NP-MRD: Showing NP-Card for (2s)-2-carboxy-1-{2-[(2r)-2,6-dicarboxy-2,3-dihydro-1h-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[(sulfonatooxy)methyl]oxan-2-yl]oxy}-2,3-dihydro-1h-1λ⁵-indol-1-ylium (NP0195690)

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Record Information

Version

2.0

Created at

2022-09-04 13:36:10 UTC

Updated at

2022-09-04 13:36:10 UTC

NP-MRD ID

NP0195690

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2-carboxy-1-{2-[(2r)-2,6-dicarboxy-2,3-dihydro-1h-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[(sulfonatooxy)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}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-2,3-dihydro-1H-1λ⁵-indol-1-ylium-6-olate 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)-2,6-dicarboxy-2,3-dihydro-1h-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[(sulfonatooxy)methyl]oxan-2-yl]oxy}-2,3-dihydro-1h-1λ⁵-indol-1-ylium is found in Beta vulgaris and Phytolacca acinosa. 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}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-2,3-dihydro-1H-1λ⁵-indol-1-ylium-6-olate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

Prebetanin
  Mrv1652311121814112D          

 43 46  0  0  1  0            999 V2000
   15.5233   -5.7241    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3923   -9.4361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1049   -8.2011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3746  -11.0837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9598   -8.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9598   -6.9662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3923   -6.1405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0215   -9.5701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0215  -11.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8178   -6.1335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9553   -6.5197    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.2459   -5.3492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2221   -4.9981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5763  -15.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8601  -14.2593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1540  -14.2593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4378  -15.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2926  -10.9532    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   17.0089  -14.6757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5128  -10.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5198   -9.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7865  -10.2899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0979   -9.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3032   -9.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8141   -9.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0909  -10.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7965  -11.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3958   -8.6139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6761   -8.2011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6761   -7.3790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1049   -7.3754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3923   -6.9625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2926  -11.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6087  -10.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0089  -12.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8211   -6.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0089  -13.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2926  -13.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7215  -13.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2926  -14.2593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7215  -14.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5763  -14.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4378  -14.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  2  0  0  0  0
  1 13  2  0  0  0  0
  2 23  1  0  0  0  0
 28  2  1  1  0  0  0
  3 28  1  0  0  0  0
  3 31  1  0  0  0  0
  4 26  1  0  0  0  0
 29  5  1  6  0  0  0
 30  6  1  1  0  0  0
 32  7  1  6  0  0  0
  8 34  2  0  0  0  0
  9 34  1  0  0  0  0
 10 36  1  0  0  0  0
 14 42  2  0  0  0  0
 15 42  1  0  0  0  0
 16 43  2  0  0  0  0
 17 43  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 18 33  2  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  2  0  0  0  0
 20 27  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 34  1  1  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
 31 36  1  1  0  0  0
 33 35  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  2  0  0  0  0
 40 42  1  1  0  0  0
 41 43  1  0  0  0  0
M  CHG  2  11  -1  18   1
M  END

