NP-MRD: Showing NP-Card for 2-({7,8,9,12,13,14,20,28,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26,28,30,32(37),33,35-dodecaen-29-yl}oxy)-3,4,5-trihydroxybenzoic acid (NP0291340)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-09 22:23:35 UTC

Updated at

2022-09-09 22:23:35 UTC

NP-MRD ID

NP0291340

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-({7,8,9,12,13,14,20,28,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26,28,30,32(37),33,35-dodecaen-29-yl}oxy)-3,4,5-trihydroxybenzoic acid

Description

2-({7,8,9,12,13,14,20,28,30,33,34,35-Dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]Nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-29-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. 2-({7,8,9,12,13,14,20,28,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26,28,30,32(37),33,35-dodecaen-29-yl}oxy)-3,4,5-trihydroxybenzoic acid is found in Alnus sieboldiana and Platycarya strobilacea. 2-({7,8,9,12,13,14,20,28,30,33,34,35-Dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]Nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-29-yl}oxy)-3,4,5-trihydroxybenzoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161506022D          

 68 75  0  0  0  0            999 V2000
    4.2219   -2.6940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7107   -3.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5307   -3.2676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0195   -3.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7066   -3.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5315   -3.4628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2323   -3.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8474   -3.3483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5865   -4.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3476   -4.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0039   -4.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7650   -4.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8991   -5.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5553   -6.1429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3164   -5.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4213   -5.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1842   -4.2160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1824   -4.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2872   -3.8696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8386   -5.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5997   -4.8694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7338   -6.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9727   -6.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8679   -7.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1068   -7.4612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5242   -7.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1380   -5.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0332   -6.7797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4817   -5.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9511   -6.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5569   -6.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2179   -7.1469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3748   -7.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9805   -8.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5869   -7.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4047   -8.5071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9811   -7.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1632   -6.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3681   -6.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9329   -6.8184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8183   -5.5025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884   -4.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8684   -4.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5373   -5.5345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9610   -5.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848   -5.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3862   -6.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8751   -7.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439   -7.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0328   -8.4660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240   -7.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3929   -8.6481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2351   -7.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4152   -7.3189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663   -6.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0774   -5.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2575   -5.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9263   -6.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7686   -5.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513   -5.3252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0997   -4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6109   -3.8139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9197   -4.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4085   -5.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2285   -4.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0535   -4.9561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5596   -4.2053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3796   -4.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  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
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
  9 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 30 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
  4 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
 47 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  2  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 63 64  2  0  0  0  0
 56 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 65 67  1  0  0  0  0
 67 68  1  0  0  0  0
  2 68  1  0  0  0  0
 43 68  1  0  0  0  0
M  END

