NP-MRD: Showing NP-Card for 4beta,5-dihydro-4'-hydroxy-15-deoxy-goyazensolide (NP0041818)

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Record Information

Version

2.0

Created at

2021-06-20 23:38:16 UTC

Updated at

2021-06-30 00:16:33 UTC

NP-MRD ID

NP0041818

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4beta,5-dihydro-4'-hydroxy-15-deoxy-goyazensolide

Provided By

JEOL Database JEOL Logo

Description

2-(Hydroxymethyl)acrylic acid (3aS,4S,6R,10S,11aR)-2,7-dioxo-3-methylene-6,10-dimethyl-2,3,3a,4,5,6,7,10,11,11a-decahydro-6,9-epoxycyclodeca[b]furan-4-yl ester belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. 4beta,5-dihydro-4'-hydroxy-15-deoxy-goyazensolide is found in Eremanthus seidelii. 4beta,5-dihydro-4'-hydroxy-15-deoxy-goyazensolide was first documented in 2012 (Sousa, J. P. B., et al.). Based on a literature review very few articles have been published on 2-(Hydroxymethyl)acrylic acid (3aS,4S,6R,10S,11aR)-2,7-dioxo-3-methylene-6,10-dimethyl-2,3,3a,4,5,6,7,10,11,11a-decahydro-6,9-epoxycyclodeca[b]furan-4-yl ester.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101383D          

 48 50  0  0  0  0            999 V2000
    0.6077    2.7651    2.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4704    3.6119    1.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3978    5.1091    1.9694 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4821    5.5351    3.3270 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767    3.1269    0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3933    3.8719   -0.5169 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2360    1.7771    0.3887 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988    1.2155   -0.9382 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5753   -0.2556   -0.8218 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9305   -0.9356   -2.1586 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0986   -2.4414   -2.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900   -0.6671   -3.1402 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496    0.2908   -3.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7628    0.5089   -3.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1557   -0.3181   -2.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3095   -0.4179   -2.4106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273    1.0653   -4.8301 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9674    0.2350   -6.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7638    1.5521   -4.0377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4736    2.2698   -2.6998 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5940    3.1471   -2.4556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0951    3.0088   -1.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9832    3.6839   -0.7204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4040    1.8805   -0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7586    1.4452    0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3655    1.3294   -1.4792 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6742    3.1406    3.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6610    1.6888    2.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5517    5.4728    1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245    5.5741    1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3806    6.5021    3.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8055    1.7398   -1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2136   -0.8264   -0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462   -0.3002   -0.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3648   -2.9009   -2.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614   -2.9085   -1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821   -2.6910   -1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3930    1.2001   -4.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0192    1.9606   -5.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052   -0.0675   -6.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4977   -0.6733   -5.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6380    0.8142   -6.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3213    2.2403   -4.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4571    0.7183   -3.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5996    2.9198   -2.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5539    1.9310    1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2651    0.6001    1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7263    0.3354   -1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0
 10  9  1  0  0  0  0
 15 14  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2  3  1  0  0  0  0
 26  8  1  0  0  0  0
 26 20  1  0  0  0  0
  3  4  1  0  0  0  0
  2  1  2  3  0  0  0
  5  7  1  0  0  0  0
 14 13  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 26 24  1  0  0  0  0
  9  8  1  0  0  0  0
 13 12  1  0  0  0  0
 15 16  2  0  0  0  0
 12 10  1  0  0  0  0
 24 25  2  3  0  0  0
 10 15  1  0  0  0  0
 22 23  2  0  0  0  0
  8  7  1  0  0  0  0
  5  2  1  0  0  0  0
 17 18  1  0  0  0  0
 13 17  1  0  0  0  0
 10 11  1  1  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
 14 38  1  0  0  0  0
 17 39  1  6  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
  8 32  1  6  0  0  0
 26 48  1  6  0  0  0
 20 45  1  6  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
M  END

