NP-MRD: Showing NP-Card for (+)-catechin-3-O-beta-D-gluco(6-cinnamoyl)-pyranoside (NP0026965)

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Record Information

Version

2.0

Created at

2021-06-19 18:43:03 UTC

Updated at

2021-06-29 23:52:49 UTC

NP-MRD ID

NP0026965

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-catechin-3-O-beta-D-gluco(6-cinnamoyl)-pyranoside

Provided By

JEOL Database JEOL Logo

Description

(+)-catechin-3-O-beta-D-gluco(6-cinnamoyl)-pyranoside is found in Inga umbellifera (Fabaceae). (+)-catechin-3-O-beta-D-gluco(6-cinnamoyl)-pyranoside was first documented in 2004 (Lokvam, J., et al.). Based on a literature review very few articles have been published on (+)-Catechin-3-O-beta-D-gluco(6-cinnamoyl)-pyranoside.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120433D          

 72 76  0  0  0  0            999 V2000
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M  END

     RDKit          3D

 72 76  0  0  0  0  0  0  0  0999 V2000
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 12 50  1  0
 12 51  1  0
 40 70  1  0
 39 69  1  6
 36 66  1  0
 31 63  1  0
 30 62  1  0
 22 58  1  0
 25 60  1  0
 18 55  1  0
 18 56  1  0
 17 54  1  6
 28 61  1  1
 24 59  1  0
 21 57  1  0
 33 64  1  0
 35 65  1  0
  3 43  1  0
  4 44  1  0
  6 45  1  0
  7 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
M  END


  Mrv1652306192120433D          

 72 76  0  0  0  0            999 V2000
    2.0468   -2.6802    0.3075 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5945   -1.7501   -0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519   -1.4932   -1.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7630   -0.3985   -2.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4521   -0.1516   -3.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4269    0.4290   -4.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1528    0.7040   -5.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8978    0.4120   -6.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9145   -0.1499   -5.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1883   -0.4252   -4.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.8339    0.2682 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5957   -0.8609    1.7042 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6968    0.2212    2.3179 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3292   -0.1454    2.0866 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4074    0.8586    2.4958 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9392    0.4426    2.2255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1180    0.0675    0.8485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1375   -1.4575    0.7625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4542   -1.8902   -0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0516   -3.1304   -1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2687   -4.0003   -0.4411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280   -3.5438   -2.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1943   -2.6962   -3.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5671   -3.0465   -4.4763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958   -1.4550   -2.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2382   -1.0577   -1.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6755    0.1857   -1.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4657    0.5672    0.2960 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5374    2.0875    0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9667    2.9040   -0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0024    4.2982   -0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6016    4.8779    0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6643    6.2340    0.7589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1608    4.0800    1.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7373    4.6562    2.6848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1384    2.6964    1.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196    1.1029    4.0111 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3176    2.1866    4.4416 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662    1.4362    4.3756 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1201    1.5081    5.8020 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9362    0.3866    3.8218 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2767    0.8025    4.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7698   -2.2664   -2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3575    0.3664   -1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4127    0.6641   -4.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196    1.1463   -6.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6844    0.6261   -7.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0693   -0.3713   -6.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3965   -0.8458   -3.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6515   -0.6512    1.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.8522    2.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8982    1.1624    1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5855    1.7906    1.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072    0.4664    0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1828   -1.8544    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8939   -1.8674    1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4212   -3.5026    0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1046   -4.5153   -2.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2789   -3.9602   -4.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1950   -0.8008   -3.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2998    0.1566    0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4943    2.4517   -1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5611    4.9018   -1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2718    6.6506   -0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6457    5.6179    2.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5824    2.0987    2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1899    0.2163    4.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1968    2.0249    4.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2347    2.4325    4.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3711    2.0587    6.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7795   -0.5658    4.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2830    1.0572    5.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  2  0  0  0  0
 26 25  2  0  0  0  0
 26 19  1  0  0  0  0
 13 12  1  0  0  0  0
 29 36  2  0  0  0  0
 26 27  1  0  0  0  0
 19 18  1  0  0  0  0
 18 17  1  0  0  0  0
 17 28  1  0  0  0  0
 28 27  1  0  0  0  0
 36 34  1  0  0  0  0
 23 24  1  0  0  0  0
 41 13  1  0  0  0  0
 20 21  1  0  0  0  0
 28 29  1  0  0  0  0
 34 32  2  0  0  0  0
 32 33  1  0  0  0  0
 41 39  1  0  0  0  0
 34 35  1  0  0  0  0
 17 16  1  0  0  0  0
 32 31  1  0  0  0  0
 12 11  1  0  0  0  0
 39 37  1  0  0  0  0
 11  2  1  0  0  0  0
 31 30  2  0  0  0  0
  2  3  1  0  0  0  0
 30 29  1  0  0  0  0
  2  1  2  0  0  0  0
 23 22  2  0  0  0  0
  3  4  2  0  0  0  0
 37 15  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
 41 42  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
 23 25  1  0  0  0  0
  8  9  1  0  0  0  0
 22 20  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 15 14  1  0  0  0  0
 13 14  1  0  0  0  0
 39 40  1  0  0  0  0
 37 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 53  1  6  0  0  0
 41 71  1  1  0  0  0
 42 72  1  0  0  0  0
 38 68  1  0  0  0  0
 37 67  1  1  0  0  0
 13 52  1  6  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 40 70  1  0  0  0  0
 39 69  1  6  0  0  0
 36 66  1  0  0  0  0
 31 63  1  0  0  0  0
 30 62  1  0  0  0  0
 22 58  1  0  0  0  0
 25 60  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 17 54  1  6  0  0  0
 28 61  1  1  0  0  0
 24 59  1  0  0  0  0
 21 57  1  0  0  0  0
 33 64  1  0  0  0  0
 35 65  1  0  0  0  0
  3 43  1  0  0  0  0
  4 44  1  0  0  0  0
  6 45  1  0  0  0  0
  7 46  1  0  0  0  0
  8 47  1  0  0  0  0
  9 48  1  0  0  0  0
 10 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026965