     RDKit          3D

 96103  0  0  0  0  0  0  0  0999 V2000
    3.1771    2.3781    4.7882 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3778    1.4320    4.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3099    0.6734    3.5741 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7121    1.1272    3.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7765    1.8507    4.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0727    1.5344    3.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1550    2.2265    4.3374 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3483    0.5003    2.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6736    0.2178    2.5827 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -0.1767    2.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5122   -1.1863    1.4670 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9457    0.1071    2.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280   -0.5859    2.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5587   -0.8368    0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7199   -2.1364    0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2458   -3.1238    1.1812 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3567   -2.4027   -0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8168   -1.4347   -1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6605   -0.1514   -1.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    0.1205   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8555    1.4259    0.4144 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2578    1.0463   -2.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1304    1.2067   -2.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9570    2.4219   -3.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8308    3.4784   -3.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6275    4.6732   -4.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9740    3.2826   -2.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8748    4.3374   -2.6660 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928    2.1156   -2.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3535    2.0358   -1.3209 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0546    0.2061   -3.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4610    0.3203   -4.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4334   -0.7069   -2.2879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6603   -1.9479   -1.8297 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9040   -2.8998   -2.9480 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3933   -3.2962   -3.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2356   -2.1963   -3.7117 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4682   -1.9724   -3.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5188   -2.2805   -3.8396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5737   -4.0268   -2.4846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341   -3.5909   -2.4876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6990   -4.7452   -2.4143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0771   -2.6633   -1.3422 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1652   -1.7302   -1.4693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2242   -1.6687   -0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3958   -1.9600   -0.9962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1534   -1.3135    0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4561   -2.3739    1.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3697   -2.2918    3.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6892   -3.3973    3.9027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9653   -1.1092    3.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8437   -0.9332    5.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6662   -0.0475    2.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2400    1.1613    3.3838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7530   -0.1094    1.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5672    1.1739    0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7950    1.4266   -0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7841    2.7538   -0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4821    3.7975   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4079    5.0696   -0.9102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2554    3.4916    0.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9566    4.5637    1.2820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3124    2.2359    1.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1262    2.0736    2.3759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9740    0.4528   -1.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0870    0.7414   -2.4516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323   -0.5541   -0.6940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8897   -1.8612   -0.9351 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7272    0.0993    4.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5912    2.6531    4.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0930    1.9990    4.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8721   -0.5236    1.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3631   -1.5448    1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5147   -2.9550    2.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516   -3.4347   -1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0712    1.8090    1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0508    2.5888   -4.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198    4.8154   -4.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7198    4.3444   -2.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0443    2.6984   -1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998   -2.4032   -1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5150   -2.4484   -3.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2226   -3.8453   -4.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8372   -4.0598   -2.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0825   -3.1194   -3.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7911   -5.1038   -1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2627   -3.3623   -0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8262   -3.3368    1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9780   -4.2336    3.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0519   -1.6824    5.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1620    1.2528    4.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1576    2.9703   -1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9556    5.8198   -0.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5589    4.5694    2.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6824    2.7763    2.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5101   -2.2918    0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
 42 41  1  0
 41 40  1  0
 40 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 18  1  0
 18 17  2  0
 17 15  1  0
 15 16  1  0
 15 14  2  0
 14 13  1  0
 13 12  1  0
 12 10  2  0
 10 11  1  0
 10  8  1  0
  8  9  1  0
  8  6  2  0
  6  7  1  0
  6  5  1  0
  5  4  2  0
  4  2  1  0
  2  3  1  0
  2  1  2  0
 14 20  1  0
 20 21  1  0
 20 19  2  0
 19 22  1  0
 22 29  2  0
 29 30  1  0
 29 27  1  0
 27 28  1  0
 27 25  2  0
 25 26  1  0
 25 24  1  0
 24 23  2  0
 23 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 68  1  0
 68 67  1  0
 67 65  1  0
 65 66  2  0
 65 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 59 61  2  0
 61 62  1  0
 61 63  1  0
 63 64  1  0
 63 56  2  0
 56 55  1  0
 55 53  2  0
 53 54  1  0
 53 51  1  0
 51 52  1  0
 51 49  2  0
 49 50  1  0
 49 48  1  0
 48 47  2  0
 47 45  1  0
 45 46  2  0
 45 44  1  0
 44 43  1  0
 43 41  1  0
 34 35  1  0
 43 68  1  0
 19 18  1  0
 23 22  1  0
 56 57  1  0
 47 55  1  0
  4 12  1  0
 42 86  1  0
 41 85  1  6
 35 82  1  6
 36 83  1  0
 36 84  1  0
 17 75  1  0
 16 74  1  0
 11 73  1  0
  9 72  1  0
  7 71  1  0
  5 70  1  0
  3 69  1  0
 21 76  1  0
 30 80  1  0
 28 79  1  0
 26 78  1  0
 24 77  1  0
 34 81  1  1
 68 96  1  1
 58 92  1  0
 60 93  1  0
 62 94  1  0
 64 95  1  0
 54 91  1  0
 52 90  1  0
 50 89  1  0
 48 88  1  0
 43 87  1  1
M  END


  Mrv1533004161506022D          

 68 75  0  0  0  0            999 V2000
    4.2219   -2.6940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7107   -3.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5307   -3.2676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0195   -3.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7066   -3.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5315   -3.4628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2323   -3.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8474   -3.3483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5865   -4.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3476   -4.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0039   -4.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7650   -4.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8991   -5.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5553   -6.1429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3164   -5.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4213   -5.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1842   -4.2160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1824   -4.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2872   -3.8696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8386   -5.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5997   -4.8694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7338   -6.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9727   -6.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8679   -7.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1068   -7.4612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5242   -7.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1380   -5.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0332   -6.7797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4817   -5.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9511   -6.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5569   -6.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2179   -7.1469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3748   -7.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9805   -8.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5869   -7.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4047   -8.5071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9811   -7.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1632   -6.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3681   -6.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9329   -6.8184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8183   -5.5025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884   -4.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8684   -4.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5373   -5.5345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9610   -5.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848   -5.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3862   -6.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8751   -7.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439   -7.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0328   -8.4660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240   -7.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3929   -8.6481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2351   -7.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4152   -7.3189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663   -6.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0774   -5.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2575   -5.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9263   -6.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7686   -5.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513   -5.3252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0997   -4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6109   -3.8139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9197   -4.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4085   -5.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2285   -4.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0535   -4.9561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5596   -4.2053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3796   -4.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  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
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
  9 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 30 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
  4 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
 47 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  2  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 63 64  2  0  0  0  0
 56 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 65 67  1  0  0  0  0
 67 68  1  0  0  0  0
  2 68  1  0  0  0  0
 43 68  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0291340