     RDKit          3D

 48 50  0  0  0  0  0  0  0  0999 V2000
    0.6077    2.7651    2.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4704    3.6119    1.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3978    5.1091    1.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4821    5.5351    3.3270 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767    3.1269    0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3933    3.8719   -0.5169 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2360    1.7771    0.3887 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988    1.2155   -0.9382 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5753   -0.2556   -0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9305   -0.9356   -2.1586 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0986   -2.4414   -2.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900   -0.6671   -3.1402 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496    0.2908   -3.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7628    0.5089   -3.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1557   -0.3181   -2.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3095   -0.4179   -2.4106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273    1.0653   -4.8301 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9674    0.2350   -6.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7638    1.5521   -4.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736    2.2698   -2.6998 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5940    3.1471   -2.4556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0951    3.0088   -1.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9832    3.6839   -0.7204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4040    1.8805   -0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7586    1.4452    0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3655    1.3294   -1.4792 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6742    3.1406    3.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6610    1.6888    2.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5517    5.4728    1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245    5.5741    1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3806    6.5021    3.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8055    1.7398   -1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2136   -0.8264   -0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462   -0.3002   -0.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3648   -2.9009   -2.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614   -2.9085   -1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821   -2.6910   -1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3930    1.2001   -4.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0192    1.9606   -5.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052   -0.0675   -6.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4977   -0.6733   -5.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6380    0.8142   -6.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3213    2.2403   -4.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4571    0.7183   -3.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5996    2.9198   -2.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5539    1.9310    1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2651    0.6001    1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7263    0.3354   -1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0
 10  9  1  0
 15 14  1  0
 17 19  1  0
 19 20  1  0
  2  3  1  0
 26  8  1  0
 26 20  1  0
  3  4  1  0
  2  1  2  3
  5  7  1  0
 14 13  2  0
 20 21  1  0
 21 22  1  0
 22 24  1  0
 26 24  1  0
  9  8  1  0
 13 12  1  0
 15 16  2  0
 12 10  1  0
 24 25  2  3
 10 15  1  0
 22 23  2  0
  8  7  1  0
  5  2  1  0
 17 18  1  0
 13 17  1  0
 10 11  1  1
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
 14 38  1  0
 17 39  1  6
  9 33  1  0
  9 34  1  0
 19 43  1  0
 19 44  1  0
  8 32  1  6
 26 48  1  6
 20 45  1  6
 25 46  1  0
 25 47  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
M  END


  Mrv1652306212101383D          

 48 50  0  0  0  0            999 V2000
    0.6077    2.7651    2.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4704    3.6119    1.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3978    5.1091    1.9694 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4821    5.5351    3.3270 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767    3.1269    0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3933    3.8719   -0.5169 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2360    1.7771    0.3887 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988    1.2155   -0.9382 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5753   -0.2556   -0.8218 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9305   -0.9356   -2.1586 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0986   -2.4414   -2.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900   -0.6671   -3.1402 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496    0.2908   -3.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7628    0.5089   -3.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1557   -0.3181   -2.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3095   -0.4179   -2.4106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273    1.0653   -4.8301 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9674    0.2350   -6.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7638    1.5521   -4.0377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4736    2.2698   -2.6998 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5940    3.1471   -2.4556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0951    3.0088   -1.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9832    3.6839   -0.7204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4040    1.8805   -0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7586    1.4452    0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3655    1.3294   -1.4792 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6742    3.1406    3.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6610    1.6888    2.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5517    5.4728    1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245    5.5741    1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3806    6.5021    3.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8055    1.7398   -1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2136   -0.8264   -0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3648   -2.9009   -2.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614   -2.9085   -1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821   -2.6910   -1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3930    1.2001   -4.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0192    1.9606   -5.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052   -0.0675   -6.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4977   -0.6733   -5.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6380    0.8142   -6.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3213    2.2403   -4.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4571    0.7183   -3.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5996    2.9198   -2.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5539    1.9310    1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2651    0.6001    1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7263    0.3354   -1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0
 10  9  1  0  0  0  0
 15 14  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2  3  1  0  0  0  0
 26  8  1  0  0  0  0
 26 20  1  0  0  0  0
  3  4  1  0  0  0  0
  2  1  2  3  0  0  0
  5  7  1  0  0  0  0
 14 13  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 26 24  1  0  0  0  0
  9  8  1  0  0  0  0
 13 12  1  0  0  0  0
 15 16  2  0  0  0  0
 12 10  1  0  0  0  0
 24 25  2  3  0  0  0
 10 15  1  0  0  0  0
 22 23  2  0  0  0  0
  8  7  1  0  0  0  0
  5  2  1  0  0  0  0
 17 18  1  0  0  0  0
 13 17  1  0  0  0  0
 10 11  1  1  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
 14 38  1  0  0  0  0
 17 39  1  6  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
  8 32  1  6  0  0  0
 26 48  1  6  0  0  0
 20 45  1  6  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041818