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C2C(O[C@]([H])(C3=C([H])C(O[H])=C(O[H])C([H])=C3[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C4=C([H])C([H])=C([H])C([H])=C4[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C2([H])[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H30O12/c31-17-11-20(33)18-13-23(29(40-22(18)12-17)16-7-8-19(32)21(34)10-16)41-30-28(38)27(37)26(36)24(42-30)14-39-25(35)9-6-15-4-2-1-3-5-15/h1-12,23-24,26-34,36-38H,13-14H2/b9-6+/t23-,24+,26+,27-,28+,29+,30+/m0/s1

> <INCHI_KEY>
JBJFEZZTGSSGBP-JRCIOFDCSA-N

> <FORMULA>
C30H30O12

> <MOLECULAR_WEIGHT>
582.558

> <EXACT_MASS>
582.173726406

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
57.85061662547253

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6R)-6-{[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-phenylprop-2-enoate

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
3.058162087666666

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.622059786897898

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.003651365805112

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649092501971573

> <JCHEM_POLAR_SURFACE_AREA>
195.6

> <JCHEM_REFRACTIVITY>
145.9807

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6R)-6-{[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 72 76  0  0  0  0  0  0  0  0999 V2000
    2.0468   -2.6802    0.3075 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5945   -1.7501   -0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519   -1.4932   -1.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7630   -0.3985   -2.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4521   -0.1516   -3.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4269    0.4290   -4.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1528    0.7040   -5.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8978    0.4120   -6.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9145   -0.1499   -5.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1883   -0.4252   -4.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.8339    0.2682 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5957   -0.8609    1.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6968    0.2212    2.3179 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3292   -0.1454    2.0866 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4074    0.8586    2.4958 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9392    0.4426    2.2255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1180    0.0675    0.8485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1375   -1.4575    0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4542   -1.8902   -0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0516   -3.1304   -1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2687   -4.0003   -0.4411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280   -3.5438   -2.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1943   -2.6962   -3.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5671   -3.0465   -4.4763 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5374    2.0875    0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9667    2.9040   -0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0024    4.2982   -0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6643    6.2340    0.7589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1608    4.0800    1.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1384    2.6964    1.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196    1.1029    4.0111 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3176    2.1866    4.4416 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662    1.4362    4.3756 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1201    1.5081    5.8020 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9362    0.3866    3.8218 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2767    0.8025    4.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7698   -2.2664   -2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3575    0.3664   -1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4127    0.6641   -4.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196    1.1463   -6.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6844    0.6261   -7.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0693   -0.3713   -6.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3965   -0.8458   -3.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6515   -0.6512    1.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.8522    2.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8982    1.1624    1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5855    1.7906    1.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072    0.4664    0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1828   -1.8544    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8939   -1.8674    1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4212   -3.5026    0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1046   -4.5153   -2.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2789   -3.9602   -4.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1950   -0.8008   -3.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2998    0.1566    0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4943    2.4517   -1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2718    6.6506   -0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6457    5.6179    2.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5824    2.0987    2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1899    0.2163    4.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1968    2.0249    4.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2347    2.4325    4.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7795   -0.5658    4.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2830    1.0572    5.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  2  0
 26 25  2  0
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 13 12  1  0
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 10 49  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  O   UNK     0       2.047  -2.680   0.308  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.595  -1.750  -0.270  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.352  -1.493  -1.704  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.763  -0.399  -2.362  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.452  -0.152  -3.776  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.427   0.429  -4.597  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.153   0.704  -5.939  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.898   0.412  -6.470  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.915  -0.150  -5.659  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.188  -0.425  -4.317  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.431  -0.834   0.268  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.596  -0.861   1.704  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.697   0.221   2.318  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.329  -0.145   2.087  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.407   0.859   2.496  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.939   0.443   2.225  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.118   0.068   0.849  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.137  -1.458   0.763  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.454  -1.890  -0.635  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.052  -3.130  -1.147  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.269  -4.000  -0.441  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.428  -3.544  -2.423  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.194  -2.696  -3.212  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.567  -3.046  -4.476  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.596  -1.455  -2.736  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.238  -1.058  -1.446  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.676   0.186  -1.075  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.466   0.567   0.296  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.537   2.087   0.376  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.967   2.904  -0.620  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.002   4.298  -0.515  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.602   4.878   0.596  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.664   6.234   0.759  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.161   4.080   1.589  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.737   4.656   2.685  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.138   2.696   1.489  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.520   1.103   4.011  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.318   2.187   4.442  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.966   1.436   4.376  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.120   1.508   5.802  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.936   0.387   3.822  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.277   0.803   4.086  0.00  0.00           O+0