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1OC2COC(=O)C3=CC(O)=C(OC4=C(O)C(O)=C(O)C=C4C(O)=O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC2C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC12

> <INCHI_IDENTIFIER>
InChI=1S/C41H28O27/c42-12-1-8-18(26(51)22(12)47)19-9(2-13(43)23(48)27(19)52)40(61)68-35-34(67-39(8)60)33-17(64-41(35)62)6-63-37(58)7-4-16(46)32(65-31-11(36(56)57)5-15(45)25(50)30(31)55)29(54)21(7)20-10(38(59)66-33)3-14(44)24(49)28(20)53/h1-5,17,33-35,41-55,62H,6H2,(H,56,57)

> <INCHI_KEY>
YIAIIQIQNCQMBZ-UHFFFAOYSA-N

> <FORMULA>
C41H28O27

> <MOLECULAR_WEIGHT>
952.648

> <EXACT_MASS>
952.081795642

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
84.67416333247235

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({7,8,9,12,13,14,20,28,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-29-yl}oxy)-3,4,5-trihydroxybenzoic acid

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
2.504574856333333

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
5.4190593538274285

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.436250096967498

> <JCHEM_PKA_STRONGEST_BASIC>
-6.093258830145229

> <JCHEM_POLAR_SURFACE_AREA>
464.4100000000001

> <JCHEM_REFRACTIVITY>
214.5974

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({7,8,9,12,13,14,20,28,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-29-yl}oxy)-3,4,5-trihydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  O   UNK     0       7.881  -5.029   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       8.793  -6.269   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      10.324  -6.099   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      11.236  -7.340   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.519  -6.488   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      14.059  -6.464   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      15.367  -7.276   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      16.515  -6.250   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      16.028  -8.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.449  -8.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.674  -9.006   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      20.095  -8.412   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      18.478 -10.534   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      19.703 -11.467   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      21.124 -10.873   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.320  -9.345   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      20.877  -7.870   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      22.740  -8.751   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      22.936  -7.223   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      23.965  -9.684   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      25.386  -9.090   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      23.770 -11.211   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.349 -11.806   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      22.153 -13.333   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      20.733 -13.928   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      23.378 -14.266   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      17.058 -11.128   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      16.862 -12.655   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      15.833 -10.195   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.842 -11.374   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.973 -12.419   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      17.207 -13.341   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      15.633 -13.921   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      16.764 -14.967   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      14.162 -14.378   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      13.822 -15.880   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      13.031 -13.333   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.371 -11.831   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.887 -11.419   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      11.075 -12.728   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      10.861 -10.271   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      10.618  -8.751   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.088  -8.920   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       8.470 -10.331   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       7.394 -10.032   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       5.572  -9.730   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       6.321 -11.912   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.233 -13.152   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.615 -14.563   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       7.528 -15.803   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       5.085 -14.733   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       4.467 -16.143   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       4.172 -13.492   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       2.642 -13.662   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       4.790 -12.081   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       3.878 -10.841   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       2.347 -11.011   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       1.729 -12.421   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       1.435  -9.770   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -0.096  -9.940   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       2.053  -8.360   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       1.140  -7.119   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       3.583  -8.190   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       4.496  -9.430   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       6.027  -9.260   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       7.567  -9.251   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       6.645  -7.850   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       8.175  -7.680   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   68                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   42                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   29                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   27                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   23                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   15   24                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   13   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27    9   30                                                  
CONECT   30   29   31   38                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   30   39                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41    4   43                                                  
CONECT   43   42   44   68                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   55                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   47   56                                                  
CONECT   56   55   57   64                                                  
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64                                                       
CONECT   64   63   56   65                                                  
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68                                                       
CONECT   68   67    2   43                                                  
MASTER        0    0    0    0    0    0    0    0   68    0  150    0
END

