NP-MRD: Showing NP-Card for methyl (2r,3'as,7'r,7'ar)-7'-{[(2r,3r,4s,5s,6r)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-4-[(1s)-1-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}ethyl]-5-oxo-3'a,6',7',7'a-tetrahydrospiro[furan-2,1'-indene]-4'-carboxylate (NP0195925)

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Record Information

Version

2.0

Created at

2022-09-04 13:53:26 UTC

Updated at

2022-09-04 13:53:26 UTC

NP-MRD ID

NP0195925

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (2r,3'as,7'r,7'ar)-7'-{[(2r,3r,4s,5s,6r)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-4-[(1s)-1-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}ethyl]-5-oxo-3'a,6',7',7'a-tetrahydrospiro[furan-2,1'-indene]-4'-carboxylate

Description

Methyl (2R,3'aS,7'R,7'aR)-7'-{[(2R,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-4-[(1S)-1-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}ethyl]-5-oxo-3'a,6',7',7'a-tetrahydro-5H-spiro[furan-2,1'-indene]-4'-carboxylate belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. methyl (2r,3'as,7'r,7'ar)-7'-{[(2r,3r,4s,5s,6r)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-4-[(1s)-1-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}ethyl]-5-oxo-3'a,6',7',7'a-tetrahydrospiro[furan-2,1'-indene]-4'-carboxylate is found in Plumeria obtusa. Based on a literature review very few articles have been published on methyl (2R,3'aS,7'R,7'aR)-7'-{[(2R,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-4-[(1S)-1-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}ethyl]-5-oxo-3'a,6',7',7'a-tetrahydro-5H-spiro[furan-2,1'-indene]-4'-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042215532D          

 47 51  0  0  1  0            999 V2000
    5.8135    4.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3069    3.8140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6176    3.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4348    2.9366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1110    2.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4217    1.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151    0.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0979    1.0962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5913    0.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9020   -0.3192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7192   -0.4323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0299   -1.1966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8471   -1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3536   -0.6586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0430    0.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5495    0.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2258    0.2188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5233   -1.8478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8339   -2.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7061   -1.7347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1995   -2.3859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3954   -0.9704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5782   -0.8573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7872    1.8605    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2938    2.5117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8310    3.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0385    2.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0114    2.1410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9843    1.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918    1.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9112    0.3116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4429   -0.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991    0.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8185   -0.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502   -1.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0064   -0.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2742   -1.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0863   -1.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3669   -2.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1790   -2.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7107   -1.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5228   -2.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4301   -1.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6180   -1.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290    1.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9045    1.7975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2356    2.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  1  0  0  0
  8 24  1  0  0  0  0
 24 25  1  6  0  0  0
  5 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 38 44  1  0  0  0  0
 30 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 28 47  1  1  0  0  0
M  END

     RDKit          3D

 83 87  0  0  0  0  0  0  0  0999 V2000
   -1.4542   -7.8647    0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5686   -6.5185    0.1623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680   -5.5232    1.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665   -5.8512    2.3346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6849   -4.1381    0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904   -3.8530   -0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9167   -2.5155   -1.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947   -1.3995   -0.1833 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2942   -0.9507    0.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4972    0.3719   -0.3214 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8680    1.0962    0.8301 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6116    2.7123    1.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9110    4.0688    0.8734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0816    4.6792    1.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4331    6.0862    0.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8806    3.9742    2.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2988    2.7804   -0.8510 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0342    3.1820   -1.3355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9522    1.7729   -1.7508 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3401    1.9649   -1.8150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7041    0.3960   -1.2364 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6213   -0.5591   -2.2457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3756   -1.6917    1.1361 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6858   -3.0561    1.6983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5707   -3.2539    2.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4259   -2.4112    2.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0948   -1.5254    1.2443 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8952   -1.8586    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6647   -0.8327   -0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6495   -0.7243   -1.3551 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6865   -1.9965   -2.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280   -0.5292   -0.8331 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7075    0.5736   -1.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2433    1.4363   -1.9094 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0593    0.7180   -0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7553    1.7829   -0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    2.0235   -0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7358    3.1850   -0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9999    3.4870   -0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6054    2.6030    0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8815    2.9210    1.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3974    0.2330    0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4310   -0.2065    1.6313 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0244   -2.3760   -1.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4425   -0.5178   -0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6202    0.8748   -0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5286    3.0593    1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5637    2.5603    2.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4256    2.0989    0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3097    6.0369    0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6184   -4.0164    3.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8892   -2.7805   -0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9366   -1.9363   -2.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5852   -2.9082   -1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825   -2.0705   -2.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4357   -0.0456    0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2898    2.5041   -1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2261    3.8618   -1.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5103    4.3852   -0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0111    3.4671    1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4551    0.7601    1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2412    0.2427    0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 11 12  1  0
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 20 22  1  0
 22 23  1  0
  8 24  1  0
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 25  5  1  0
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 44 38  1  0
 22 10  1  0
 28 24  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  6 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  6
 10 55  1  6
 12 56  1  1
 13 57  1  0
 13 58  1  0
 16 59  1  0
 16 60  1  0
 16 61  1  0
 18 62  1  1
 19 63  1  0
 20 64  1  6
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 22 66  1  1
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 25 69  1  1
 26 70  1  0
 27 71  1  0
 29 72  1  0
 31 73  1  6
 32 74  1  0
 32 75  1  0
 32 76  1  0
 36 77  1  0
 37 78  1  0
 39 79  1  0
 40 80  1  0
 42 81  1  0
 43 82  1  0
 44 83  1  0
M  END


