NP-MRD: Showing NP-Card for (2s)-2-carboxy-1-{2-[(2r)-2-carboxy-6-carboxylato-2,3-dihydro-1h-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1h-1λ⁵-indol-1-ylium (NP0218028)

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Record Information

Version

2.0

Created at

2022-09-05 18:33:27 UTC

Updated at

2022-09-05 18:33:27 UTC

NP-MRD ID

NP0218028

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2-carboxy-1-{2-[(2r)-2-carboxy-6-carboxylato-2,3-dihydro-1h-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1h-1λ⁵-indol-1-ylium

Description

(2S)-2-carboxy-1-{2-[(2R)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[3-(3-methoxy-4-oxidophenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1λ⁵-indol-1-ylium belongs to the class of organic compounds known as betacyanins and derivatives. These are organic compounds containing a glycoside of indolium-2-carboxylic acid attached, with the nitrogen ring of the indolium ring attached to an ethylpyridine-2,6-dicarboxylic acid derivative. (2s)-2-carboxy-1-{2-[(2r)-2-carboxy-6-carboxylato-2,3-dihydro-1h-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1h-1λ⁵-indol-1-ylium is found in Beta vulgaris. Betacyanins are red nitrogenous pigments found in certain plants, such as beetroots (2S)-2-carboxy-1-{2-[(2R)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[3-(3-methoxy-4-oxidophenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1λ⁵-indol-1-ylium is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

Isolampranthin II
  Mrv1652304022019462D          

 54 58  0  0  1  0            999 V2000
   14.0101  -12.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0101  -13.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1339  -11.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1339  -13.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2578  -12.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2578  -13.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3242  -14.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0368  -14.5480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0322  -13.7271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3167  -13.3167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6042  -13.7333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6072  -14.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7034  -21.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4718  -21.9729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1255  -21.5687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1287  -20.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4162  -20.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7004  -20.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1158  -22.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8367  -21.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3284  -22.9439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3196  -21.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8325  -22.8020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5518  -21.5657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4180  -19.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9992  -18.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9950  -18.0938    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.5733  -16.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3558  -17.6085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3984  -16.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6519  -17.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4504  -17.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0009  -17.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7474  -16.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9433  -16.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8241  -17.1605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3285  -15.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7034  -17.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4409  -18.5965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9825  -19.1938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4972  -22.6783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7492  -14.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3117  -12.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8868  -13.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7409  -13.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8825  -12.4937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9034  -17.4840    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.9297  -11.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9143  -12.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9051  -11.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9528  -11.0337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5493  -12.0408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5252  -12.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3420  -13.7718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
 13 18  2  0  0  0  0
 26 27  2  0  0  0  0
 27 31  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 30 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 27  1  0  0  0  0
 30 31  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 12  1  0  0  0  0
 13 19  1  0  0  0  0
 13 14  1  0  0  0  0
 15 20  1  6  0  0  0
 30 35  2  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
 33 36  1  0  0  0  0
 19 21  2  0  0  0  0
 34 37  1  0  0  0  0
  7  8  1  0  0  0  0
 29 38  1  6  0  0  0
 19 22  1  0  0  0  0
 38 39  2  0  0  0  0
  7 12  1  0  0  0  0
 25 40  1  0  0  0  0
 20 23  1  0  0  0  0
 14 41  1  0  0  0  0
 37  7  1  6  0  0  0
  8  9  1  0  0  0  0
  8 42  1  1  0  0  0
 20 24  2  0  0  0  0
 10 43  1  1  0  0  0
  9 10  1  0  0  0  0
 11 44  1  6  0  0  0
 17 25  2  0  0  0  0
  9 45  1  6  0  0  0
 10 11  1  0  0  0  0
 44 46  1  0  0  0  0
 25 26  1  0  0  0  0
 38 47  1  0  0  0  0
 48 46  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  2  0  0  0  0
 48 51  2  0  0  0  0
  1 50  1  0  0  0  0
  5 52  1  0  0  0  0
 52 53  1  0  0  0  0
  6 54  1  0  0  0  0
M  CHG  2  27   1  47  -1
M  END

