NP-MRD: Showing NP-Card for (1r,2s,20r,22s,23r,32r,34r,36s)-7,8,9,12,13,14,28,29,30,34,36-undecahydroxy-4,17,25,33,37-pentaoxo-3,18,21,24,38-pentaoxaheptacyclo[18.18.0.0²,²³.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁶]octatriaconta-5(10),6,8,11,13,15,26,28,30-nonaen-22-yl 3,4,5-trihydroxybenzoate (NP0328555)

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Record Information

Version

2.0

Created at

2022-09-12 12:08:00 UTC

Updated at

2022-09-12 12:08:00 UTC

NP-MRD ID

NP0328555

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,20r,22s,23r,32r,34r,36s)-7,8,9,12,13,14,28,29,30,34,36-undecahydroxy-4,17,25,33,37-pentaoxo-3,18,21,24,38-pentaoxaheptacyclo[18.18.0.0²,²³.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁶]octatriaconta-5(10),6,8,11,13,15,26,28,30-nonaen-22-yl 3,4,5-trihydroxybenzoate

Description

(1R,2S,20R,22S,23R,32R,34R,36S)-7,8,9,12,13,14,28,29,30,34,36-undecahydroxy-4,17,25,33,37-pentaoxo-3,18,21,24,38-pentaoxaheptacyclo[18.18.0.0²,²³.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁶]Octatriaconta-5,7,9,11,13,15,26,28,30-nonaen-22-yl 3,4,5-trihydroxybenzoate 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. (1r,2s,20r,22s,23r,32r,34r,36s)-7,8,9,12,13,14,28,29,30,34,36-undecahydroxy-4,17,25,33,37-pentaoxo-3,18,21,24,38-pentaoxaheptacyclo[18.18.0.0²,²³.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁶]octatriaconta-5(10),6,8,11,13,15,26,28,30-nonaen-22-yl 3,4,5-trihydroxybenzoate is found in Pelargonium reniforme. Based on a literature review very few articles have been published on (1R,2S,20R,22S,23R,32R,34R,36S)-7,8,9,12,13,14,28,29,30,34,36-undecahydroxy-4,17,25,33,37-pentaoxo-3,18,21,24,38-pentaoxaheptacyclo[18.18.0.0²,²³.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁶]Octatriaconta-5,7,9,11,13,15,26,28,30-nonaen-22-yl 3,4,5-trihydroxybenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122214082D          

 66 73  0  0  1  0            999 V2000
    6.0594    7.7980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5261    7.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1702    6.3734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6368    5.6930    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4593    5.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9259    5.0766    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7485    5.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8850    4.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5292    3.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7066    3.5355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2093    3.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0318    3.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6150    2.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4375    2.4831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2591    1.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7257    0.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3201    1.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0807    0.8666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8534    2.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1474    2.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6808    2.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0367    3.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8592    3.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2151    4.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3258    3.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1484    3.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9699    2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4366    1.6109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8583    2.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5024    2.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6117    3.6018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7475    4.2684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2809    4.9488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4897    4.7152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4673    3.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3435    3.7120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8742    3.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0722    3.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5037    2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7017    2.9986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7373    2.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1688    1.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5393    1.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7729    1.0294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1855    2.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8321    2.4453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1655    2.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4401    2.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2740    3.3989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6761    3.9674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0853    3.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783    2.8231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9754    2.1691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2803    2.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8487    3.2277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5701    4.3323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3486    7.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7045    7.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5270    7.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8829    8.7341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9936    7.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8161    7.3734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6377    6.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1043    5.8849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8152    6.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  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  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  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
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
  4 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
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 39 40  1  0  0  0  0
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 43 44  1  0  0  0  0
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 37 45  1  0  0  0  0
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 46 47  1  6  0  0  0
 47 48  2  0  0  0  0
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 49 50  1  6  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 46 52  1  0  0  0  0
 52 53  1  6  0  0  0
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 57 56  1  1  0  0  0
 32 57  1  0  0  0  0
  6 57  1  0  0  0  0
  2 58  1  0  0  0  0
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 59 60  1  0  0  0  0
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 60 62  2  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  2  0  0  0  0
 58 66  1  0  0  0  0
M  END