  Mrv1652309042215532D          

 47 51  0  0  1  0            999 V2000
    5.8135    4.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3069    3.8140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6176    3.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4348    2.9366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1110    2.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4217    1.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151    0.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0979    1.0962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5913    0.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9020   -0.3192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7192   -0.4323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0299   -1.1966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8471   -1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3536   -0.6586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0430    0.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5495    0.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2258    0.2188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5233   -1.8478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8339   -2.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7061   -1.7347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1995   -2.3859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3954   -0.9704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5782   -0.8573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7872    1.8605    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2938    2.5117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8310    3.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0385    2.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0114    2.1410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9843    1.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918    1.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9112    0.3116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4429   -0.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991    0.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8185   -0.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502   -1.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0064   -0.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2742   -1.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0863   -1.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3669   -2.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1790   -2.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7107   -1.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5228   -2.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4301   -1.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6180   -1.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290    1.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9045    1.7975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2356    2.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  1  0  0  0
  8 24  1  0  0  0  0
 24 25  1  6  0  0  0
  5 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 38 44  1  0  0  0  0
 30 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 28 47  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0195925

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=CC[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@]21OC(=O)C(=C1)[C@H](C)OC(=O)\C=C\C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H36O14/c1-16(44-25(36)11-6-18-4-7-19(35)8-5-18)22-14-33(47-31(22)41)13-12-20-21(30(40)42-3)9-10-23(26(20)33)45-32-29(39)28(38)27(37)24(46-32)15-43-17(2)34/h4-9,11-14,16,20,23-24,26-29,32,35,37-39H,10,15H2,1-3H3/b11-6+/t16-,20+,23+,24+,26+,27+,28-,29+,32+,33+/m0/s1

> <INCHI_KEY>
YEQQQZDOAZKMHA-ZUAUVWPZSA-N

> <FORMULA>
C33H36O14

> <MOLECULAR_WEIGHT>
656.637

> <EXACT_MASS>
656.210505839

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
65.51384522857127

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2R,3'aS,7'R,7'aR)-7'-{[(2R,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-4-[(1S)-1-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}ethyl]-5-oxo-3'a,6',7',7'a-tetrahydro-5H-spiro[furan-2,1'-indene]-4'-carboxylate

> <JCHEM_LOGP>
1.7256426440000006

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.212750218334516

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.397898489228865

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490850057380513

> <JCHEM_POLAR_SURFACE_AREA>
204.57999999999996

> <JCHEM_REFRACTIVITY>
162.0524

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2R,3'aS,7'R,7'aR)-7'-{[(2R,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-4-[(1S)-1-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}ethyl]-5-oxo-3'a,6',7',7'a-tetrahydrospiro[furan-2,1'-indene]-4'-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      10.852   8.335   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.906   7.119   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.486   5.693   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      12.012   5.482   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.541   4.477   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.120   3.051   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.175   1.835   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.649   2.046   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.704   0.831   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.284  -0.596   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.809  -0.807   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.389  -2.234   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.915  -2.445   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.860  -1.229   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      11.280   0.197   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.226   1.413   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.755   0.408   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.443  -3.449   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.023  -4.876   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.918  -3.238   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.972  -4.454   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.338  -1.811   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.813  -1.600   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.070   3.473   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.015   4.688   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.151   5.963   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.672   5.536   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.621   3.997   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.571   2.457   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.091   2.030   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.568   0.582   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.560  -0.596   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.052   0.311   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.528  -1.137   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.520  -2.315   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.012  -1.408   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.512  -2.856   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.028  -3.127   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.552  -4.575   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.068  -4.845   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.060  -3.668   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -6.576  -3.938   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -4.536  -2.220   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.020  -1.949   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.228   3.305   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       1.688   3.355   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       4.173   4.520   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   25                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   24                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   22                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   12   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   10   23                                                  
CONECT   23   22                                                            
CONECT   24    8   25   28                                                  
CONECT   25   24    5   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   24   29   47                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   45                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   44                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   38                                                       
CONECT   45   30   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   28                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

View in JSmol

Synonyms

Value	Source
Methyl (2R,3'as,7'r,7'ar)-7'-{[(2R,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-4-[(1S)-1-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}ethyl]-5-oxo-3'a,6',7',7'a-tetrahydro-5H-spiro[furan-2,1'-indene]-4'-carboxylic acid	Generator