     RDKit          3D

 86 90  0  0  0  0  0  0  0  0999 V2000
  -11.9533    2.2182    1.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5622    1.1068    1.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5156   -0.8447    0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0901   -0.7333    0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2556   -1.6252   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8219   -1.4293    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4166   -0.3919    0.6331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8786   -2.3195   -0.3772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4851   -2.2270   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0172   -0.9884   -0.9840 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6559   -0.9206   -0.8766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0477    0.2269   -1.3184 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2231   -0.1152   -1.7894 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441    0.2474   -1.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6451    1.0495   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888    1.3978    0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0091    0.9080   -0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8089    0.1107   -1.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5577   -0.2278   -1.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.0347   -3.0681 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1999    1.4150    0.3018 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.2654    0.7141    0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4205    1.1712    1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5137    0.3834    1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6924    0.8714    1.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8469    0.2572    1.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0099    0.7297    2.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1140    0.1296    2.2810 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9282    1.8628    3.2014 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8989   -0.8997    0.8711 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7250   -1.7449    0.7403 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5062   -2.5056    2.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2783   -2.3642    2.9812 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4547   -3.3952    2.1553 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5240   -0.9224    0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7659    2.6769    0.7825 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5261    3.4584    1.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4352    3.3350    2.9514 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4349    4.4363    1.2418 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.4114    2.2070    1.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8814    0.8723   -2.3958 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8437    1.6941   -1.8561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5662   -0.1594   -3.2781 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5966   -0.9204   -3.8891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4774   -1.0413   -2.4349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7569   -0.5040   -2.4891 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0895   -1.9279   -0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4813   -2.0284   -0.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.6625   -1.0801   -0.1867 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.7533    2.8833    2.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0193   -3.1504   -0.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1912   -2.1280    0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4417   -0.0900   -0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0043    0.9138   -0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7589    1.4331    0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7016   -0.2747   -2.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183   -1.2791   -3.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2853   -0.2691   -0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4670    2.0884    1.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5720    1.7552    2.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7704   -1.1310    0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9269   -2.4826   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0161   -3.5296    3.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5253   -0.7312   -0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7293    1.5854    2.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7932    3.0691    1.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  1  0
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 37 26  1  0
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 12 47  1  0
 47 48  1  0
 47 45  1  0
 45 46  1  0
 45 43  1  0
 43 44  1  0
 16 21  2  0
 21 22  1  0
 21 20  1  0
 20 19  2  0
 38 39  1  0
 39 41  1  0
 39 40  2  0
 33 34  1  0
 34 36  1  0
 34 35  2  0
 28 32  1  0
 19 23  1  0
 19 18  1  0
 43 14  1  0
  4  5  1  0
 32 70  1  0
 33 71  1  6
 37 73  1  0
 37 74  1  0
 27 68  1  0
 31 69  1  0
 25 67  1  0
 24 66  1  0
 38 75  1  6
 42 76  1  0
 42 77  1  0
 17 63  1  0
 14 62  1  1
 12 61  1  1
 11 59  1  0
 11 60  1  0
  7 58  1  0
  6 57  1  0
 49 84  1  0
 50 85  1  0
 52 86  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  4 56  1  0
 47 82  1  6
 48 83  1  0
 45 80  1  6
 46 81  1  0
 43 78  1  6
 44 79  1  0
 22 65  1  0
 20 64  1  0
 36 72  1  0
M  CHG  2  23   1  41  -1
M  END

