NP-MRD: Showing NP-Card for [(29z)-13,14,15,18,19,20,35,36-octahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0⁴,²⁵.0⁷,²⁶.0¹¹,¹⁶.0¹⁷,²².0³⁴,³⁸]octatriaconta-1(37),11,13,15,17(22),18,20,34(38),35-nonaen-29-ylidene]acetic acid (NP0190961)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-04 07:44:34 UTC

Updated at

2022-09-04 07:44:34 UTC

NP-MRD ID

NP0190961

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(29z)-13,14,15,18,19,20,35,36-octahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0⁴,²⁵.0⁷,²⁶.0¹¹,¹⁶.0¹⁷,²².0³⁴,³⁸]octatriaconta-1(37),11,13,15,17(22),18,20,34(38),35-nonaen-29-ylidene]acetic acid

Description

2-[(29Z)-13,14,15,18,19,20,35,36-octahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0⁴,²⁵.0⁷,²⁶.0¹¹,¹⁶.0¹⁷,²².0³⁴,³⁸]Octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-ylidene]acetic 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. [(29z)-13,14,15,18,19,20,35,36-octahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0⁴,²⁵.0⁷,²⁶.0¹¹,¹⁶.0¹⁷,²².0³⁴,³⁸]octatriaconta-1(37),11,13,15,17(22),18,20,34(38),35-nonaen-29-ylidene]acetic acid is found in Euphorbia thymifolia. Based on a literature review very few articles have been published on 2-[(29Z)-13,14,15,18,19,20,35,36-octahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0⁴,²⁵.0⁷,²⁶.0¹¹,¹⁶.0¹⁷,²².0³⁴,³⁸]Octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-ylidene]acetic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042209442D          

 67 74  0  0  0  0            999 V2000
    4.5588   -0.5153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6733   -1.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6215   -1.7859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8183   -1.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3905   -2.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2151   -2.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6957   -3.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5982   -2.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3536   -1.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6785   -0.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4977   -0.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670   -1.5636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9421   -2.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1229   -2.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4364   -2.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2556   -2.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4747   -3.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2939   -3.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1498   -4.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6441   -4.7477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1142   -4.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0057   -4.9433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6199   -3.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0172   -3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5229   -2.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8478   -2.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6670   -2.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9920   -1.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1613   -2.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9805   -2.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8364   -3.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3306   -4.1849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7037   -3.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3788   -3.8177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3012   -2.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5344   -1.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8587   -0.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1311   -1.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2761   -2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0895   -2.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8331   -2.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0086   -2.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5729   -3.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7483   -3.5364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618   -4.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5261   -4.9916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7863   -4.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2220   -3.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0466   -3.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4355   -4.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9998   -5.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3887   -5.8003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752   -5.0456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3651   -0.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9516    0.4923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631    1.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1881    1.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9496    1.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1246    1.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111    2.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8861    2.6329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227    3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7092    4.0629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9477    3.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3592    4.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3611    2.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1842   -0.1239    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 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
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
  9 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 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  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 41 48  1  0  0  0  0
 48 49  1  0  0  0  0
  5 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 47 53  1  0  0  0  0
 37 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 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
 54 67  1  0  0  0  0
 10 67  1  0  0  0  0
M  END

