NP-MRD: Showing NP-Card for Precarthamin (NP0060766)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 05:45:41 UTC

Updated at

2022-04-28 05:45:41 UTC

NP-MRD ID

NP0060766

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Precarthamin

Description

Precarthamin is found in Carthamus tinctorius .

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282207452D          

 68 73  0  0  1  0            999 V2000
    1.6666   -6.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522   -7.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377   -6.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377   -5.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522   -5.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666   -5.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522   -4.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666   -4.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666   -3.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522   -2.9501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3811   -2.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3811   -2.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956   -1.7126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8101   -2.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101   -2.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956   -3.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956   -4.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5245   -3.3626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5245   -4.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2390   -4.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101   -4.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2390   -2.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9535   -3.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6679   -2.9501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6679   -2.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9535   -1.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2390   -2.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5245   -1.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9535   -0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2390   -0.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6679   -0.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6679    0.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3824    0.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3824    1.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0969    1.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8114    1.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8114    0.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0969    0.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5258    1.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3824   -1.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1051   -3.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4924   -2.9789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9296   -2.2793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7541   -2.3081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1414   -3.0365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7043   -3.7362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8798   -3.7074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0916   -4.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9161   -4.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9659   -3.0653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1913   -1.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7864   -1.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9535   -4.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456   -1.3715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7083   -0.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4829   -0.9842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0457   -0.2846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4330    0.4439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2575    0.4726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6947   -0.2270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3074   -0.9554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5192   -0.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065    0.5302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448    1.2011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9959    1.1435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2212   -0.3134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666   -1.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522   -7.9001    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  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
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 36 39  1  0  0  0  0
 25 40  1  0  0  0  0
 24 41  1  6  0  0  0
 24 42  1  1  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  1  0  0  0  0
 46 47  1  0  0  0  0
 42 47  1  1  0  0  0
 46 48  1  1  0  0  0
 48 49  1  0  0  0  0
 45 50  1  6  0  0  0
 44 51  1  6  0  0  0
 43 52  1  6  0  0  0
 23 53  1  0  0  0  0
 14 54  1  0  0  0  0
 13 55  1  6  0  0  0
 13 56  1  1  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 56 61  1  1  0  0  0
 60 62  1  1  0  0  0
 62 63  1  0  0  0  0
 59 64  1  6  0  0  0
 58 65  1  1  0  0  0
 57 66  1  1  0  0  0
 12 67  1  0  0  0  0
  2 68  1  0  0  0  0
M  END

