NP-MRD: Showing NP-Card for [3-ethenyl-5-({[4-(methoxycarbonyl)-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-6-yl]oxy}carbonyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2h-pyran-4-yl]acetic acid (NP0306873)

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Record Information

Version

2.0

Created at

2022-09-10 23:37:32 UTC

Updated at

2022-09-10 23:37:32 UTC

NP-MRD ID

NP0306873

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[3-ethenyl-5-({[4-(methoxycarbonyl)-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-6-yl]oxy}carbonyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2h-pyran-4-yl]acetic acid

Description

2-[3-Ethenyl-5-({[4-(methoxycarbonyl)-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-6-yl]oxy}carbonyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]acetic acid belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton. [3-ethenyl-5-({[4-(methoxycarbonyl)-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-6-yl]oxy}carbonyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2h-pyran-4-yl]acetic acid is found in Strychnos axillaris. Based on a literature review very few articles have been published on 2-[3-ethenyl-5-({[4-(methoxycarbonyl)-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-6-yl]oxy}carbonyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]acetic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112201372D          

 53 57  0  0  0  0            999 V2000
   -3.8837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    0.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212    0.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3587    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7712    2.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337    2.8744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    2.8744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    1.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    0.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -2.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -2.1269    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 35 44  1  0  0  0  0
 44 45  1  0  0  0  0
 33 46  1  0  0  0  0
 25 46  1  0  0  0  0
 46 47  1  0  0  0  0
 23 47  1  0  0  0  0
 47 48  1  0  0  0  0
 19 49  1  0  0  0  0
  3 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
M  END

     RDKit          3D

 99103  0  0  0  0  0  0  0  0999 V2000
   -5.8920   -1.6697    2.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2495   -2.1069    1.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2618   -1.2888    1.1289 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9402   -1.9515    1.1135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2375   -2.0605    2.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0324   -2.7421    3.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2307   -2.1560    4.5540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5849   -3.9949    3.2890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455   -1.2591    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975   -0.8253    0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0741   -0.9608    1.4687 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0631   -0.1697   -0.6139 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3601    0.2595   -0.3627 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4626    1.7849   -0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734    2.0251   -0.5574 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3772    2.5587    0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2743    3.9993    1.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8599    4.7762    0.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130    4.5462    2.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468    5.8921    2.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8124    1.7429    1.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9082    0.3601    1.4062 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4498    0.0833    0.0998 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7646    0.4315    0.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6824   -0.5453   -0.1988 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5694   -0.2681   -1.2385 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3211   -1.4238   -1.4451 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0444   -1.3902   -2.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7846   -2.5556   -2.9375 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2722   -1.6388   -0.2932 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0397   -2.7642   -0.5724 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4026   -1.8458    0.9426 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1728   -2.0914    2.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5518   -0.6018    1.0725 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6420   -0.7205    2.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5766    0.7328   -0.9598 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4161   -0.1616   -1.3228 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0439    0.1251   -2.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5646   -1.0511   -1.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8960   -1.4988   -1.2783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8422   -1.1599   -0.2675 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3201    0.1150   -0.5064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7122    0.1558   -0.7227 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8794    0.6846   -1.9814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2157    0.8477   -2.2912 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0061   -0.4484   -2.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3258   -0.0965   -2.6249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9050    1.9227   -1.4841 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1454    1.5274   -0.9956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9445    2.3065   -0.3739 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9005    3.0185   -0.9474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3674    1.0758    0.2853 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3971    0.4005    0.9216 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5959   -2.2998    3.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4303   -3.1076    1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1344   -0.2819    1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0906   -3.0198    0.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8915   -1.0535    2.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3328   -2.7088    2.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1266   -4.8065    2.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980    0.0004    0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9297    2.0963   -1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0225    2.2227    0.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1199    2.7737   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427    6.0241    3.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020    6.5687    1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838    6.2227    2.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878    2.1594    2.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3578   -1.0080   -0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3192   -1.5676   -0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6105   -2.2764   -1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3011   -1.3606   -3.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7267   -0.5245   -2.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3378   -2.4614   -3.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9274   -0.7524   -0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3921   -3.1997    0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7141   -2.6832    0.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5427   -2.4611    2.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1386    0.3138    1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2250   -1.6180    2.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1705    0.8242   -1.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7464   -1.2143   -1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0878    0.6510   -2.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0441   -0.8214   -3.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9763   -0.5738   -1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6834   -1.8642   -0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1433   -0.8504   -0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3100    1.1865   -3.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6368   -1.0509   -3.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9691   -1.0047   -1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2821    0.5786   -3.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0072    2.8216   -2.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4055    2.0114   -0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4772    2.8900    0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
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 20 19  1  0
 19 17  1  0
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 12 10  1  0
 10 11  2  0
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 39 40  1  0
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 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
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  2  1  2  3
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 38 86  1  0
 13 62  1  1
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 39 87  1  0
 41 88  1  1
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 49 95  1  0
 50 96  1  1
 51 97  1  0
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 53 99  1  0
  3 57  1  1
  2 56  1  0
  1 54  1  0
  1 55  1  0
  4 58  1  6
  5 59  1  0
  5 60  1  0
  8 61  1  0
M  END