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C(=C([H])[H])C(=O)O[C@@]1([H])C([H])([H])[C@]2(OC(=C([H])C2=O)[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]2([H])OC(=O)C(=C([H])[H])[C@]12[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O7/c1-9-5-13-16(11(3)18(23)24-13)14(25-17(22)10(2)8-20)7-19(4)15(21)6-12(9)26-19/h6,9,13-14,16,20H,2-3,5,7-8H2,1,4H3/t9-,13+,14-,16-,19+/m0/s1

> <INCHI_KEY>
ZABTXQBAPPNUSX-XYLZZKFDSA-N

> <FORMULA>
C19H22O7

> <MOLECULAR_WEIGHT>
362.378

> <EXACT_MASS>
362.136553048

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.37588350574487

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4R,8S,9S,11R)-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.0^{4,8}]tetradec-1(13)-en-9-yl 2-(hydroxymethyl)prop-2-enoate

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
1.5748838889999996

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.10925869762476

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.893723924299167

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8441179959311214

> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000002

> <JCHEM_REFRACTIVITY>
91.7093

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R,8S,9S,11R)-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.0^{4,8}]tetradec-1(13)-en-9-yl 2-(hydroxymethyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 50  0  0  0  0  0  0  0  0999 V2000
    0.6077    2.7651    2.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4704    3.6119    1.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3978    5.1091    1.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4821    5.5351    3.3270 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767    3.1269    0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3933    3.8719   -0.5169 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2360    1.7771    0.3887 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988    1.2155   -0.9382 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5753   -0.2556   -0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9305   -0.9356   -2.1586 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0986   -2.4414   -2.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900   -0.6671   -3.1402 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496    0.2908   -3.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7628    0.5089   -3.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1557   -0.3181   -2.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3095   -0.4179   -2.4106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273    1.0653   -4.8301 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9674    0.2350   -6.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7638    1.5521   -4.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736    2.2698   -2.6998 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5940    3.1471   -2.4556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0951    3.0088   -1.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9832    3.6839   -0.7204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4040    1.8805   -0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7586    1.4452    0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3655    1.3294   -1.4792 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6742    3.1406    3.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6610    1.6888    2.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5517    5.4728    1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245    5.5741    1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3806    6.5021    3.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8055    1.7398   -1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2136   -0.8264   -0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462   -0.3002   -0.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3648   -2.9009   -2.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614   -2.9085   -1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821   -2.6910   -1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3930    1.2001   -4.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0192    1.9606   -5.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052   -0.0675   -6.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4977   -0.6733   -5.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6380    0.8142   -6.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3213    2.2403   -4.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4571    0.7183   -3.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5996    2.9198   -2.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5539    1.9310    1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2651    0.6001    1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7263    0.3354   -1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0
 10  9  1  0
 15 14  1  0
 17 19  1  0
 19 20  1  0
  2  3  1  0
 26  8  1  0
 26 20  1  0
  3  4  1  0
  2  1  2  3
  5  7  1  0
 14 13  2  0
 20 21  1  0
 21 22  1  0
 22 24  1  0
 26 24  1  0
  9  8  1  0
 13 12  1  0
 15 16  2  0
 12 10  1  0
 24 25  2  3
 10 15  1  0
 22 23  2  0
  8  7  1  0
  5  2  1  0
 17 18  1  0
 13 17  1  0
 10 11  1  1
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
 14 38  1  0
 17 39  1  6
  9 33  1  0
  9 34  1  0
 19 43  1  0
 19 44  1  0
  8 32  1  6
 26 48  1  6
 20 45  1  6
 25 46  1  0
 25 47  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       0.608   2.765   2.893  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.470   3.612   1.856  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.398   5.109   1.969  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.482   5.535   3.327  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.377   3.127   0.453  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.393   3.872  -0.517  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.236   1.777   0.389  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.099   1.216  -0.938  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.575  -0.256  -0.822  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.931  -0.936  -2.159  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.099  -2.441  -2.014  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.090  -0.667  -3.140  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.450   0.291  -3.995  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.763   0.509  -3.929  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.156  -0.318  -2.795  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.309  -0.418  -2.411  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.527   1.065  -4.830  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.967   0.235  -6.038  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.764   1.552  -4.038  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.474   2.270  -2.700  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.594   3.147  -2.456  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.095   3.009  -1.206  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.983   3.684  -0.720  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.404   1.881  -0.560  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.759   1.445   0.657  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.365   1.329  -1.479  0.00  0.00           C+0
HETATM   27  H   UNK     0       0.674   3.141   3.910  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.661   1.689   2.771  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.552   5.473   1.562  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.224   5.574   1.422  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.381   6.502   3.318  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.806   1.740  -1.590  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.214  -0.826  -0.314  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.446  -0.300  -0.154  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.365  -2.901  -2.973  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.161  -2.909  -1.692  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.882  -2.691  -1.291  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.393   1.200  -4.455  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.019   1.961  -5.215  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.105  -0.068  -6.643  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.498  -0.673  -5.730  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.638   0.814  -6.682  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.321   2.240  -4.689  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.457   0.718  -3.862  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.600   2.920  -2.815  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.554   1.931   1.218  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.265   0.600   1.125  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.726   0.335  -1.767  0.00  0.00           H+0
CONECT    1    2   27   28                                                  
CONECT    2    3    1    5                                                  
CONECT    3    2    4   29   30                                             
CONECT    4    3   31                                                       
CONECT    5    6    7    2                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8   26    9    7   32                                             
CONECT    9   10    8   33   34                                             
CONECT   10    9   12   15   11                                             
CONECT   11   10   35   36   37                                             
CONECT   12   13   10                                                       
CONECT   13   14   12   17                                                  
CONECT   14   15   13   38                                                  
CONECT   15   14   16   10                                                  
CONECT   16   15                                                            
CONECT   17   19   18   13   39                                             
CONECT   18   17   40   41   42                                             
CONECT   19   17   20   43   44                                             
CONECT   20   19   26   21   45                                             
CONECT   21   20   22                                                       
CONECT   22   21   24   23                                                  
CONECT   23   22                                                            
CONECT   24   22   26   25                                                  
CONECT   25   24   46   47                                                  
CONECT   26    8   20   24   48                                             
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    3                                                            
CONECT   30    3                                                            
CONECT   31    4                                                            
CONECT   32    8                                                            
CONECT   33    9                                                            
CONECT   34    9                                                            
CONECT   35   11                                                            
CONECT   36   11                                                            
CONECT   37   11                                                            
CONECT   38   14                                                            
CONECT   39   17                                                            
CONECT   40   18                                                            
CONECT   41   18                                                            
CONECT   42   18                                                            
CONECT   43   19                                                            
CONECT   44   19                                                            
CONECT   45   20                                                            
CONECT   46   25                                                            
CONECT   47   25                                                            
CONECT   48   26                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  100    0
END