     RDKit          3D

 96103  0  0  0  0  0  0  0  0999 V2000
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    3.4834    0.0302   -2.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3728    0.1355   -3.4343 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4098   -1.7612   -2.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1598   -4.8403   -0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7729   -5.6225    1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4397   -5.3665   -0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6103   -4.6167   -1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2403    4.3033    0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
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 49 51  1  0
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 34 33  1  0
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 57  6  1  0
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 53 90  1  0
 46 85  1  1
 44 84  1  0
 42 83  1  0
 40 82  1  0
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  4 67  1  1
 59 92  1  0
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 32 79  1  6
 57 91  1  1
M  END


  Mrv1652309122214082D          

 66 73  0  0  1  0            999 V2000
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    7.4593    5.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7485    5.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8850    4.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1484    3.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4401    2.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2740    3.3989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6761    3.9674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0853    3.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783    2.8231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9754    2.1691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2803    2.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5270    7.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
  4 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
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 37 45  1  0  0  0  0
 45 46  1  0  0  0  0
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 51 52  1  0  0  0  0
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 57 56  1  1  0  0  0
 32 57  1  0  0  0  0
  6 57  1  0  0  0  0
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 60 62  2  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  2  0  0  0  0
 58 66  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0328555

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1C[C@]2(O)[C@H](C1=O)C1=C(O)C(O)=C(O)C=C1C(=O)O[C@H]1[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]1[C@@H]3OC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H30O26/c41-12-1-8(2-13(42)23(12)47)34(55)66-38-33-32-31(65-39(59)40(60)6-17(46)24(48)22(40)21-11(37(58)64-33)5-16(45)27(51)30(21)54)18(62-38)7-61-35(56)9-3-14(43)25(49)28(52)19(9)20-10(36(57)63-32)4-15(44)26(50)29(20)53/h1-5,17-18,22,31-33,38,41-47,49-54,60H,6-7H2/t17-,18-,22+,31-,32+,33-,38+,40+/m1/s1

> <INCHI_KEY>
XCUHVJOOUUWHHO-BQTJSGSXSA-N

> <FORMULA>
C40H30O26

> <MOLECULAR_WEIGHT>
926.654

> <EXACT_MASS>
926.102531086

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
81.09208207152534

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,20R,22S,23R,32R,34R,36S)-7,8,9,12,13,14,28,29,30,34,36-undecahydroxy-4,17,25,33,37-pentaoxo-3,18,21,24,38-pentaoxaheptacyclo[18.18.0.0^{2,23}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,36}]octatriaconta-5(10),6,8,11,13,15,26,28,30-nonaen-22-yl 3,4,5-trihydroxybenzoate

> <JCHEM_LOGP>
1.4229564856666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.456601727664965