     RDKit          3D

 69 72  0  0  0  0  0  0  0  0999 V2000
   10.1889    0.9009    0.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2137    0.1267    0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4355   -1.2284    0.1763 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8887    0.6895    0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8732   -0.1491   -0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5016    0.3835   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4717   -0.3835   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1239    0.0983   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362   -0.7380    0.0601 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.7471   -0.4254   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1025    0.7008   -0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2692    0.7762   -0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9177    1.8893   -1.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0694   -0.2480    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4363   -0.1265    0.0262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3933   -1.0226    0.5084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1078   -1.4826   -0.5693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3563   -1.0027   -0.7666 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4679    0.4262   -1.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8174    0.6629   -2.3791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0243    2.3085   -2.7285 S   0  0  0  0  0  6  0  0  0  0  0  0
   -6.0617    3.0483   -1.4278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8935    2.8473   -3.5417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5050    2.4645   -3.5139 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.2101   -1.3154    0.4269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0809   -2.6930    0.6769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6479   -0.5919    1.6035 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3121    0.6574    1.6631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1816   -0.4263    1.6218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7103   -0.8896    2.8750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3754   -1.3248    0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -1.4492    0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9073   -2.5223    0.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646   -2.1317    0.4151 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4990   -2.9124   -0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5495   -2.2978   -1.9161 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6634   -4.2961   -0.8058 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3762    1.8001   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3026    2.5584    0.4147 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1473    4.0031    0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1337    4.7061   -0.0447 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9416    4.6081    0.5123 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6307    2.0860    0.1395 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9129   -1.8209   -0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9907   -1.2238   -0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442   -1.4430    0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8199    1.0932   -0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6969    1.4956   -0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9197    1.9558   -1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8717   -1.9100    0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7996   -1.6064   -1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0548    1.0902   -0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5608    0.6214   -1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2774   -1.0372    0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7104   -3.1574   -0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0306   -1.1334    2.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0328    1.0761    2.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9518    0.6797    1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7458   -1.8803    2.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9204   -2.1585    0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393   -2.5758    2.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6436   -3.5210    0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0678   -2.2948    1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450   -4.7741    0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8351    1.8919   -1.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3830    2.2303   -0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0236    2.1640    1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5994    5.4066    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4135    2.7469   -0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 27  1  0
 27 25  1  0
 25 26  1  0
 25 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 24  1  0
 21 22  2  0
 21 23  2  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 14 31  2  0
 31 32  1  0
 32 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 10  9  1  0
  9  8  2  0
  8  7  1  0
  7  6  2  0
  6 38  1  0
 38 39  1  0
 39 43  1  0
 43  4  1  0
  4  5  2  0
  4  2  1  0
  2  3  1  0
  2  1  2  0
 39 40  1  0
 40 42  1  0
 40 41  2  0
  9 34  1  0
 34 33  1  0
 34 35  1  0
 35 37  1  0
 35 36  2  0
 16 29  1  0
 29 30  1  0
 29 27  1  0
 12 14  1  0
  5  6  1  0
 33 32  1  0
 28 57  1  0
 27 56  1  1
 25 54  1  6
 26 55  1  0
 18 51  1  6
 19 52  1  0
 19 53  1  0
 16 50  1  1
 31 60  1  0
 11 48  1  0
 13 49  1  0
  8 47  1  0
  7 46  1  0
 38 65  1  0
 38 66  1  0
 39 67  1  1
 43 69  1  0
  5 45  1  0
  3 44  1  0
 42 68  1  0
 34 63  1  1
 33 61  1  0
 33 62  1  0
 37 64  1  0
 29 58  1  1
 30 59  1  0
M  CHG  2   9   1  24  -1
M  END

Prebetanin
  Mrv1652311121814112D          

 43 46  0  0  1  0            999 V2000
   15.5233   -5.7241    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3923   -9.4361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1049   -8.2011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3746  -11.0837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9598   -8.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9598   -6.9662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3923   -6.1405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0215   -9.5701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0215  -11.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8178   -6.1335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9553   -6.5197    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.2459   -5.3492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2221   -4.9981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5763  -15.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8601  -14.2593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1540  -14.2593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4378  -15.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2926  -10.9532    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   17.0089  -14.6757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5128  -10.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5198   -9.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7865  -10.2899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0979   -9.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3032   -9.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8141   -9.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0909  -10.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7965  -11.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3958   -8.6139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6761   -8.2011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6761   -7.3790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1049   -7.3754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3923   -6.9625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2926  -11.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6087  -10.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0089  -12.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8211   -6.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0089  -13.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2926  -13.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7215  -13.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2926  -14.2593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7215  -14.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5763  -14.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4378  -14.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  2  0  0  0  0
  1 13  2  0  0  0  0
  2 23  1  0  0  0  0
 28  2  1  1  0  0  0
  3 28  1  0  0  0  0
  3 31  1  0  0  0  0
  4 26  1  0  0  0  0
 29  5  1  6  0  0  0
 30  6  1  1  0  0  0
 32  7  1  6  0  0  0
  8 34  2  0  0  0  0
  9 34  1  0  0  0  0
 10 36  1  0  0  0  0
 14 42  2  0  0  0  0
 15 42  1  0  0  0  0
 16 43  2  0  0  0  0
 17 43  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 18 33  2  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  2  0  0  0  0
 20 27  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 34  1  1  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
 31 36  1  1  0  0  0
 33 35  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  2  0  0  0  0
 40 42  1  1  0  0  0
 41 43  1  0  0  0  0
M  CHG  2  11  -1  18   1
M  END
> <DATABASE_ID>
NP0195690