  Mrv1652309112201372D          

 53 57  0  0  0  0            999 V2000
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    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -2.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -2.1269    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 35 44  1  0  0  0  0
 44 45  1  0  0  0  0
 33 46  1  0  0  0  0
 25 46  1  0  0  0  0
 46 47  1  0  0  0  0
 23 47  1  0  0  0  0
 47 48  1  0  0  0  0
 19 49  1  0  0  0  0
  3 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0306873

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(CC12)OC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C=C)C1CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H46O20/c1-4-12-13(6-20(36)37)15(9-47-30(12)52-32-26(42)24(40)22(38)18(7-34)50-32)29(45)49-17-5-14-16(28(44)46-3)10-48-31(21(14)11(17)2)53-33-27(43)25(41)23(39)19(8-35)51-33/h4,9-14,17-19,21-27,30-35,38-43H,1,5-8H2,2-3H3,(H,36,37)

> <INCHI_KEY>
ZWQKSBAPLOZUOM-UHFFFAOYSA-N

> <FORMULA>
C33H46O20

> <MOLECULAR_WEIGHT>
762.711

> <EXACT_MASS>
762.258243881

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
73.85060029761964

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[3-ethenyl-5-({[4-(methoxycarbonyl)-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-6-yl]oxy}carbonyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]acetic acid

> <JCHEM_LOGP>
-2.8499033429999994

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.906908034807756

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9725770633651027

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810847615592584

> <JCHEM_POLAR_SURFACE_AREA>
307.11999999999995

> <JCHEM_REFRACTIVITY>
168.65910000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[3-ethenyl-5-({[4-(methoxycarbonyl)-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-6-yl]oxy}carbonyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -7.250  -2.637   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.710  -2.637   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.940  -1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.710   0.031   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -7.250   0.031   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -8.020   1.365   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -9.560   1.365   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -10.330   2.698   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -11.870   2.698   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0     -12.640   4.032   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -9.560   4.032   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0     -10.330   5.366   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -8.020   4.032   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -7.250   5.366   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -7.250   2.698   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.710   2.698   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -4.940   1.365   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.400   1.365   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.630   0.031   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.090   0.031   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.320   1.365   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.320  -1.303   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.924   1.777   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.590   2.547   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.258   2.547   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.258   4.087   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.258  -2.073   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.924  -4.383   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.258  -5.153   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.591  -4.383   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.925  -5.153   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.259  -4.383   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      11.592  -5.153   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.925  -6.693   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      10.259  -7.463   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       7.591  -7.463   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       7.591  -9.003   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.258  -6.693   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       4.924  -7.463   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.400  -1.303   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.630  -2.637   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -3.400  -3.970   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -2.630  -5.304   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -4.940  -3.970   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   49                                                  
CONECT    4    3    5   17                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    6   16                                                  
CONECT   16   15                                                            
CONECT   17    4   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   49                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   47                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   46                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29                                                            
CONECT   31   26   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   46                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   44                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   35   45                                                  
CONECT   45   44                                                            
CONECT   46   33   25   47                                                  
CONECT   47   46   23   48                                                  
CONECT   48   47                                                            
CONECT   49   19    3   50                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  114    0
END