     RDKit          3D

112117  0  0  0  0  0  0  0  0999 V2000
   -4.8576   -0.0208    1.4552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7655   -0.6146    0.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4187   -1.7632    1.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095   -2.6818    1.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3911   -3.8138    2.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3765   -4.7516    2.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2264   -5.8068    3.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0571   -5.9855    4.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879   -7.0721    5.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0641   -5.0805    4.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2014   -4.0119    3.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3259    0.1272   -0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9975    1.2489   -0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0933    1.6152    0.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6769    2.0901   -1.7303 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8376    2.0922   -2.5748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5229    3.5514   -1.3392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6647    3.9262   -0.5961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3834    5.1482    0.0317 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6286    5.5676    0.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4292    6.7678    1.4665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0967    6.2230   -0.9793 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8149    6.7381   -0.8807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3776    5.6665   -2.3373 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7122    5.2429   -2.4013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5367    4.3935   -2.5938 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1883    3.7806   -3.6675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5113    1.6356   -2.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0440    2.3834   -3.6031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7957    0.5555   -2.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6258    0.1773   -3.0527 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9264   -0.9330   -3.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7069   -1.8944   -3.6322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001   -1.0628   -5.2606 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6409    0.0620   -2.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4685   -0.9291   -2.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0597   -1.8996   -3.4631 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7776   -1.1184   -1.8341 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7154   -0.6677   -2.8636 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0923   -2.5539   -1.7032 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3731   -3.2820   -0.7763 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3797   -4.6185   -1.2272 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4130   -5.4879   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7234   -5.5391    0.8914 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8034   -5.1241   -1.0654 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8459   -6.4599   -1.4335 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6805   -4.3483   -2.0221 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0742   -4.4490   -3.2861 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5873   -2.8564   -1.6453 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1854   -2.1775   -2.7030 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9697   -0.2448   -0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0545   -0.5006    0.1800 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1880    0.7758   -0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3477    1.6966    0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5026    2.6566    0.8279 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742    1.6469    1.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3928    2.5628    2.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4026    2.5689    3.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3450    3.5671    4.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2560    3.6330    5.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2734    2.7096    5.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1604    2.8209    6.8975 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3559    1.7193    4.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4212    1.6586    3.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9627    1.0051   -1.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1807    1.9607   -1.0418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898   -0.2692   -1.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4830   -1.2711   -0.8683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1360   -1.9559    2.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7958   -2.6399    0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7369   -4.5947    1.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4158   -6.5309    3.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3515   -7.9521    5.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7476   -5.1799    5.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0196   -3.3169    3.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9701    2.2549    0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7143    1.3772   -3.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6107    3.6541   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5449    5.0863    0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4993    5.6340    0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8548    4.7998    1.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7813    7.5408    0.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7892    7.1030   -0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7344    7.5334   -1.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1908    6.3550   -3.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0966    5.4413   -3.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015    4.7068   -2.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1610    4.4279   -4.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1594    2.8816   -3.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4650    1.0698   -3.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0833   -0.2569   -5.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8110   -2.8333   -3.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3326    0.1894   -3.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7890   -3.0153   -2.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413   -4.6556   -2.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4702   -6.4959   -0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4012   -5.0535   -0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5383   -6.0534    1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1415   -5.0215   -0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6228   -6.6642   -2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7193   -4.6864   -2.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7150   -4.4099   -4.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0454   -2.6665   -0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0749   -2.6169   -2.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9722   -1.2471    0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1756    0.9205    1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6172    3.3216    2.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5452    4.2910    4.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1860    4.4106    6.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9463    2.3311    7.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1371    0.9663    4.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5289    0.8649    3.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 20  1  0
 20 19  1  0
 19 18  1  0
 18 17  1  0
 17 26  1  0
 26 27  1  0
 26 24  1  0
 24 25  1  0
 24 22  1  0
 22 23  1  0
 17 15  1  0
 15 16  1  6
 15 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  1  0
 32 34  1  0
 32 33  2  0
 31 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  1  6
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 42 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 38 51  1  0
 51 52  1  0
 51 53  2  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 61 63  1  0
 63 64  2  0
 53 65  1  0
 65 66  2  0
 30 67  1  0
 67 68  2  0
 67 12  1  0
 12  2  1  0
  2  1  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 12 13  2  0
 13 14  1  0
 22 19  1  0
 13 15  1  0
 65 35  1  0
 11  5  1  0
 49 40  1  0
 64 58  1  0
 21 82  1  0
 20 80  1  0
 20 81  1  0
 19 79  1  1
 17 78  1  1
 26 87  1  6
 27 88  1  0
 24 85  1  6
 25 86  1  0
 22 83  1  1
 23 84  1  0
 16 77  1  0
 29 89  1  0
 31 90  1  6
 34 91  1  0
 37 92  1  0
 39 93  1  0
 40 94  1  6
 42 95  1  6
 43 96  1  0
 43 97  1  0
 44 98  1  0
 45 99  1  1
 46100  1  0
 47101  1  6
 48102  1  0
 49103  1  1
 50104  1  0
 52105  1  0
 56106  1  0
 57107  1  0
 59108  1  0
 60109  1  0
 62110  1  0
 63111  1  0
 64112  1  0
  3 69  1  0
  4 70  1  0
  6 71  1  0
  7 72  1  0
  9 73  1  0
 10 74  1  0
 11 75  1  0
 14 76  1  0
M  END