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1[C@H](O)[C@@H](COS([O-])(=O)=O)O[C@@H](OC2=CC3=C(C=C2O)\[N+](=C\C=C2/C[C@@H](NC(=C2)C(O)=O)C(O)=O)[C@@H](C3)C(O)=O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H26N2O16S/c27-15-7-13-10(6-16(15)41-24-20(30)19(29)18(28)17(42-24)8-40-43(37,38)39)5-14(23(35)36)26(13)2-1-9-3-11(21(31)32)25-12(4-9)22(33)34/h1-3,6-7,12,14,17-20,24,28-30H,4-5,8H2,(H5,27,31,32,33,34,35,36,37,38,39)/t12-,14+,17-,18-,19+,20-,24-/m1/s1

> <INCHI_KEY>
OZXPZOHWSFDUDY-RYGANQNKSA-N

> <FORMULA>
C24H26N2O16S

> <MOLECULAR_WEIGHT>
630.53

> <EXACT_MASS>
630.100303939

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
58.23138818805899

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
-3.3170309217493337

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.455473358451619

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3330234989560177

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678996045385902

> <JCHEM_POLAR_SURFACE_AREA>
292.74999999999994

> <JCHEM_REFRACTIVITY>
147.73879999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.97e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-NOV-18   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Prebetanin                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-NOV-18         0                                  
HETATM    1  S   UNK     0      28.977 -10.685   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0      24.999 -17.614   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      26.329 -15.309   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      24.966 -20.690   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      22.325 -16.086   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      22.325 -13.004   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      24.999 -11.462   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      33.640 -17.864   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      33.640 -20.538   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      27.660 -11.449   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      29.783 -12.170   0.000  0.00  0.00           O-1
HETATM   12  O   UNK     0      30.326  -9.985   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      28.415  -9.330   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      29.076 -28.936   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      27.739 -26.617   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      35.754 -26.617   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      34.417 -28.936   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      30.413 -20.446   0.000  0.00  0.00           N+1
HETATM   19  N   UNK     0      31.750 -27.395   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      28.957 -19.965   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      28.970 -18.431   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      31.335 -19.208   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.316 -18.404   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      30.433 -17.956   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      27.653 -17.647   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      26.303 -19.939   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      27.620 -20.716   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      25.005 -16.079   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      23.662 -15.309   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      23.662 -13.774   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      26.329 -13.767   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      24.999 -12.997   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      30.413 -21.987   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      32.870 -19.201   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      31.750 -22.764   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      27.666 -12.997   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      31.750 -24.312   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      30.413 -25.076   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      33.080 -25.076   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      30.413 -26.617   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      33.080 -26.617   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      29.076 -27.395   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      34.417 -27.395   0.000  0.00  0.00           C+0
CONECT    1   10   11   12   13                                             
CONECT    2   23   28                                                       
CONECT    3   28   31                                                       
CONECT    4   26                                                            
CONECT    5   29                                                            
CONECT    6   30                                                            
CONECT    7   32                                                            
CONECT    8   34                                                            
CONECT    9   34                                                            
CONECT   10    1   36                                                       
CONECT   11    1                                                            
CONECT   12    1                                                            
CONECT   13    1                                                            
CONECT   14   42                                                            
CONECT   15   42                                                            
CONECT   16   43                                                            
CONECT   17   43                                                            
CONECT   18   20   22   33                                                  
CONECT   19   40   41                                                       
CONECT   20   18   21   27                                                  
CONECT   21   20   24   25                                                  
CONECT   22   18   24   34                                                  
CONECT   23    2   25   26                                                  
CONECT   24   21   22                                                       
CONECT   25   21   23                                                       
CONECT   26    4   23   27                                                  
CONECT   27   20   26                                                       
CONECT   28    2    3   29                                                  
CONECT   29    5   28   30                                                  
CONECT   30    6   29   32                                                  
CONECT   31    3   32   36                                                  
CONECT   32    7   30   31                                                  
CONECT   33   18   35                                                       
CONECT   34    8    9   22                                                  
CONECT   35   33   37                                                       
CONECT   36   10   31                                                       
CONECT   37   35   38   39                                                  
CONECT   38   37   40                                                       
CONECT   39   37   41                                                       
CONECT   40   19   38   42                                                  
CONECT   41   19   39   43                                                  
CONECT   42   14   15   40                                                  
CONECT   43   16   17   41                                                  
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