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Synonyms

Value	Source
2-[3-Ethenyl-5-({[4-(methoxycarbonyl)-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-6-yl]oxy}carbonyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]acetate	Generator

Chemical Formula

C₃₃H₄₆O₂₀

Average Mass

762.7110 Da

Monoisotopic Mass

762.25824 Da

IUPAC Name

2-[3-ethenyl-5-({[4-(methoxycarbonyl)-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-6-yl]oxy}carbonyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]acetic acid

Traditional Name

[3-ethenyl-5-({[4-(methoxycarbonyl)-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-6-yl]oxy}carbonyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]acetic acid

CAS Registry Number

Not Available

SMILES

COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(CC12)OC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C=C)C1CC(O)=O

InChI Identifier

InChI=1S/C33H46O20/c1-4-12-13(6-20(36)37)15(9-47-30(12)52-32-26(42)24(40)22(38)18(7-34)50-32)29(45)49-17-5-14-16(28(44)46-3)10-48-31(21(14)11(17)2)53-33-27(43)25(41)23(39)19(8-35)51-33/h4,9-14,17-19,21-27,30-35,38-43H,1,5-8H2,2-3H3,(H,36,37)

InChI Key

ZWQKSBAPLOZUOM-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Strychnos axillaris	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Iridoid O-glycosides

Alternative Parents

Substituents

Iridoid o-glycoside
Glycosyl compound
Iridoid-skeleton
Secoiridoid-skeleton
O-glycosyl compound
Bicyclic monoterpenoid
Monoterpenoid
Tricarboxylic acid or derivatives
Monosaccharide
Oxane
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Primary alcohol
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	-2.8	ChemAxon
pKa (Strongest Acidic)	3.97	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	307.12 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	168.66 m³·mol⁻¹	ChemAxon
Polarizability	73.85 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

162958731

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [3-ethenyl-5-({[4-(methoxycarbonyl)-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-6-yl]oxy}carbonyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2h-pyran-4-yl]acetic acid (NP0306873)

MOL for NP0306873 ([3-ethenyl-5-({[4-(methoxycarbonyl)-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-6-yl]oxy}carbonyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2h-pyran-4-yl]acetic acid)

3D MOL for NP0306873 ([3-ethenyl-5-({[4-(methoxycarbonyl)-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-6-yl]oxy}carbonyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2h-pyran-4-yl]acetic acid)

3D SDF for NP0306873 ([3-ethenyl-5-({[4-(methoxycarbonyl)-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-6-yl]oxy}carbonyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2h-pyran-4-yl]acetic acid)

3D-SDF for NP0306873 ([3-ethenyl-5-({[4-(methoxycarbonyl)-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-6-yl]oxy}carbonyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2h-pyran-4-yl]acetic acid)

PDB for NP0306873 ([3-ethenyl-5-({[4-(methoxycarbonyl)-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-6-yl]oxy}carbonyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2h-pyran-4-yl]acetic acid)

3D PDB for NP0306873 ([3-ethenyl-5-({[4-(methoxycarbonyl)-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-6-yl]oxy}carbonyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2h-pyran-4-yl]acetic acid)

SMILES for NP0306873 ([3-ethenyl-5-({[4-(methoxycarbonyl)-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-6-yl]oxy}carbonyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2h-pyran-4-yl]acetic acid)

INCHI for NP0306873 ([3-ethenyl-5-({[4-(methoxycarbonyl)-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-6-yl]oxy}carbonyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2h-pyran-4-yl]acetic acid)

Structure for NP0306873 ([3-ethenyl-5-({[4-(methoxycarbonyl)-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-6-yl]oxy}carbonyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2h-pyran-4-yl]acetic acid)

3D Structure for NP0306873 ([3-ethenyl-5-({[4-(methoxycarbonyl)-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-6-yl]oxy}carbonyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2h-pyran-4-yl]acetic acid)