RDKit          3D

48 50  0  0  0  0  0  0  0  0999 V2000
    0.6077    2.7651    2.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4704    3.6119    1.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3978    5.1091    1.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4821    5.5351    3.3270 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767    3.1269    0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3933    3.8719   -0.5169 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2360    1.7771    0.3887 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988    1.2155   -0.9382 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5753   -0.2556   -0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9305   -0.9356   -2.1586 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0986   -2.4414   -2.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900   -0.6671   -3.1402 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496    0.2908   -3.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7628    0.5089   -3.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1557   -0.3181   -2.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3095   -0.4179   -2.4106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273    1.0653   -4.8301 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9674    0.2350   -6.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7638    1.5521   -4.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736    2.2698   -2.6998 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5940    3.1471   -2.4556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0951    3.0088   -1.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9832    3.6839   -0.7204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4040    1.8805   -0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7586    1.4452    0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3655    1.3294   -1.4792 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6742    3.1406    3.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6610    1.6888    2.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5517    5.4728    1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245    5.5741    1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3806    6.5021    3.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8055    1.7398   -1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2136   -0.8264   -0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462   -0.3002   -0.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3648   -2.9009   -2.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614   -2.9085   -1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821   -2.6910   -1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3930    1.2001   -4.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0192    1.9606   -5.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052   -0.0675   -6.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4977   -0.6733   -5.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6380    0.8142   -6.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3213    2.2403   -4.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4571    0.7183   -3.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5996    2.9198   -2.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5539    1.9310    1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2651    0.6001    1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7263    0.3354   -1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0
 10  9  1  0
 15 14  1  0
 17 19  1  0
 19 20  1  0
  2  3  1  0
 26  8  1  0
 26 20  1  0
  3  4  1  0
  2  1  2  3
  5  7  1  0
 14 13  2  0
 20 21  1  0
 21 22  1  0
 22 24  1  0
 26 24  1  0
  9  8  1  0
 13 12  1  0
 15 16  2  0
 12 10  1  0
 24 25  2  3
 10 15  1  0
 22 23  2  0
  8  7  1  0
  5  2  1  0
 17 18  1  0
 13 17  1  0
 10 11  1  1
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
 14 38  1  0
 17 39  1  6
  9 33  1  0
  9 34  1  0
 19 43  1  0
 19 44  1  0
  8 32  1  6
 26 48  1  6
 20 45  1  6
 25 46  1  0
 25 47  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
M  END