Isolampranthin II
  Mrv1652304022019462D          

 54 58  0  0  1  0            999 V2000
   14.0101  -12.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0101  -13.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1339  -11.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1339  -13.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2578  -12.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2578  -13.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3242  -14.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0368  -14.5480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0322  -13.7271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3167  -13.3167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6042  -13.7333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6072  -14.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7034  -21.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4718  -21.9729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1255  -21.5687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1287  -20.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4162  -20.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7004  -20.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1158  -22.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8367  -21.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3284  -22.9439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3196  -21.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8325  -22.8020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5518  -21.5657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4180  -19.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9992  -18.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9950  -18.0938    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.5733  -16.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3558  -17.6085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3984  -16.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6519  -17.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4504  -17.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0009  -17.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7474  -16.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9433  -16.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8241  -17.1605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3285  -15.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7034  -17.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4409  -18.5965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9825  -19.1938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4972  -22.6783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7492  -14.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3117  -12.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8868  -13.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7409  -13.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8825  -12.4937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9034  -17.4840    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.9297  -11.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9143  -12.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9051  -11.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9528  -11.0337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5493  -12.0408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5252  -12.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3420  -13.7718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
 13 18  2  0  0  0  0
 26 27  2  0  0  0  0
 27 31  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 30 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 27  1  0  0  0  0
 30 31  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 12  1  0  0  0  0
 13 19  1  0  0  0  0
 13 14  1  0  0  0  0
 15 20  1  6  0  0  0
 30 35  2  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
 33 36  1  0  0  0  0
 19 21  2  0  0  0  0
 34 37  1  0  0  0  0
  7  8  1  0  0  0  0
 29 38  1  6  0  0  0
 19 22  1  0  0  0  0
 38 39  2  0  0  0  0
  7 12  1  0  0  0  0
 25 40  1  0  0  0  0
 20 23  1  0  0  0  0
 14 41  1  0  0  0  0
 37  7  1  6  0  0  0
  8  9  1  0  0  0  0
  8 42  1  1  0  0  0
 20 24  2  0  0  0  0
 10 43  1  1  0  0  0
  9 10  1  0  0  0  0
 11 44  1  6  0  0  0
 17 25  2  0  0  0  0
  9 45  1  6  0  0  0
 10 11  1  0  0  0  0
 44 46  1  0  0  0  0
 25 26  1  0  0  0  0
 38 47  1  0  0  0  0
 48 46  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  2  0  0  0  0
 48 51  2  0  0  0  0
  1 50  1  0  0  0  0
  5 52  1  0  0  0  0
 52 53  1  0  0  0  0
  6 54  1  0  0  0  0
M  CHG  2  27   1  47  -1
M  END
> <DATABASE_ID>
NP0218028

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1[C@H](C\C(C=C1C(O)=O)=C(\[H])/C=[N+]1\[C@@H](CC2=CC(OC3O[C@H](COC(=O)\C=C\C4=CC=C(O)C(OC)=C4)[C@@H](O)[C@H](O)[C@H]3O)=C(O)C=C12)C([O-])=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H34N2O16/c1-49-24-10-15(2-4-22(24)37)3-5-27(39)50-14-26-28(40)29(41)30(42)34(52-26)51-25-12-17-11-21(33(47)48)36(20(17)13-23(25)38)7-6-16-8-18(31(43)44)35-19(9-16)32(45)46/h2-8,10,12-13,19,21,26,28-30,34,40-42H,9,11,14H2,1H3,(H5,37,38,39,43,44,45,46,47,48)/t19-,21+,26-,28-,29+,30-,34?/m1/s1

> <INCHI_KEY>
BRMDRKOAVZEJCS-YCVPHGRYSA-N

> <FORMULA>
C34H34N2O16

> <MOLECULAR_WEIGHT>
726.644

> <EXACT_MASS>
726.190833023

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
70.96963034734259

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E,2S)-1-{2-[(2R,4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
-2.8060083338050807