HETATM   43  H   UNK     0       1.770  -2.266  -2.195  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.357   0.366  -1.869  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.413   0.664  -4.202  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.920   1.146  -6.570  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.684   0.626  -7.514  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.069  -0.371  -6.066  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.397  -0.846  -3.702  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.652  -0.651   1.902  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.366  -1.852   2.111  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.898   1.162   1.788  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.586   1.791   1.943  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.307   0.466   0.220  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.183  -1.854   1.108  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.894  -1.867   1.445  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.421  -3.503   0.049  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.105  -4.515  -2.783  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.279  -3.960  -4.641  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.195  -0.801  -3.363  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.300   0.157   0.882  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.494   2.452  -1.491  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.561   4.902  -1.301  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.272   6.651  -0.028  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.646   5.618   2.531  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.582   2.099   2.281  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.190   0.216   4.567  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.197   2.025   4.043  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.235   2.433   4.002  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.371   2.059   6.111  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.780  -0.566   4.343  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.283   1.057   5.032  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2   11    3    1                                                  
CONECT    3    2    4   43                                                  
CONECT    4    3    5   44                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7   45                                                  
CONECT    7    6    8   46                                                  
CONECT    8    7    9   47                                                  
CONECT    9    8   10   48                                                  
CONECT   10    9    5   49                                                  
CONECT   11   12    2                                                       
CONECT   12   13   11   50   51                                             
CONECT   13   12   41   14   52                                             
CONECT   14   15   13                                                       
CONECT   15   37   14   16   53                                             
CONECT   16   17   15                                                       
CONECT   17   18   28   16   54                                             
CONECT   18   19   17   55   56                                             
CONECT   19   20   26   18                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   57                                                       
CONECT   22   23   20   58                                                  
CONECT   23   24   22   25                                                  
CONECT   24   23   59                                                       
CONECT   25   26   23   60                                                  
CONECT   26   25   19   27                                                  
CONECT   27   26   28                                                       
CONECT   28   17   27   29   61                                             
CONECT   29   36   28   30                                                  
CONECT   30   31   29   62                                                  
CONECT   31   32   30   63                                                  
CONECT   32   34   33   31                                                  
CONECT   33   32   64                                                       
CONECT   34   36   32   35                                                  
CONECT   35   34   65                                                       
CONECT   36   29   34   66                                                  
CONECT   37   39   15   38   67                                             
CONECT   38   37   68                                                       
CONECT   39   41   37   40   69                                             
CONECT   40   39   70                                                       
CONECT   41   13   39   42   71                                             
CONECT   42   41   72                                                       
CONECT   43    3                                                            
CONECT   44    4                                                            
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   12                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   15                                                            
CONECT   54   17                                                            
CONECT   55   18                                                            
CONECT   56   18                                                            
CONECT   57   21                                                            
CONECT   58   22                                                            
CONECT   59   24                                                            
CONECT   60   25                                                            
CONECT   61   28                                                            
CONECT   62   30                                                            
CONECT   63   31                                                            
CONECT   64   33                                                            
CONECT   65   35                                                            
CONECT   66   36                                                            
CONECT   67   37                                                            
CONECT   68   38                                                            
CONECT   69   39                                                            
CONECT   70   40                                                            
CONECT   71   41                                                            
CONECT   72   42                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  152    0
END