     RDKit          3D

 95102  0  0  0  0  0  0  0  0999 V2000
    0.9343   -4.7884    1.9925 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9955   -4.4781    2.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5566   -5.4814    3.3876 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579   -3.2043    2.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741   -2.2098    1.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935   -2.3624    0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287   -3.5078    0.1877 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2309   -1.3776    0.7179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894   -0.8691    0.6757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0910   -0.0801   -0.6619 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4173   -0.9299   -1.6308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8761   -2.1904   -1.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8903   -3.0104   -2.1422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2044   -2.7766   -1.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2163   -4.1532   -1.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3644   -4.9152   -2.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3195   -6.2779   -2.2308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5820   -4.2637   -2.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7885   -4.9701   -2.1599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6129   -2.9104   -1.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8453   -2.2924   -1.7904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4589   -2.1394   -1.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7850   -0.7327   -1.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6080    0.0030   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0076    1.3429   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5430    1.9582   -1.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9218    3.2985   -1.3533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7130    1.2303   -2.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2458    1.7657   -3.6580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3373   -0.0871   -2.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5188   -0.8298   -3.6287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2504   -0.4147    1.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3525   -0.2551    1.9801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157   -0.8927    1.8662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1347   -0.3308    2.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2959    0.2961    1.6361 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1641    0.9592    1.7914 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0704    1.6463    0.5735 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1184    2.5439    0.6561 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9196    3.9117    0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641    4.2918    0.3295 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0044    4.8679    0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7355    6.2100    0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6986    7.1833    0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3527    8.5342    0.3981 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0054    6.7997    0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0045    7.7348    0.8210 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2983    5.4372    0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6253    5.0804    1.0946 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3085    4.4791    0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1983    0.7036   -0.6379 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2815   -0.0528   -0.6599 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2344   -0.7731   -1.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0803   -1.4929   -2.3369 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349   -0.8959   -0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6602   -0.9569   -1.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9970   -1.0719   -1.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9550   -1.1253   -2.4390 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3791   -1.1331   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7118   -1.2481    0.2267 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3643   -1.0740    0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0376   -0.9598    0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700   -0.9146    1.6471 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5907   -0.6344    3.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9744   -1.0903    3.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3148   -1.4233    4.3915 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8623   -1.1413    2.1699 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4022   -6.4686    3.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768   -3.0635    3.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8303   -1.5452    0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8864    0.6889   -0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3050   -4.7592   -1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4253   -6.7473   -2.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7312   -5.9863   -2.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7061   -2.7678   -1.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9487    2.0277    0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8089    3.8626   -0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5413    2.7088   -3.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9020   -0.5214   -4.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499    0.1584    3.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5853   -1.2847    2.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0124    1.0272    1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713    2.2051    0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7078    6.5496    0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998    8.8143    0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7727    8.7120    0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8584    4.1218    1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5736    3.4191    0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418    1.4200   -1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4384   -0.9155   -2.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6691   -1.0799   -3.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4141   -1.2881   -0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027   -0.1467    1.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9147   -1.1502    3.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4863    0.4501    3.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  2  1  2  0
  2  4  1  0
  4  5  2  0
  5 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 65 67  1  0
 67 61  1  0
 61 62  2  0
 62 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 57 59  2  0
 59 60  1  0
 55 53  1  0
 53 54  2  0
 53 52  1  0
 52 51  1  0
 51 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  2  0
 38 37  1  0
 37 36  1  0
 36 35  1  0
 35 34  1  0
 34 32  1  0
 32 33  2  0
 32 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 23  2  0
 23 22  1  0
 22 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 14 12  1  0
 12 13  2  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  6  1  0
  6  7  2  0
  6  5  1  0
 62 63  1  0
 10 51  1  0
 59 61  1  0
 50 42  1  0
  9 36  1  0
 23 24  1  0
 20 22  1  0
  3 68  1  0
  4 69  1  0
 63 93  1  6
 64 94  1  0
 64 95  1  0
 56 90  1  0
 58 91  1  0
 60 92  1  0
 51 89  1  6
 38 83  1  6
 43 84  1  0
 45 85  1  0
 47 86  1  0
 49 87  1  0
 50 88  1  0
 36 82  1  6
 35 80  1  0
 35 81  1  0
 25 76  1  0
 27 77  1  0
 29 78  1  0
 31 79  1  0
 15 72  1  0
 17 73  1  0
 19 74  1  0
 21 75  1  0
 10 71  1  1
  9 70  1  6
M  END