View in JSmol

Synonyms

Value	Source
(2S)-2-Carboxy-1-{2-[(2R)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-2,3-dihydro-1H-1-indol-1-ylium-6-olic acid	Generator
(2S)-2-Carboxy-1-{2-[(2R)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(sulphooxy)methyl]oxan-2-yl]oxy}-2,3-dihydro-1H-1-indol-1-ylium-6-olate	Generator
(2S)-2-Carboxy-1-{2-[(2R)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(sulphooxy)methyl]oxan-2-yl]oxy}-2,3-dihydro-1H-1-indol-1-ylium-6-olic acid	Generator
(2S)-2-Carboxy-1-{2-[(2R)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-2,3-dihydro-1H-1λ⁵-indol-1-ylium-6-olic acid	Generator
(2S)-2-Carboxy-1-{2-[(2R)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(sulphooxy)methyl]oxan-2-yl]oxy}-2,3-dihydro-1H-1λ⁵-indol-1-ylium-6-olate	Generator
(2S)-2-Carboxy-1-{2-[(2R)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(sulphooxy)methyl]oxan-2-yl]oxy}-2,3-dihydro-1H-1λ⁵-indol-1-ylium-6-olic acid	Generator

Chemical Formula

C₂₄H₂₆N₂O₁₆S

Average Mass

630.5300 Da

Monoisotopic Mass

630.10030 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

O[C@H]1[C@H](O)[C@@H](COS([O-])(=O)=O)O[C@@H](OC2=CC3=C(C=C2O)\[N+](=C\C=C2/C[C@@H](NC(=C2)C(O)=O)C(O)=O)[C@@H](C3)C(O)=O)[C@@H]1O

InChI Identifier

InChI=1S/C24H26N2O16S/c27-15-7-13-10(6-16(15)41-24-20(30)19(29)18(28)17(42-24)8-40-43(37,38)39)5-14(23(35)36)26(13)2-1-9-3-11(21(31)32)25-12(4-9)22(33)34/h1-3,6-7,12,14,17-20,24,28-30H,4-5,8H2,(H5,27,31,32,33,34,35,36,37,38,39)/t12-,14+,17-,18-,19+,20-,24-/m1/s1

InChI Key

OZXPZOHWSFDUDY-RYGANQNKSA-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
Phytolacca acinosa	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
Hexose monosaccharide
Indolecarboxylic acid
Indolecarboxylic acid derivative
Glycosyl compound
O-glycosyl compound
Alpha-amino acid
Monosaccharide sulfate
Alpha-amino acid or derivatives
L-alpha-amino acid
D-alpha-amino acid
Tricarboxylic acid or derivatives
Indole or derivatives
1-hydroxy-2-unsubstituted benzenoid
Tetrahydropyridine
Hydropyridine
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Oxane
Sulfate-ester
Monosaccharide
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Amino acid or derivatives
Amino acid
Shiff base
Secondary alcohol
Secondary amine
Polyol
Acetal
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Enamine
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxide
Alcohol
Hydrocarbon derivative
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Amine
Organic oxygen compound
Organic zwitterion
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

glycoside (CHEBI:8367 )
betalain (CHEBI:8367 )
Betacyanins (C08567 )