View in JSmol

Synonyms

Value	Source
2-({7,8,9,12,13,14,20,28,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0,.0,.0,.0,.0,]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-29-yl}oxy)-3,4,5-trihydroxybenzoate	Generator
2-({7,8,9,12,13,14,20,28,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-29-yl}oxy)-3,4,5-trihydroxybenzoate	Generator

Chemical Formula

C₄₁H₂₈O₂₇

Average Mass

952.6480 Da

Monoisotopic Mass

952.08180 Da

IUPAC Name

2-({7,8,9,12,13,14,20,28,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-29-yl}oxy)-3,4,5-trihydroxybenzoic acid

Traditional Name

2-({7,8,9,12,13,14,20,28,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-29-yl}oxy)-3,4,5-trihydroxybenzoic acid

CAS Registry Number

Not Available

SMILES

OC1OC2COC(=O)C3=CC(O)=C(OC4=C(O)C(O)=C(O)C=C4C(O)=O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC2C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC12

InChI Identifier

InChI=1S/C41H28O27/c42-12-1-8-18(26(51)22(12)47)19-9(2-13(43)23(48)27(19)52)40(61)68-35-34(67-39(8)60)33-17(64-41(35)62)6-63-37(58)7-4-16(46)32(65-31-11(36(56)57)5-15(45)25(50)30(31)55)29(54)21(7)20-10(38(59)66-33)3-14(44)24(49)28(20)53/h1-5,17,33-35,41-55,62H,6H2,(H,56,57)

InChI Key

YIAIIQIQNCQMBZ-UHFFFAOYSA-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
Alnus sieboldiana	LOTUS Database	35616633
Platycarya strobilacea	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
Gallic acid or derivatives
Gallic acid
Diaryl ether
Hydroxybenzoic acid
Benzenetriol
Benzoic acid or derivatives
Benzoic acid
Pyrogallol derivative
Phenoxy compound
Benzoyl
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Oxane
Lactone
Hemiacetal
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Carboxylic acid
Ether
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic oxygen 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	3.06	ALOGPS
logP	2.5	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.44	ChemAxon
pKa (Strongest Basic)	-6.1	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	464.41 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	214.6 m³·mol⁻¹	ChemAxon
Polarizability	84.67 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

14427344

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

MOL for NP0291340 (2-({7,8,9,12,13,14,20,28,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26,28,30,32(37),33,35-dodecaen-29-yl}oxy)-3,4,5-trihydroxybenzoic acid)

3D MOL for NP0291340 (2-({7,8,9,12,13,14,20,28,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26,28,30,32(37),33,35-dodecaen-29-yl}oxy)-3,4,5-trihydroxybenzoic acid)

3D SDF for NP0291340 (2-({7,8,9,12,13,14,20,28,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26,28,30,32(37),33,35-dodecaen-29-yl}oxy)-3,4,5-trihydroxybenzoic acid)

3D-SDF for NP0291340 (2-({7,8,9,12,13,14,20,28,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26,28,30,32(37),33,35-dodecaen-29-yl}oxy)-3,4,5-trihydroxybenzoic acid)

PDB for NP0291340 (2-({7,8,9,12,13,14,20,28,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26,28,30,32(37),33,35-dodecaen-29-yl}oxy)-3,4,5-trihydroxybenzoic acid)

3D PDB for NP0291340 (2-({7,8,9,12,13,14,20,28,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26,28,30,32(37),33,35-dodecaen-29-yl}oxy)-3,4,5-trihydroxybenzoic acid)

SMILES for NP0291340 (2-({7,8,9,12,13,14,20,28,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26,28,30,32(37),33,35-dodecaen-29-yl}oxy)-3,4,5-trihydroxybenzoic acid)

INCHI for NP0291340 (2-({7,8,9,12,13,14,20,28,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26,28,30,32(37),33,35-dodecaen-29-yl}oxy)-3,4,5-trihydroxybenzoic acid)

Structure for NP0291340 (2-({7,8,9,12,13,14,20,28,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26,28,30,32(37),33,35-dodecaen-29-yl}oxy)-3,4,5-trihydroxybenzoic acid)