  Mrv1652304282207452D          

 68 73  0  0  1  0            999 V2000
    1.6666   -6.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522   -7.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377   -6.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377   -5.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522   -5.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666   -5.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522   -4.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666   -4.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666   -3.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522   -2.9501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3811   -2.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3811   -2.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956   -1.7126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8101   -2.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101   -2.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956   -3.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956   -4.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5245   -3.3626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5245   -4.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2390   -4.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101   -4.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2390   -2.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9535   -3.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6679   -2.9501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6679   -2.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9535   -1.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2390   -2.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5245   -1.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9535   -0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2390   -0.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6679   -0.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6679    0.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3824    0.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3824    1.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0969    1.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8114    1.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8114    0.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0969    0.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5258    1.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3824   -1.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1051   -3.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4924   -2.9789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9296   -2.2793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7541   -2.3081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1414   -3.0365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7043   -3.7362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8798   -3.7074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0916   -4.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9161   -4.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9659   -3.0653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1913   -1.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7864   -1.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9535   -4.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456   -1.3715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7083   -0.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4829   -0.9842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0457   -0.2846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4330    0.4439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2575    0.4726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6947   -0.2270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3074   -0.9554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5192   -0.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065    0.5302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448    1.2011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9959    1.1435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2212   -0.3134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666   -1.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522   -7.9001    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  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
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 36 39  1  0  0  0  0
 25 40  1  0  0  0  0
 24 41  1  6  0  0  0
 24 42  1  1  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  1  0  0  0  0
 46 47  1  0  0  0  0
 42 47  1  1  0  0  0
 46 48  1  1  0  0  0
 48 49  1  0  0  0  0
 45 50  1  6  0  0  0
 44 51  1  6  0  0  0
 43 52  1  6  0  0  0
 23 53  1  0  0  0  0
 14 54  1  0  0  0  0
 13 55  1  6  0  0  0
 13 56  1  1  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 56 61  1  1  0  0  0
 60 62  1  1  0  0  0
 62 63  1  0  0  0  0
 59 64  1  6  0  0  0
 58 65  1  1  0  0  0
 57 66  1  1  0  0  0
 12 67  1  0  0  0  0
  2 68  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0060766

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@H]([C@@H](O)[C@@H](O)[C@@H]1O)[C@@]1(O)C(O)=C([C@H](C(O)=O)C2=C(O)[C@](O)([C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)C(O)=C(C(=O)\C=C\C3=CC=C(O)C=C3)C2=O)C(=O)C(C(=O)\C=C\C2=CC=C(O)C=C2)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C44H44O24/c45-13-21-28(51)32(55)34(57)40(67-21)43(65)36(59)23(19(49)11-5-15-1-7-17(47)8-2-15)30(53)26(38(43)61)25(42(63)64)27-31(54)24(20(50)12-6-16-3-9-18(48)10-4-16)37(60)44(66,39(27)62)41-35(58)33(56)29(52)22(14-46)68-41/h1-12,21-22,25,28-29,32-35,40-41,45-48,51-52,55-62,65-66H,13-14H2,(H,63,64)/b11-5+,12-6+/t21-,22-,25-,28-,29-,32-,33+,34-,35+,40-,41-,43+,44+/m1/s1

> <INCHI_KEY>
UVYRSIWRPCSELS-CPNOZTMGSA-N

> <FORMULA>
C44H44O24

> <MOLECULAR_WEIGHT>
956.812

> <EXACT_MASS>
956.222252297

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
90.99819601736701

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(3R)-2,3,4-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl]-2-[(3R)-2,3,4-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl]acetic acid

