NP-MRD: Showing NP-Card for Mallotinic acid (NP0074163)

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Record Information

Version

2.0

Created at

2022-04-28 19:20:02 UTC

Updated at

2022-04-28 19:20:02 UTC

NP-MRD ID

NP0074163

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Mallotinic acid

Description

2-{[(1S,19S,21S,22R,23S)-7,8,11,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]Tricosa-4,6,8,10,12,14-hexaen-6-yl]oxy}-3,4,5-trihydroxybenzoic acid belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Mallotinic acid is found in Cunonia macrophylla. Based on a literature review very few articles have been published on 2-{[(1S,19S,21S,22R,23S)-7,8,11,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]Tricosa-4,6,8,10,12,14-hexaen-6-yl]oxy}-3,4,5-trihydroxybenzoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282221202D          

 57 62  0  0  1  0            999 V2000
    4.1294    2.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893    1.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492    1.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193    0.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    0.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690    1.0264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2391    1.8059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6990    2.4296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9690    3.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0690    3.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394    4.1544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193    2.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792    3.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492    4.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593    4.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994    3.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2096    3.8327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294    5.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    4.7682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792    5.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391    6.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    6.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193    7.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593    6.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893    5.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3928    5.5166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695    6.6391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893    7.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889    6.6391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589    5.2359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889    2.2736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6188    1.4941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1589    0.8704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913    1.3382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4614    0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0787   -0.0650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2715    0.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5415   -0.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3517   -0.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8918    0.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6217    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8116    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1618    1.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7019   -0.0650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6217   -1.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488    2.8973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028    2.4082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497    3.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8298    1.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2897    0.4027    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  1 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 25 30  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 10 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
  8 36  1  6  0  0  0
 35 37  1  1  0  0  0
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  2 54  1  0  0  0  0
 54 55  1  0  0  0  0
 53 56  1  0  0  0  0
 52 57  1  0  0  0  0
M  END

     RDKit          3D

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    2.3314   -0.6984   -2.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9241   -0.6370   -2.7138 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5866   -3.7853   -2.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
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 50 79  1  0
 52 80  1  0
 54 81  1  0
 56 82  1  0
 57 83  1  0
M  END


  Mrv1652304282221202D          

 57 62  0  0  1  0            999 V2000
    4.1294    2.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893    1.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492    1.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193    0.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    0.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690    1.0264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2391    1.8059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6990    2.4296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9690    3.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0690    3.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394    4.1544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193    2.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792    3.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492    4.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593    4.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994    3.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2096    3.8327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294    5.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    4.7682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792    5.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391    6.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    6.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193    7.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593    6.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893    5.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3928    5.5166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695    6.6391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893    7.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889    6.6391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589    5.2359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889    2.2736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6188    1.4941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1589    0.8704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913    1.3382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4614    0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0787   -0.0650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2715    0.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5415   -0.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3517   -0.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8918    0.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6217    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8116    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1618    1.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7019   -0.0650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6217   -1.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488    2.8973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028    2.4082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497    3.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8298    1.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2897    0.4027    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  1 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 25 30  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 10 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
  8 36  1  6  0  0  0
 35 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
 44 46  1  0  0  0  0
 43 47  1  0  0  0  0
 42 48  1  0  0  0  0
 34 49  1  6  0  0  0
  9 50  1  1  0  0  0
  3 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
  2 54  1  0  0  0  0
 54 55  1  0  0  0  0
 53 56  1  0  0  0  0
 52 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0074163

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1[C@@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(OC4=C(C=C(O)C(O)=C4O)C(O)=O)C(O)=C3O)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)O2

> <INCHI_IDENTIFIER>
InChI=1S/C34H26O23/c35-11-1-7(2-12(36)19(11)39)31(50)57-34-27(47)29-23(43)16(55-34)6-53-32(51)8-3-13(37)20(40)24(44)17(8)18-9(33(52)56-29)5-15(22(42)25(18)45)54-28-10(30(48)49)4-14(38)21(41)26(28)46/h1-5,16,23,27,29,34-47H,6H2,(H,48,49)/t16-,23-,27+,29-,34-/m0/s1

> <INCHI_KEY>
AJIFASHLGBHDDS-FBVZJWFTSA-N

> <FORMULA>
C34H26O23

> <MOLECULAR_WEIGHT>
802.559

> <EXACT_MASS>
802.086487097

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
69.20626310299707

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(1S,19S,21S,22R,23S)-7,8,11,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0^{4,9}.0^{10,15}]tricosa-4(9),5,7,10(15),11,13-hexaen-6-yl]oxy}-3,4,5-trihydroxybenzoic acid