RDKit          3D

72 76  0  0  0  0  0  0  0  0999 V2000
    2.0468   -2.6802    0.3075 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4269    0.4290   -4.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1528    0.7040   -5.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8978    0.4120   -6.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9145   -0.1499   -5.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4311   -0.8339    0.2682 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5957   -0.8609    1.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6968    0.2212    2.3179 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3292   -0.1454    2.0866 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4074    0.8586    2.4958 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.6643    6.2340    0.7589 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1384    2.6964    1.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196    1.1029    4.0111 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3176    2.1866    4.4416 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662    1.4362    4.3756 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1201    1.5081    5.8020 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9362    0.3866    3.8218 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2767    0.8025    4.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7698   -2.2664   -2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3575    0.3664   -1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4127    0.6641   -4.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196    1.1463   -6.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8982    1.1624    1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4212   -3.5026    0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1046   -4.5153   -2.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2789   -3.9602   -4.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6457    5.6179    2.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5824    2.0987    2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1899    0.2163    4.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1968    2.0249    4.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2347    2.4325    4.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3711    2.0587    6.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7795   -0.5658    4.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2830    1.0572    5.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  2  0
 26 25  2  0
 26 19  1  0
 13 12  1  0
 29 36  2  0
 26 27  1  0
 19 18  1  0
 18 17  1  0
 17 28  1  0
 28 27  1  0
 36 34  1  0
 23 24  1  0
 41 13  1  0
 20 21  1  0
 28 29  1  0
 34 32  2  0
 32 33  1  0
 41 39  1  0
 34 35  1  0
 17 16  1  0
 32 31  1  0
 12 11  1  0
 39 37  1  0
 11  2  1  0
 31 30  2  0
  2  3  1  0
 30 29  1  0
  2  1  2  0
 23 22  2  0
  3  4  2  0
 37 15  1  0
  4  5  1  0
  5  6  2  0
 41 42  1  0
  6  7  1  0
  7  8  2  0
 23 25  1  0
  8  9  1  0
 22 20  1  0
  9 10  2  0
 10  5  1  0
 15 14  1  0
 13 14  1  0
 39 40  1  0
 37 38  1  0
 15 16  1  0
 15 53  1  6
 41 71  1  1
 42 72  1  0
 38 68  1  0
 37 67  1  1
 13 52  1  6
 12 50  1  0
 12 51  1  0
 40 70  1  0
 39 69  1  6
 36 66  1  0
 31 63  1  0
 30 62  1  0
 22 58  1  0
 25 60  1  0
 18 55  1  0
 18 56  1  0
 17 54  1  6
 28 61  1  1
 24 59  1  0
 21 57  1  0
 33 64  1  0
 35 65  1  0
  3 43  1  0
  4 44  1  0
  6 45  1  0
  7 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
M  END