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
-4.327099742333333

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.1563028320914213

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.4622875614512938

> <JCHEM_PKA_STRONGEST_BASIC>
-6.752958022614634

> <JCHEM_POLAR_SURFACE_AREA>
447.72000000000014

> <JCHEM_REFRACTIVITY>
228.72470000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-[(3R)-2,3,4-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl][(3R)-2,3,4-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       3.111 -12.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.777 -13.207   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.444 -12.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.444 -10.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.777 -10.127   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.111 -10.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.777  -8.587   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.111  -7.817   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.111  -6.277   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.777  -5.507   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.445  -5.507   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.445  -3.967   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.778  -3.197   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.112  -3.967   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.112  -5.507   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.778  -6.277   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.778  -7.817   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.446  -6.277   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.446  -7.817   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.779  -8.587   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       7.112  -8.587   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.779  -5.507   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.113  -6.277   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.447  -5.507   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.447  -3.967   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.113  -3.197   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.779  -3.967   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.446  -3.197   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      11.113  -1.657   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.779  -0.887   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      12.447  -0.887   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.447   0.653   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.781   1.423   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.781   2.963   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.114   3.733   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.448   2.963   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.448   1.423   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.114   0.653   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      17.782   3.733   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      13.781  -3.197   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      13.263  -6.813   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      13.986  -5.561   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.802  -4.255   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.341  -4.308   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      17.064  -5.668   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      16.248  -6.974   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      14.709  -6.920   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      16.971  -8.334   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      18.510  -8.388   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      18.603  -5.722   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      17.157  -3.002   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      14.535  -2.738   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      11.113  -7.817   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       7.738  -2.560   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       5.055  -1.837   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       6.501  -1.837   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       5.685  -0.531   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       6.408   0.829   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       7.947   0.882   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       8.763  -0.424   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       8.040  -1.783   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      10.303  -0.370   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      11.026   0.990   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       8.670   2.242   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       5.592   2.135   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       4.146  -0.585   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       3.111  -3.197   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       1.777 -14.747   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   68                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13   67                                                  
CONECT   13   12   14   55   56                                             
CONECT   14   13   15   54                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   11   17                                                  
CONECT   17   16                                                            
CONECT   18   15   19   22                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   18   23   27                                                  
CONECT   23   22   24   53                                                  
CONECT   24   23   25   41   42                                             
CONECT   25   24   26   40                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26   22   28                                                  
CONECT   28   27                                                            
CONECT   29   26   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39   36                                                            
CONECT   40   25                                                            
CONECT   41   24                                                            
CONECT   42   24   43   47                                                  
CONECT   43   42   44   52                                                  
CONECT   44   43   45   51                                                  
CONECT   45   44   46   50                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46   42                                                       
CONECT   48   46   49                                                       
CONECT   49   48                                                            
CONECT   50   45                                                            
CONECT   51   44                                                            
CONECT   52   43                                                            
CONECT   53   23                                                            
CONECT   54   14                                                            
CONECT   55   13                                                            
CONECT   56   13   57   61                                                  
CONECT   57   56   58   66                                                  
CONECT   58   57   59   65                                                  
CONECT   59   58   60   64                                                  
CONECT   60   59   61   62                                                  
CONECT   61   60   56                                                       
CONECT   62   60   63                                                       
CONECT   63   62                                                            
CONECT   64   59                                                            
CONECT   65   58                                                            
CONECT   66   57                                                            
CONECT   67   12                                                            
CONECT   68    2                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  146    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₄H₄₄O₂₄

Average Mass

956.8120 Da

Monoisotopic Mass

956.22225 Da

IUPAC Name

(2S)-2-[(3R)-2,3,4-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl]-2-[(3R)-2,3,4-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl]acetic acid

Traditional Name

(S)-[(3R)-2,3,4-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl][(3R)-2,3,4-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl]acetic acid

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@H]([C@@H](O)[C@@H](O)[C@@H]1O)[C@@]1(O)C(O)=C([C@H](C(O)=O)C2=C(O)[C@](O)([C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)C(O)=C(C(=O)\C=C\C3=CC=C(O)C=C3)C2=O)C(=O)C(C(=O)\C=C\C2=CC=C(O)C=C2)=C1O

InChI Identifier

InChI=1S/C44H44O24/c45-13-21-28(51)32(55)34(57)40(67-21)43(65)36(59)23(19(49)11-5-15-1-7-17(47)8-2-15)30(53)26(38(43)61)25(42(63)64)27-31(54)24(20(50)12-6-16-3-9-18(48)10-4-16)37(60)44(66,39(27)62)41-35(58)33(56)29(52)22(14-46)68-41/h1-12,21-22,25,28-29,32-35,40-41,45-48,51-52,55-62,65-66H,13-14H2,(H,63,64)/b11-5+,12-6+/t21-,22-,25-,28-,29-,32-,33+,34-,35+,40-,41-,43+,44+/m1/s1

InChI Key

UVYRSIWRPCSELS-CPNOZTMGSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Carthamus tinctorius	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

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	-0.41	ALOGPS
logP	-4.3	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	0.46	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	447.72 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	228.72 m³·mol⁻¹	ChemAxon
Polarizability	91 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Precarthamin (NP0060766)

MOL for NP0060766 (Precarthamin)

3D MOL for NP0060766 (Precarthamin)

3D SDF for NP0060766 (Precarthamin)

3D-SDF for NP0060766 (Precarthamin)

PDB for NP0060766 (Precarthamin)

3D PDB for NP0060766 (Precarthamin)

SMILES for NP0060766 (Precarthamin)

INCHI for NP0060766 (Precarthamin)

Structure for NP0060766 (Precarthamin)

3D Structure for NP0060766 (Precarthamin)