    0.9694 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3812    0.3651    0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5425    0.9525   -0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8228    1.1056   -1.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9549    0.6839   -0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2353    0.8292   -1.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0335    1.9284   -1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3950    2.0995   -1.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5635    2.8635   -0.3985 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7921    0.0953    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9443   -0.3276    1.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4207   -1.6173    0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6477   -2.1194    1.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7685   -2.3516    0.1286 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5351   -0.0516    0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6822   -1.0362    0.5395 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1046   -2.1573    0.2828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1036   -3.3246    0.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6880   -4.5635    0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0193   -3.3215    1.8610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5587   -0.7937   -0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9200    5.0901    1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3452    5.1345   -0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0754    6.2605    0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8328    1.0064   -0.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2526   -4.1505   -0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4009   -3.0872   -1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7456   -3.4345   -2.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6949    3.0469    1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2297    0.0603    2.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834    1.2933   -1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9580    1.5733   -2.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1802    1.6445   -1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4937    1.6206   -2.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5926    3.1947   -1.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5481   -3.2095    1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5713   -1.8851    1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7489   -1.6808    2.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469   -0.5221    1.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307   -1.2708    1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4208   -4.7426    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732   -4.5892   -0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0325   -5.4113    0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0296   -1.7633   -0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9439   -0.4539   -1.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 33  1  0
 33 35  2  0
 33 32  1  0
 32 31  1  0
 31 36  1  0
 36 12  1  0
 12 13  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 30  2  0
 30 25  1  0
 25 26  1  0
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 21 22  1  0
 22 23  1  0
 22 24  2  0
 20 19  1  0
 19 18  2  0
 13 14  1  0
 14  5  2  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 16 31  1  0
 18 17  1  0
  7 12  1  0
 34 56  1  0
 34 57  1  0
 34 58  1  0
 31 55  1  1
 36 59  1  0
 36 60  1  0
 16 45  1  1
 30 54  1  0
 28 51  1  0
 28 52  1  0
 28 53  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 19 47  1  0
 18 46  1  0
 14 44  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  6 40  1  0
 10 41  1  0
 10 42  1  0
 10 43  1  0
M  END


  Mrv1652306292222112D          

 36 38  0  0  1  0            999 V2000
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0139802

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@@H]1CC2=C(O[C@@H]1C1=CC(OC(C)=O)=C(OC(C)=O)C=C1)C=C(OC(C)=O)C=C2OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H24O11/c1-12(26)31-18-9-21(33-14(3)28)19-11-24(35-16(5)30)25(36-22(19)10-18)17-6-7-20(32-13(2)27)23(8-17)34-15(4)29/h6-10,24-25H,11H2,1-5H3/t24-,25-/m1/s1

> <INCHI_KEY>
BKYWAYNSDFXIPL-JWQCQUIFSA-N

> <FORMULA>
C25H24O11

> <MOLECULAR_WEIGHT>
500.456

> <EXACT_MASS>
500.131861593

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
49.17715646784564

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-5,7-bis(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-3-yl acetate

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
1.8795376096666654

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.912480749944183

> <JCHEM_POLAR_SURFACE_AREA>
140.73000000000002

> <JCHEM_REFRACTIVITY>
119.75720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-5,7-bis(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   22                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9   21                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   10   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21    8   22                                                       
CONECT   22   21    5   23                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   33                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   26   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   25   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   76    0
END

View in JSmol

Synonyms

Value	Source
Epicatechin pentaacetic acid	Generator

Chemical Formula

C₂₅H₂₄O₁₁

Average Mass

500.4560 Da

Monoisotopic Mass

500.13186 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H]1CC2=C(O[C@@H]1C1=CC(OC(C)=O)=C(OC(C)=O)C=C1)C=C(OC(C)=O)C=C2OC(C)=O

InChI Identifier

InChI=1S/C25H24O11/c1-12(26)31-18-9-21(33-14(3)28)19-11-24(35-16(5)30)25(36-22(19)10-18)17-6-7-20(32-13(2)27)23(8-17)34-15(4)29/h6-10,24-25H,11H2,1-5H3/t24-,25-/m1/s1

InChI Key

BKYWAYNSDFXIPL-JWQCQUIFSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Berchemia racemosa	LOTUS Database	35616633
Cryptomeria japonica	LOTUS Database	35616633
Prunus ssiori	LOTUS Database	35616633
Rhizophora stylosa	LOTUS Database	35616633
Trichilia catigua	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-Tiol.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Catechins

Alternative Parents

Substituents

Catechin
Pentacarboxylic acid or derivatives
Chromane
1-benzopyran
Phenol ester
Benzopyran
Phenoxy compound
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Carboxylic acid derivative
Organic oxygen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4475983

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5317058

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Epicatechin pentaacetate (NP0139802)

MOL for NP0139802 (Epicatechin pentaacetate)

3D MOL for NP0139802 (Epicatechin pentaacetate)

3D SDF for NP0139802 (Epicatechin pentaacetate)

3D-SDF for NP0139802 (Epicatechin pentaacetate)

PDB for NP0139802 (Epicatechin pentaacetate)

3D PDB for NP0139802 (Epicatechin pentaacetate)

SMILES for NP0139802 (Epicatechin pentaacetate)

INCHI for NP0139802 (Epicatechin pentaacetate)

Structure for NP0139802 (Epicatechin pentaacetate)

3D Structure for NP0139802 (Epicatechin pentaacetate)