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	0.07	ALOGPS
logP	-3.3	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	292.75 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	147.74 m³·mol⁻¹	ChemAxon
Polarizability	58.23 Å³	ChemAxon
Number of Rings	4	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

C00001606

Chemspider ID

Not Available

KEGG Compound ID

C08567

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

441640

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)-2,6-dicarboxy-2,3-dihydro-1h-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[(sulfonatooxy)methyl]oxan-2-yl]oxy}-2,3-dihydro-1h-1λ⁵-indol-1-ylium (NP0195690)

MOL for NP0195690 ((2s)-2-carboxy-1-{2-[(2r)-2,6-dicarboxy-2,3-dihydro-1h-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[(sulfonatooxy)methyl]oxan-2-yl]oxy}-2,3-dihydro-1h-1λ⁵-indol-1-ylium)

3D MOL for NP0195690 ((2s)-2-carboxy-1-{2-[(2r)-2,6-dicarboxy-2,3-dihydro-1h-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[(sulfonatooxy)methyl]oxan-2-yl]oxy}-2,3-dihydro-1h-1λ⁵-indol-1-ylium)

3D SDF for NP0195690 ((2s)-2-carboxy-1-{2-[(2r)-2,6-dicarboxy-2,3-dihydro-1h-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[(sulfonatooxy)methyl]oxan-2-yl]oxy}-2,3-dihydro-1h-1λ⁵-indol-1-ylium)

3D-SDF for NP0195690 ((2s)-2-carboxy-1-{2-[(2r)-2,6-dicarboxy-2,3-dihydro-1h-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[(sulfonatooxy)methyl]oxan-2-yl]oxy}-2,3-dihydro-1h-1λ⁵-indol-1-ylium)

PDB for NP0195690 ((2s)-2-carboxy-1-{2-[(2r)-2,6-dicarboxy-2,3-dihydro-1h-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[(sulfonatooxy)methyl]oxan-2-yl]oxy}-2,3-dihydro-1h-1λ⁵-indol-1-ylium)

3D PDB for NP0195690 ((2s)-2-carboxy-1-{2-[(2r)-2,6-dicarboxy-2,3-dihydro-1h-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[(sulfonatooxy)methyl]oxan-2-yl]oxy}-2,3-dihydro-1h-1λ⁵-indol-1-ylium)

SMILES for NP0195690 ((2s)-2-carboxy-1-{2-[(2r)-2,6-dicarboxy-2,3-dihydro-1h-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[(sulfonatooxy)methyl]oxan-2-yl]oxy}-2,3-dihydro-1h-1λ⁵-indol-1-ylium)

INCHI for NP0195690 ((2s)-2-carboxy-1-{2-[(2r)-2,6-dicarboxy-2,3-dihydro-1h-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[(sulfonatooxy)methyl]oxan-2-yl]oxy}-2,3-dihydro-1h-1λ⁵-indol-1-ylium)

Structure for NP0195690 ((2s)-2-carboxy-1-{2-[(2r)-2,6-dicarboxy-2,3-dihydro-1h-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[(sulfonatooxy)methyl]oxan-2-yl]oxy}-2,3-dihydro-1h-1λ⁵-indol-1-ylium)

3D Structure for NP0195690 ((2s)-2-carboxy-1-{2-[(2r)-2,6-dicarboxy-2,3-dihydro-1h-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[(sulfonatooxy)methyl]oxan-2-yl]oxy}-2,3-dihydro-1h-1λ⁵-indol-1-ylium)