  Mrv1652309042209442D          

 67 74  0  0  0  0            999 V2000
    4.5588   -0.5153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6733   -1.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6215   -1.7859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8183   -1.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3905   -2.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2151   -2.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6957   -3.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5982   -2.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3536   -1.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6785   -0.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4977   -0.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670   -1.5636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9421   -2.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1229   -2.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4364   -2.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2556   -2.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4747   -3.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2939   -3.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1498   -4.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6441   -4.7477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1142   -4.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0057   -4.9433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6199   -3.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0172   -3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5229   -2.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8478   -2.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6670   -2.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9920   -1.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1613   -2.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9805   -2.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8364   -3.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3306   -4.1849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7037   -3.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3788   -3.8177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3012   -2.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5344   -1.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8587   -0.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1311   -1.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2761   -2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0895   -2.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8331   -2.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0086   -2.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5729   -3.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7483   -3.5364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618   -4.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5261   -4.9916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7863   -4.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2220   -3.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0466   -3.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4355   -4.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9998   -5.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3887   -5.8003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752   -5.0456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3651   -0.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9516    0.4923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631    1.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1881    1.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9496    1.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1246    1.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111    2.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8861    2.6329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227    3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7092    4.0629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9477    3.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3592    4.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3611    2.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1842   -0.1239    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 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
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
  9 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 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  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 41 48  1  0  0  0  0
 48 49  1  0  0  0  0
  5 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 47 53  1  0  0  0  0
 37 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 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
 54 67  1  0  0  0  0
 10 67  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0190961

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)\C=C1\C2CC(=O)OC3=C2C(=CC(O)=C3O)C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC2C3OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H28O26/c42-15-1-9(2-16(43)26(15)50)36(56)67-41-35-34-32(64-38(58)11(6-21(47)48)10-7-22(49)63-33-23(10)12(39(59)66-35)3-19(46)29(33)53)20(62-41)8-61-37(57)13-4-17(44)27(51)30(54)24(13)25-14(40(60)65-34)5-18(45)28(52)31(25)55/h1-6,10,20,32,34-35,41-46,50-55H,7-8H2,(H,47,48)/b11-6-

> <INCHI_KEY>
QCKFOQXQLUJVPW-WDZFZDKYSA-N

> <FORMULA>
C41H28O26

> <MOLECULAR_WEIGHT>
936.649

> <EXACT_MASS>
936.086881022

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
82.78727732819428

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(29Z)-13,14,15,18,19,20,35,36-octahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0^{4,25}.0^{7,26}.0^{11,16}.0^{17,22}.0^{34,38}]octatriaconta-1(37),11,13,15,17(22),18,20,34(38),35-nonaen-29-ylidene]acetic acid

> <JCHEM_LOGP>
3.5329413069999984

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.390641925413528

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.49366965514064

> <JCHEM_PKA_STRONGEST_BASIC>
-4.780414365907146

> <JCHEM_POLAR_SURFACE_AREA>
426.86000000000007

> <JCHEM_REFRACTIVITY>
209.49310000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(29Z)-13,14,15,18,19,20,35,36-octahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0^{4,25}.0^{7,26}.0^{11,16}.0^{17,22}.0^{34,38}]octatriaconta-1(37),11,13,15,17(22),18,20,34(38),35-nonaen-29-ylidene]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  O   UNK     0       8.510  -0.962   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       8.724  -2.487   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      10.493  -3.334   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       7.127  -3.733   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.196  -5.361   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.735  -5.411   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.632  -6.904   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      10.450  -4.580   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.993  -2.880   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.600  -1.464   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.129  -1.282   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      13.565  -2.919   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      12.959  -4.334   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.429  -4.517   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      13.881  -5.567   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.410  -5.385   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.820  -6.214   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      17.349  -6.031   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      15.213  -7.629   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      16.136  -8.862   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      13.280  -8.325   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.077  -9.227   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.357  -7.092   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.232  -6.761   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.309  -5.528   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.916  -4.113   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.445  -3.930   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      13.052  -2.515   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      13.368  -5.163   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      14.897  -4.981   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      12.761  -6.579   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      13.684  -7.812   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.780  -5.711   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.174  -7.126   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       8.029  -4.612   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.464  -3.062   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.203  -1.684   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.845  -2.410   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.115  -3.926   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.634  -4.184   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.288  -5.394   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.749  -5.344   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.936  -6.652   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.397  -6.601   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       3.662  -8.010   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.849  -9.318   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       5.201  -8.060   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.014  -6.753   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.554  -6.803   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.280  -8.161   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.466  -9.469   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       8.192 -10.827   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       5.927  -9.419   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       8.148  -0.414   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       7.376   0.919   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       8.144   2.254   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       9.684   2.256   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       7.373   3.586   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       5.833   3.584   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       5.061   4.917   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       3.521   4.915   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       5.829   6.252   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       5.057   7.584   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       7.369   6.254   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       8.137   7.588   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       8.141   4.921   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       9.677  -0.231   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   49                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   36                                                  
CONECT   10    9   11   67                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   15   24                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   26   33                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   24   32                                                  
CONECT   32   31                                                            
CONECT   33   25   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35    9   37                                                  
CONECT   37   36   38   54                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   48                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   53                                                  
CONECT   48   47   41   49                                                  
CONECT   49   48    5   50                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   47                                                       
CONECT   54   37   55   67                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   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                                                       
CONECT   67   54   10                                                       
MASTER        0    0    0    0    0    0    0    0   67    0  148    0
END