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.1284582528860394

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4554041625717349

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789670204752705

> <JCHEM_POLAR_SURFACE_AREA>
284.90999999999997

> <JCHEM_REFRACTIVITY>
197.71760000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E,2S)-1-{2-[(2R,4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-APR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Isolampranthin II                                 
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-APR-20         0                                  
HETATM    1  C   UNK     0      26.152 -23.216   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.152 -25.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.517 -22.272   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.517 -26.049   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.881 -23.216   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.881 -25.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      36.072 -27.934   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      37.402 -27.156   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      37.393 -25.624   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      36.058 -24.858   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      34.728 -25.635   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      34.733 -27.179   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      29.313 -40.254   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      30.747 -41.016   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      31.968 -40.262   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      31.974 -38.726   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.644 -37.956   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      29.307 -38.722   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.216 -41.343   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      33.295 -41.024   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      28.613 -42.829   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      26.730 -40.941   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      33.287 -42.564   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      34.630 -40.256   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      30.647 -36.416   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      31.732 -35.315   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      31.724 -33.775   0.000  0.00  0.00           N+1
HETATM   28  C   UNK     0      30.937 -31.402   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      30.531 -32.869   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      32.477 -31.395   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      32.950 -32.852   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      34.441 -33.169   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      35.468 -32.034   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      34.995 -30.577   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      33.494 -30.254   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      37.005 -32.033   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      36.080 -29.474   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      29.313 -33.316   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      28.823 -34.713   0.000  0.00  0.00           O+0
HETATM   40  H   UNK     0      29.834 -35.828   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      30.795 -42.333   0.000  0.00  0.00           H+0
HETATM   42  O   UNK     0      38.732 -27.926   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      36.049 -23.314   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      33.389 -24.862   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      38.716 -24.846   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      33.381 -23.322   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      27.820 -32.637   0.000  0.00  0.00           O-1
HETATM   48  C   UNK     0      31.602 -22.084   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      29.707 -23.137   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      27.823 -22.038   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      31.645 -20.596   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      21.559 -22.476   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      19.647 -23.227   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      21.172 -25.707   0.000  0.00  0.00           O+0
CONECT    1    2    3   50                                                  
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6   52                                                  
CONECT    6    4    5   54                                                  
CONECT    7    8   12   37                                                  
CONECT    8    7    9   42                                                  
CONECT    9    8   10   45                                                  
CONECT   10   43    9   11                                                  
CONECT   11   12   44   10                                                  
CONECT   12   11    7                                                       
CONECT   13   18   19   14                                                  
CONECT   14   15   13   41                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   25                                                  
CONECT   18   13   17                                                       
CONECT   19   13   21   22                                                  
CONECT   20   15   23   24                                                  
CONECT   21   19                                                            
CONECT   22   19                                                            
CONECT   23   20                                                            
CONECT   24   20                                                            
CONECT   25   40   17   26                                                  
CONECT   26   27   25                                                       
CONECT   27   26   31   29                                                  
CONECT   28   30   29                                                       
CONECT   29   28   27   38                                                  
CONECT   30   28   31   35                                                  
CONECT   31   27   30   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35   37                                                  
CONECT   35   30   34                                                       
CONECT   36   33                                                            
CONECT   37   34    7                                                       
CONECT   38   29   39   47                                                  
CONECT   39   38                                                            
CONECT   40   25                                                            
CONECT   41   14                                                            
CONECT   42    8                                                            
CONECT   43   10                                                            
CONECT   44   11   46                                                       
CONECT   45    9                                                            
CONECT   46   44   48                                                       
CONECT   47   38                                                            
CONECT   48   46   49   51                                                  
CONECT   49   48   50                                                       
CONECT   50   49    1                                                       
CONECT   51   48                                                            
CONECT   52    5   53                                                       
CONECT   53   52                                                            
CONECT   54    6                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₃₄N₂O₁₆

Average Mass

726.6440 Da

Monoisotopic Mass

726.19083 Da

IUPAC Name

(1E,2S)-1-{2-[(2R,4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate

Traditional Name

(1E,2S)-1-{2-[(2R,4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate

CAS Registry Number

Not Available

SMILES

[H]N1[C@H](C\C(C=C1C(O)=O)=C(\[H])/C=[N+]1\[C@@H](CC2=CC(OC3O[C@H](COC(=O)\C=C\C4=CC=C(O)C(OC)=C4)[C@@H](O)[C@H](O)[C@H]3O)=C(O)C=C12)C([O-])=O)C(O)=O

InChI Identifier

InChI=1S/C34H34N2O16/c1-49-24-10-15(2-4-22(24)37)3-5-27(39)50-14-26-28(40)29(41)30(42)34(52-26)51-25-12-17-11-21(33(47)48)36(20(17)13-23(25)38)7-6-16-8-18(31(43)44)35-19(9-16)32(45)46/h2-8,10,12-13,19,21,26,28-30,34,40-42H,9,11,14H2,1H3,(H5,37,38,39,43,44,45,46,47,48)/t19-,21+,26-,28-,29+,30-,34?/m1/s1