Chemical Formula

C₃₃H₃₆O₁₄

Average Mass

656.6370 Da

Monoisotopic Mass

656.21051 Da

IUPAC Name

methyl (2R,3'aS,7'R,7'aR)-7'-{[(2R,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-4-[(1S)-1-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}ethyl]-5-oxo-3'a,6',7',7'a-tetrahydro-5H-spiro[furan-2,1'-indene]-4'-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CC[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@]21OC(=O)C(=C1)[C@H](C)OC(=O)\C=C\C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C33H36O14/c1-16(44-25(36)11-6-18-4-7-19(35)8-5-18)22-14-33(47-31(22)41)13-12-20-21(30(40)42-3)9-10-23(26(20)33)45-32-29(39)28(38)27(37)24(46-32)15-43-17(2)34/h4-9,11-14,16,20,23-24,26-29,32,35,37-39H,10,15H2,1-3H3/b11-6+/t16-,20+,23+,24+,26+,27+,28-,29+,32+,33+/m0/s1

InChI Key

YEQQQZDOAZKMHA-ZUAUVWPZSA-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
Plumeria obtusa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Coumaric acid ester
Tetracarboxylic acid or derivatives
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
Styrene
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Monosaccharide
Oxane
Benzenoid
2-furanone
Methyl ester
Dihydrofuran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Lactone
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Acetal
Organic oxide
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxygen 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	1.73	ChemAxon
pKa (Strongest Acidic)	9.4	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	204.58 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	162.05 m³·mol⁻¹	ChemAxon
Polarizability	65.51 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

163185980

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (2r,3'as,7'r,7'ar)-7'-{[(2r,3r,4s,5s,6r)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-4-[(1s)-1-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}ethyl]-5-oxo-3'a,6',7',7'a-tetrahydrospiro[furan-2,1'-indene]-4'-carboxylate (NP0195925)

MOL for NP0195925 (methyl (2r,3'as,7'r,7'ar)-7'-{[(2r,3r,4s,5s,6r)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-4-[(1s)-1-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}ethyl]-5-oxo-3'a,6',7',7'a-tetrahydrospiro[furan-2,1'-indene]-4'-carboxylate)

3D MOL for NP0195925 (methyl (2r,3'as,7'r,7'ar)-7'-{[(2r,3r,4s,5s,6r)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-4-[(1s)-1-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}ethyl]-5-oxo-3'a,6',7',7'a-tetrahydrospiro[furan-2,1'-indene]-4'-carboxylate)

3D SDF for NP0195925 (methyl (2r,3'as,7'r,7'ar)-7'-{[(2r,3r,4s,5s,6r)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-4-[(1s)-1-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}ethyl]-5-oxo-3'a,6',7',7'a-tetrahydrospiro[furan-2,1'-indene]-4'-carboxylate)

3D-SDF for NP0195925 (methyl (2r,3'as,7'r,7'ar)-7'-{[(2r,3r,4s,5s,6r)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-4-[(1s)-1-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}ethyl]-5-oxo-3'a,6',7',7'a-tetrahydrospiro[furan-2,1'-indene]-4'-carboxylate)

PDB for NP0195925 (methyl (2r,3'as,7'r,7'ar)-7'-{[(2r,3r,4s,5s,6r)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-4-[(1s)-1-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}ethyl]-5-oxo-3'a,6',7',7'a-tetrahydrospiro[furan-2,1'-indene]-4'-carboxylate)

3D PDB for NP0195925 (methyl (2r,3'as,7'r,7'ar)-7'-{[(2r,3r,4s,5s,6r)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-4-[(1s)-1-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}ethyl]-5-oxo-3'a,6',7',7'a-tetrahydrospiro[furan-2,1'-indene]-4'-carboxylate)

SMILES for NP0195925 (methyl (2r,3'as,7'r,7'ar)-7'-{[(2r,3r,4s,5s,6r)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-4-[(1s)-1-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}ethyl]-5-oxo-3'a,6',7',7'a-tetrahydrospiro[furan-2,1'-indene]-4'-carboxylate)

INCHI for NP0195925 (methyl (2r,3'as,7'r,7'ar)-7'-{[(2r,3r,4s,5s,6r)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-4-[(1s)-1-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}ethyl]-5-oxo-3'a,6',7',7'a-tetrahydrospiro[furan-2,1'-indene]-4'-carboxylate)

Structure for NP0195925 (methyl (2r,3'as,7'r,7'ar)-7'-{[(2r,3r,4s,5s,6r)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-4-[(1s)-1-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}ethyl]-5-oxo-3'a,6',7',7'a-tetrahydrospiro[furan-2,1'-indene]-4'-carboxylate)

3D Structure for NP0195925 (methyl (2r,3'as,7'r,7'ar)-7'-{[(2r,3r,4s,5s,6r)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-4-[(1s)-1-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}ethyl]-5-oxo-3'a,6',7',7'a-tetrahydrospiro[furan-2,1'-indene]-4'-carboxylate)