View in JSmol

Synonyms

Value	Source
2-[(29Z)-13,14,15,18,19,20,35,36-Octahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0,.0,.0,.0,.0,]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-ylidene]acetate	Generator

Chemical Formula

C₄₁H₂₈O₂₆

Average Mass

936.6490 Da

Monoisotopic Mass

936.08688 Da

IUPAC Name

2-[(29Z)-13,14,15,18,19,20,35,36-octahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0^{4,25}.0^{7,26}.0^{11,16}.0^{17,22}.0^{34,38}]octatriaconta-1(37),11,13,15,17(22),18,20,34(38),35-nonaen-29-ylidene]acetic acid

Traditional Name

[(29Z)-13,14,15,18,19,20,35,36-octahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0^{4,25}.0^{7,26}.0^{11,16}.0^{17,22}.0^{34,38}]octatriaconta-1(37),11,13,15,17(22),18,20,34(38),35-nonaen-29-ylidene]acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)\C=C1\C2CC(=O)OC3=C2C(=CC(O)=C3O)C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC2C3OC1=O

InChI Identifier

InChI=1S/C41H28O26/c42-15-1-9(2-16(43)26(15)50)36(56)67-41-35-34-32(64-38(58)11(6-21(47)48)10-7-22(49)63-33-23(10)12(39(59)66-35)3-19(46)29(33)53)20(62-41)8-61-37(57)13-4-17(44)27(51)30(54)24(13)25-14(40(60)65-34)5-18(45)28(52)31(25)55/h1-6,10,20,32,34-35,41-46,50-55H,7-8H2,(H,47,48)/b11-6-

InChI Key

QCKFOQXQLUJVPW-WDZFZDKYSA-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
Euphorbia thymifolia	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
Macrolide
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
3,4-dihydrocoumarin
Dihydroxybenzoic acid
Benzoate ester
1-benzopyran
Chromane
Benzopyran
Benzoic acid or derivatives
Pyrogallol derivative
Benzenetriol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Benzenoid
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Lactone
Carboxylic acid ester
Carboxylic acid derivative
Carboxylic acid
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Organic oxygen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.53	ChemAxon
pKa (Strongest Acidic)	2.49	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	426.86 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	209.49 m³·mol⁻¹	ChemAxon
Polarizability	82.79 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

152771915

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

MOL for NP0190961 ([(29z)-13,14,15,18,19,20,35,36-octahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0⁴,²⁵.0⁷,²⁶.0¹¹,¹⁶.0¹⁷,²².0³⁴,³⁸]octatriaconta-1(37),11,13,15,17(22),18,20,34(38),35-nonaen-29-ylidene]acetic acid)

PDB for NP0190961 ([(29z)-13,14,15,18,19,20,35,36-octahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0⁴,²⁵.0⁷,²⁶.0¹¹,¹⁶.0¹⁷,²².0³⁴,³⁸]octatriaconta-1(37),11,13,15,17(22),18,20,34(38),35-nonaen-29-ylidene]acetic acid)

INCHI for NP0190961 ([(29z)-13,14,15,18,19,20,35,36-octahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0⁴,²⁵.0⁷,²⁶.0¹¹,¹⁶.0¹⁷,²².0³⁴,³⁸]octatriaconta-1(37),11,13,15,17(22),18,20,34(38),35-nonaen-29-ylidene]acetic acid)