View in JSmol

Synonyms

Value	Source
2-(Hydroxymethyl)acrylate (3as,4S,6R,10S,11ar)-2,7-dioxo-3-methylene-6,10-dimethyl-2,3,3a,4,5,6,7,10,11,11a-decahydro-6,9-epoxycyclodeca[b]furan-4-yl ester	Generator

Chemical Formula

C₁₉H₂₂O₇

Average Mass

362.3780 Da

Monoisotopic Mass

362.13655 Da

IUPAC Name

(2S,4R,8S,9S,11R)-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.0^{4,8}]tetradec-1(13)-en-9-yl 2-(hydroxymethyl)prop-2-enoate

Traditional Name

(2S,4R,8S,9S,11R)-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.0^{4,8}]tetradec-1(13)-en-9-yl 2-(hydroxymethyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C(=C([H])[H])C(=O)O[C@@]1([H])C([H])([H])[C@]2(OC(=C([H])C2=O)[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]2([H])OC(=O)C(=C([H])[H])[C@]12[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C19H22O7/c1-9-5-13-16(11(3)18(23)24-13)14(25-17(22)10(2)8-20)7-19(4)15(21)6-12(9)26-19/h6,9,13-14,16,20H,2-3,5,7-8H2,1,4H3/t9-,13+,14-,16-,19+/m0/s1

InChI Key

ZABTXQBAPPNUSX-XYLZZKFDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Eremanthus seidelii	JEOL database	Sousa, J. P. B., et al, Tetrahedron Lett. 53, 6339 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Beta hydroxy acids and derivatives

Direct Parent

Beta hydroxy acids and derivatives

Alternative Parents

Substituents

Beta-hydroxy acid
Dicarboxylic acid or derivatives
3-furanone
Gamma butyrolactone
Dihydrofuran
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Oxolane
Carboxylic acid ester
Ketone
Lactone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Primary alcohol
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	0.74	ALOGPS
logP	1.57	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	14.89	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	99.13 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	91.71 m³·mol⁻¹	ChemAxon
Polarizability	36.38 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

28536126

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102344259

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sousa, J. P. B., et al. (2012). Sousa, J. P. B., et al, Tetrahedron Lett. 53, 6339 (2012). Tetrahedron Lett.

Showing NP-Card for 4beta,5-dihydro-4'-hydroxy-15-deoxy-goyazensolide (NP0041818)

MOL for NP0041818 (4beta,5-dihydro-4'-hydroxy-15-deoxy-goyazensolide)

3D MOL for NP0041818 (4beta,5-dihydro-4'-hydroxy-15-deoxy-goyazensolide)

3D SDF for NP0041818 (4beta,5-dihydro-4'-hydroxy-15-deoxy-goyazensolide)

3D-SDF for NP0041818 (4beta,5-dihydro-4'-hydroxy-15-deoxy-goyazensolide)

PDB for NP0041818 (4beta,5-dihydro-4'-hydroxy-15-deoxy-goyazensolide)

3D PDB for NP0041818 (4beta,5-dihydro-4'-hydroxy-15-deoxy-goyazensolide)

SMILES for NP0041818 (4beta,5-dihydro-4'-hydroxy-15-deoxy-goyazensolide)

INCHI for NP0041818 (4beta,5-dihydro-4'-hydroxy-15-deoxy-goyazensolide)

Structure for NP0041818 (4beta,5-dihydro-4'-hydroxy-15-deoxy-goyazensolide)

3D Structure for NP0041818 (4beta,5-dihydro-4'-hydroxy-15-deoxy-goyazensolide)