InChI Key

BRMDRKOAVZEJCS-YCVPHGRYSA-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
Beta vulgaris	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as betacyanins and derivatives. These are organic compounds containing a glycoside of indolium-2-carboxylic acid attached, with the nitrogen ring of the indolium ring attached to an ethylpyridine-2,6-dicarboxylic acid derivative. Betacyanins are red nitrogenous pigments found in certain plants, such as beetroots.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Betalains

Sub Class

Betacyanins and derivatives

Direct Parent

Betacyanins and derivatives

Alternative Parents

Substituents

Betacyanin
Phenolic glycoside
Tetracarboxylic acid or derivatives
Cinnamic acid ester
Indolecarboxylic acid derivative
Indolecarboxylic acid
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
O-glycosyl compound
Glycosyl compound
Alpha-amino acid or derivatives
Alpha-amino acid
Methoxyphenol
D-alpha-amino acid
L-alpha-amino acid
Indole or derivatives
Anisole
Methoxybenzene
Styrene
Phenol ether
Phenoxy compound
Fatty acid ester
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Tetrahydropyridine
Monocyclic benzene moiety
Fatty acyl
Hydropyridine
Benzenoid
Monosaccharide
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Shiff base
Carboxylic acid ester
Secondary alcohol
Carboxylic acid salt
Amino acid
Amino acid or derivatives
Organic 1,3-dipolar compound
Organoheterocyclic compound
Acetal
Propargyl-type 1,3-dipolar organic compound
Azacycle
Ether
Enamine
Secondary aliphatic amine
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Polyol
Secondary amine
Amine
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic nitrogen compound
Organic oxide
Organic salt
Organic oxygen compound
Organic zwitterion
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.46	ALOGPS
logP	-2.8	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	1.46	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	284.91 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	197.72 m³·mol⁻¹	ChemAxon
Polarizability	70.97 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-2-carboxy-1-{2-[(2r)-2-carboxy-6-carboxylato-2,3-dihydro-1h-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1h-1λ⁵-indol-1-ylium (NP0218028)

MOL for NP0218028 ((2s)-2-carboxy-1-{2-[(2r)-2-carboxy-6-carboxylato-2,3-dihydro-1h-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1h-1λ⁵-indol-1-ylium)

3D MOL for NP0218028 ((2s)-2-carboxy-1-{2-[(2r)-2-carboxy-6-carboxylato-2,3-dihydro-1h-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1h-1λ⁵-indol-1-ylium)

3D SDF for NP0218028 ((2s)-2-carboxy-1-{2-[(2r)-2-carboxy-6-carboxylato-2,3-dihydro-1h-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1h-1λ⁵-indol-1-ylium)

3D-SDF for NP0218028 ((2s)-2-carboxy-1-{2-[(2r)-2-carboxy-6-carboxylato-2,3-dihydro-1h-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1h-1λ⁵-indol-1-ylium)

PDB for NP0218028 ((2s)-2-carboxy-1-{2-[(2r)-2-carboxy-6-carboxylato-2,3-dihydro-1h-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1h-1λ⁵-indol-1-ylium)

3D PDB for NP0218028 ((2s)-2-carboxy-1-{2-[(2r)-2-carboxy-6-carboxylato-2,3-dihydro-1h-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1h-1λ⁵-indol-1-ylium)

SMILES for NP0218028 ((2s)-2-carboxy-1-{2-[(2r)-2-carboxy-6-carboxylato-2,3-dihydro-1h-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1h-1λ⁵-indol-1-ylium)

INCHI for NP0218028 ((2s)-2-carboxy-1-{2-[(2r)-2-carboxy-6-carboxylato-2,3-dihydro-1h-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1h-1λ⁵-indol-1-ylium)

Structure for NP0218028 ((2s)-2-carboxy-1-{2-[(2r)-2-carboxy-6-carboxylato-2,3-dihydro-1h-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1h-1λ⁵-indol-1-ylium)

3D Structure for NP0218028 ((2s)-2-carboxy-1-{2-[(2r)-2-carboxy-6-carboxylato-2,3-dihydro-1h-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1h-1λ⁵-indol-1-ylium)