View in JSmol

Synonyms

Value	Source
(+)-Catechin-3-O-b-D-gluco(6-cinnamoyl)-pyranoside	Generator
(+)-Catechin-3-O-β-D-gluco(6-cinnamoyl)-pyranoside	Generator

Chemical Formula

C₃₀H₃₀O₁₂

Average Mass

582.5580 Da

Monoisotopic Mass

582.17373 Da

IUPAC Name

[(2R,3S,4S,5R,6R)-6-{[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-phenylprop-2-enoate

Traditional Name

[(2R,3S,4S,5R,6R)-6-{[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-phenylprop-2-enoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(O[H])=C2C(O[C@]([H])(C3=C([H])C(O[H])=C(O[H])C([H])=C3[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C4=C([H])C([H])=C([H])C([H])=C4[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C2([H])[H])=C1[H]

InChI Identifier

InChI=1S/C30H30O12/c31-17-11-20(33)18-13-23(29(40-22(18)12-17)16-7-8-19(32)21(34)10-16)41-30-28(38)27(37)26(36)24(42-30)14-39-25(35)9-6-15-4-2-1-3-5-15/h1-12,23-24,26-34,36-38H,13-14H2/b9-6+/t23-,24+,26+,27-,28+,29+,30+/m0/s1

InChI Key

JBJFEZZTGSSGBP-JRCIOFDCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Inga umbellifera	JEOL database	Lokvam, J., et al, Phytochemistry 65, 351 (2004)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
Catechin
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Flavan-3-ol
Flavan
Cinnamic acid or derivatives
Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
1-benzopyran
Benzopyran
Chromane
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Alkyl aryl ether
Phenol
Benzenoid
Monosaccharide
Monocyclic benzene moiety
Fatty acyl
Oxane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Secondary alcohol
Oxacycle
Acetal
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Ether
Organic oxygen compound
Organooxygen compound
Organic oxide
Carbonyl group
Alcohol
Hydrocarbon derivative
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
logP	2.38	ALOGPS
logP	3.06	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	9	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	195.6 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	145.98 m³·mol⁻¹	ChemAxon
Polarizability	57.85 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

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

10208963

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21589943

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lokvam, J., et al. (2004). Lokvam, J., et al, Phytochemistry 65, 351 (2004). Phytochem..

Showing NP-Card for (+)-catechin-3-O-beta-D-gluco(6-cinnamoyl)-pyranoside (NP0026965)

MOL for NP0026965 ((+)-catechin-3-O-beta-D-gluco(6-cinnamoyl)-pyranoside)

3D MOL for NP0026965 ((+)-catechin-3-O-beta-D-gluco(6-cinnamoyl)-pyranoside)

3D SDF for NP0026965 ((+)-catechin-3-O-beta-D-gluco(6-cinnamoyl)-pyranoside)

3D-SDF for NP0026965 ((+)-catechin-3-O-beta-D-gluco(6-cinnamoyl)-pyranoside)

PDB for NP0026965 ((+)-catechin-3-O-beta-D-gluco(6-cinnamoyl)-pyranoside)

3D PDB for NP0026965 ((+)-catechin-3-O-beta-D-gluco(6-cinnamoyl)-pyranoside)

SMILES for NP0026965 ((+)-catechin-3-O-beta-D-gluco(6-cinnamoyl)-pyranoside)

INCHI for NP0026965 ((+)-catechin-3-O-beta-D-gluco(6-cinnamoyl)-pyranoside)

Structure for NP0026965 ((+)-catechin-3-O-beta-D-gluco(6-cinnamoyl)-pyranoside)

3D Structure for NP0026965 ((+)-catechin-3-O-beta-D-gluco(6-cinnamoyl)-pyranoside)