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.0066634287937655

> <JCHEM_PKA_STRONGEST_BASIC>
-6.116959515366902

> <JCHEM_POLAR_SURFACE_AREA>
441.0200000000001

> <JCHEM_REFRACTIVITY>
205.91460000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,20R,22S,23R,32R,34R,36S)-7,8,9,12,13,14,28,29,30,34,36-undecahydroxy-4,17,25,33,37-pentaoxo-3,18,21,24,38-pentaoxaheptacyclo[18.18.0.0^{2,23}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,36}]octatriaconta-5(10),6,8,11,13,15,26,28,30-nonaen-22-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  O   UNK     0      11.311  14.556   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      12.182  13.286   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      11.518  11.897   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      12.389  10.627   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      13.924  10.746   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      14.795   9.476   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.330   9.596   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      16.585   8.108   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      15.921   6.719   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      14.386   6.600   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      17.191   6.283   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.726   6.402   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.815   4.516   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      21.350   4.635   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      19.150   3.126   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      20.021   1.856   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      17.397   3.623   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      16.951   1.618   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      16.526   4.893   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.209   4.158   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.337   5.428   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.002   6.817   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.537   6.936   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      17.202   8.326   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      17.408   5.666   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      18.944   5.786   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      16.744   4.277   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      17.615   3.007   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      12.802   5.308   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      12.138   3.919   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      12.342   6.723   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      12.595   7.968   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.724   9.238   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.247   8.802   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      10.206   7.262   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      11.737   7.014   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.099   5.992   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.601   6.353   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.540   5.237   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.043   5.597   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.976   3.760   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.915   2.643   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       8.473   3.399   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       8.909   1.922   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       9.680   4.104   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.887   4.564   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.642   4.818   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       8.288   4.085   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       9.845   6.345   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       8.729   7.406   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      11.359   6.624   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.093   5.270   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      11.154   4.049   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      13.590   4.909   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      14.026   3.432   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      14.651   6.025   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      14.131   8.087   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      13.717  13.406   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      14.382  14.795   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      15.917  14.914   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      16.581  16.304   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      16.788  13.644   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      18.323  13.764   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      16.124  12.255   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      16.995  10.985   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      14.588  12.136   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   58                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   33                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   57                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   11   20                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   22   29                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   20   28                                                  
CONECT   28   27                                                            
CONECT   29   21   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   57                                                  
CONECT   33   32    4   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   45                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   37   46                                                  
CONECT   46   45   47   52                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   46   53   54                                             
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   32    6                                                  
CONECT   58    2   59   66                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   58                                                       
MASTER        0    0    0    0    0    0    0    0   66    0  146    0
END

View in JSmol

Synonyms

Value	Source
(1R,2S,20R,22S,23R,32R,34R,36S)-7,8,9,12,13,14,28,29,30,34,36-Undecahydroxy-4,17,25,33,37-pentaoxo-3,18,21,24,38-pentaoxaheptacyclo[18.18.0.0,.0,.0,.0,.0,]octatriaconta-5,7,9,11,13,15,26,28,30-nonaen-22-yl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₄₀H₃₀O₂₆

Average Mass

926.6540 Da

Monoisotopic Mass

926.10253 Da

IUPAC Name

(1R,2S,20R,22S,23R,32R,34R,36S)-7,8,9,12,13,14,28,29,30,34,36-undecahydroxy-4,17,25,33,37-pentaoxo-3,18,21,24,38-pentaoxaheptacyclo[18.18.0.0^{2,23}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,36}]octatriaconta-5(10),6,8,11,13,15,26,28,30-nonaen-22-yl 3,4,5-trihydroxybenzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

O[C@@H]1C[C@]2(O)[C@H](C1=O)C1=C(O)C(O)=C(O)C=C1C(=O)O[C@H]1[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]1[C@@H]3OC2=O

InChI Identifier

InChI=1S/C40H30O26/c41-12-1-8(2-13(42)23(12)47)34(55)66-38-33-32-31(65-39(59)40(60)6-17(46)24(48)22(40)21-11(37(58)64-33)5-16(45)27(51)30(21)54)18(62-38)7-61-35(56)9-3-14(43)25(49)28(52)19(9)20-10(36(57)63-32)4-15(44)26(50)29(20)53/h1-5,17-18,22,31-33,38,41-47,49-54,60H,6-7H2/t17-,18-,22+,31-,32+,33-,38+,40+/m1/s1

InChI Key

XCUHVJOOUUWHHO-BQTJSGSXSA-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
Pelargonium reniforme	LOTUS Database	35616633