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
1.645991426666666

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.799298345620612

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.446062844495703

> <JCHEM_PKA_STRONGEST_BASIC>
-6.173807506695536

> <JCHEM_POLAR_SURFACE_AREA>
397.6500000000001

> <JCHEM_REFRACTIVITY>
179.75450000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(1S,19S,21S,22R,23S)-7,8,11,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0^{4,9}.0^{10,15}]tricosa-4(9),5,7,10(15),11,13-hexaen-6-yl]oxy}-3,4,5-trihydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       7.708   5.408   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.716   4.244   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.212   2.789   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.700   2.498   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.692   3.662   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       6.196   1.043   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.684   0.752   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.676   1.916   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.180   3.371   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.171   4.535   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.676   5.990   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.729   5.915   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.740   7.755   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.196   5.117   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.188   6.281   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.692   7.737   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.204   8.028   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.212   6.863   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.725   7.154   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       7.708   9.483   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.684   8.901   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.188  10.356   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.180  11.520   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.684  12.975   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.196  13.266   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.204  12.102   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.700  10.647   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.200  10.298   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       8.716  12.393   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.700  14.721   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.667  11.229   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.659  12.393   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.163   9.774   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.659   4.244   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.155   2.789   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.163   1.625   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -0.357   2.498   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.861   1.043   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.147  -0.121   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.373   0.752   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.878  -0.703   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.390  -0.994   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.398   0.170   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.894   1.625   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.382   1.916   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -5.902   2.789   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -6.910  -0.121   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -4.894  -2.450   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       0.651   5.408   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       5.232   4.495   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       9.220   1.625   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.733   1.916   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      11.237   3.371   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      10.229   4.535   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      10.733   5.990   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      12.749   3.662   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      11.741   0.752   0.000  0.00  0.00           O+0
CONECT    1    2   14   18                                                  
CONECT    2    1    3   54                                                  
CONECT    3    2    4   51                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   36                                                  
CONECT    9    8   10   50                                                  
CONECT   10    9   11   34                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    1   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17    1   19                                                  
CONECT   19   18                                                            
CONECT   20   17                                                            
CONECT   21   16   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24   31                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26   22   28                                                  
CONECT   28   27                                                            
CONECT   29   26                                                            
CONECT   30   25                                                            
CONECT   31   23   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   10   35   49                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35    8                                                       
CONECT   37   35   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   48                                                  
CONECT   43   42   44   47                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44   40                                                       
CONECT   46   44                                                            
CONECT   47   43                                                            
CONECT   48   42                                                            
CONECT   49   34                                                            
CONECT   50    9                                                            
CONECT   51    3   52                                                       
CONECT   52   51   53   57                                                  
CONECT   53   52   54   56                                                  
CONECT   54   53    2   55                                                  
CONECT   55   54                                                            
CONECT   56   53                                                            
CONECT   57   52                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  124    0
END

View in JSmol

Synonyms

Value	Source
2-{[(1S,19S,21S,22R,23S)-7,8,11,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0,.0,]tricosa-4,6,8,10,12,14-hexaen-6-yl]oxy}-3,4,5-trihydroxybenzoate	Generator

Chemical Formula

C₃₄H₂₆O₂₃

Average Mass

802.5590 Da

Monoisotopic Mass

802.08649 Da

IUPAC Name

2-{[(1S,19S,21S,22R,23S)-7,8,11,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0^{4,9}.0^{10,15}]tricosa-4(9),5,7,10(15),11,13-hexaen-6-yl]oxy}-3,4,5-trihydroxybenzoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

O[C@H]1[C@@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(OC4=C(C=C(O)C(O)=C4O)C(O)=O)C(O)=C3O)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)O2

InChI Identifier

InChI=1S/C34H26O23/c35-11-1-7(2-12(36)19(11)39)31(50)57-34-27(47)29-23(43)16(55-34)6-53-32(51)8-3-13(37)20(40)24(44)17(8)18-9(33(52)56-29)5-15(22(42)25(18)45)54-28-10(30(48)49)4-14(38)21(41)26(28)46/h1-5,16,23,27,29,34-47H,6H2,(H,48,49)/t16-,23-,27+,29-,34-/m0/s1

InChI Key

AJIFASHLGBHDDS-FBVZJWFTSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Cunonia macrophylla	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Galloyl ester
Tetracarboxylic acid or derivatives
Macrolide
Gallic acid
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Diaryl ether
Hydroxybenzoic acid
Benzoate ester
Pyrogallol derivative
Benzoic acid
Benzoic acid or derivatives
Benzenetriol
Phenoxy compound
Phenol ether
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
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	2.46	ALOGPS
logP	1.65	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.45	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	397.65 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	179.75 m³·mol⁻¹	ChemAxon
Polarizability	69.21 Å³	ChemAxon
Number of Rings	6	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162919718

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Mallotinic acid (NP0074163)

MOL for NP0074163 (Mallotinic acid)

3D MOL for NP0074163 (Mallotinic acid)

3D SDF for NP0074163 (Mallotinic acid)

3D-SDF for NP0074163 (Mallotinic acid)

PDB for NP0074163 (Mallotinic acid)

3D PDB for NP0074163 (Mallotinic acid)

SMILES for NP0074163 (Mallotinic acid)

INCHI for NP0074163 (Mallotinic acid)

Structure for NP0074163 (Mallotinic acid)

3D Structure for NP0074163 (Mallotinic acid)