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
Pentacarboxylic acid or derivatives
Macrolide
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzoate ester
Pyrogallol derivative
Benzenetriol
Benzoic acid or derivatives
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Monosaccharide
Monocyclic benzene moiety
Oxane
Benzenoid
Tertiary alcohol
Cyclic alcohol
Lactone
Ketone
Carboxylic acid ester
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organic oxide
Organooxygen compound
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	1.42	ChemAxon
pKa (Strongest Acidic)	6.01	ChemAxon
pKa (Strongest Basic)	-6.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	441.02 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	205.91 m³·mol⁻¹	ChemAxon
Polarizability	81.09 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

162969301

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

MOL for NP0328555 ((1r,2s,20r,22s,23r,32r,34r,36s)-7,8,9,12,13,14,28,29,30,34,36-undecahydroxy-4,17,25,33,37-pentaoxo-3,18,21,24,38-pentaoxaheptacyclo[18.18.0.0²,²³.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁶]octatriaconta-5(10),6,8,11,13,15,26,28,30-nonaen-22-yl 3,4,5-trihydroxybenzoate)

3D MOL for NP0328555 ((1r,2s,20r,22s,23r,32r,34r,36s)-7,8,9,12,13,14,28,29,30,34,36-undecahydroxy-4,17,25,33,37-pentaoxo-3,18,21,24,38-pentaoxaheptacyclo[18.18.0.0²,²³.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁶]octatriaconta-5(10),6,8,11,13,15,26,28,30-nonaen-22-yl 3,4,5-trihydroxybenzoate)

3D SDF for NP0328555 ((1r,2s,20r,22s,23r,32r,34r,36s)-7,8,9,12,13,14,28,29,30,34,36-undecahydroxy-4,17,25,33,37-pentaoxo-3,18,21,24,38-pentaoxaheptacyclo[18.18.0.0²,²³.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁶]octatriaconta-5(10),6,8,11,13,15,26,28,30-nonaen-22-yl 3,4,5-trihydroxybenzoate)

3D-SDF for NP0328555 ((1r,2s,20r,22s,23r,32r,34r,36s)-7,8,9,12,13,14,28,29,30,34,36-undecahydroxy-4,17,25,33,37-pentaoxo-3,18,21,24,38-pentaoxaheptacyclo[18.18.0.0²,²³.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁶]octatriaconta-5(10),6,8,11,13,15,26,28,30-nonaen-22-yl 3,4,5-trihydroxybenzoate)

PDB for NP0328555 ((1r,2s,20r,22s,23r,32r,34r,36s)-7,8,9,12,13,14,28,29,30,34,36-undecahydroxy-4,17,25,33,37-pentaoxo-3,18,21,24,38-pentaoxaheptacyclo[18.18.0.0²,²³.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁶]octatriaconta-5(10),6,8,11,13,15,26,28,30-nonaen-22-yl 3,4,5-trihydroxybenzoate)

3D PDB for NP0328555 ((1r,2s,20r,22s,23r,32r,34r,36s)-7,8,9,12,13,14,28,29,30,34,36-undecahydroxy-4,17,25,33,37-pentaoxo-3,18,21,24,38-pentaoxaheptacyclo[18.18.0.0²,²³.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁶]octatriaconta-5(10),6,8,11,13,15,26,28,30-nonaen-22-yl 3,4,5-trihydroxybenzoate)

SMILES for NP0328555 ((1r,2s,20r,22s,23r,32r,34r,36s)-7,8,9,12,13,14,28,29,30,34,36-undecahydroxy-4,17,25,33,37-pentaoxo-3,18,21,24,38-pentaoxaheptacyclo[18.18.0.0²,²³.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁶]octatriaconta-5(10),6,8,11,13,15,26,28,30-nonaen-22-yl 3,4,5-trihydroxybenzoate)

INCHI for NP0328555 ((1r,2s,20r,22s,23r,32r,34r,36s)-7,8,9,12,13,14,28,29,30,34,36-undecahydroxy-4,17,25,33,37-pentaoxo-3,18,21,24,38-pentaoxaheptacyclo[18.18.0.0²,²³.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁶]octatriaconta-5(10),6,8,11,13,15,26,28,30-nonaen-22-yl 3,4,5-trihydroxybenzoate)