NP-MRD: Showing NP-Card for Argentinic acid D (NP0082699)

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Record Information

Version

2.0

Created at

2022-04-29 03:46:52 UTC

Updated at

2022-04-29 03:46:52 UTC

NP-MRD ID

NP0082699

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Argentinic acid D

Description

3-[(3S,3aS,5R,5aR,6R,7R,9R,9aR)-9-{[(2R,3E)-2-hydroxy-3-methylpent-3-enoyl]oxy}-5-{[(2R,3R)-2-hydroxy-3-methylpentanoyl]oxy}-7-(2-hydroxypropan-2-yl)-3a,6,9a-trimethyl-3-[(3S,5S)-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH-cyclopenta[a]naphthalen-6-yl]propanoic acid belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Argentinic acid D is found in Aglaia argentea . Based on a literature review very few articles have been published on 3-[(3S,3aS,5R,5aR,6R,7R,9R,9aR)-9-{[(2R,3E)-2-hydroxy-3-methylpent-3-enoyl]oxy}-5-{[(2R,3R)-2-hydroxy-3-methylpentanoyl]oxy}-7-(2-hydroxypropan-2-yl)-3a,6,9a-trimethyl-3-[(3S,5S)-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH-cyclopenta[a]naphthalen-6-yl]propanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292205462D          

 52 55  0  0  1  0            999 V2000
   -3.5724    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189    2.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9316    2.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1071    2.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3301    2.1489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2802    3.5769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    2.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710   -0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354   -1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3149   -1.2195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7629   -1.8326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9424   -1.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6069   -2.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2200   -3.0520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9344   -2.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2001   -2.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550   -3.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2620   -3.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0970   -4.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760   -0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  4 16  1  1  0  0  0
  3 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 26 29  1  1  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 19 33  1  6  0  0  0
 17 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
  2 43  1  1  0  0  0
  1 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 48 51  1  0  0  0  0
 47 52  1  6  0  0  0
M  END

     RDKit          3D

118121  0  0  0  0  0  0  0  0999 V2000
   -5.0336   -6.9865    0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0815   -5.8336    1.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9965   -5.9969    1.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7846   -7.3899    2.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947   -4.9518    2.0870 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7249   -5.3186    1.6191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4258   -3.6599    1.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5032   -3.1552    1.9000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7122   -2.9638    0.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356   -1.7277   -0.0075 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2815   -1.8402   -1.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8863   -0.6427   -2.1463 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2902   -0.8501   -2.3860 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2567   -1.0843   -1.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0164   -0.1039   -3.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3141   -2.2092   -2.9547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3198    0.7133   -1.7155 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2673    1.5453   -0.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8825    1.3477   -3.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2859    2.5872   -3.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9166    3.8915   -3.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0356    4.0166   -2.5779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450    5.0822   -3.4578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1076    0.4251   -0.8942 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2627    1.4516   -0.3236 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3576    2.7892   -0.4586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3818    3.6658    0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3140    3.1060    1.7798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4724    5.1127    0.6231 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4654    5.7153   -0.6207 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7622    5.6643    1.3528 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9400    5.0363    2.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6764    7.1664    1.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4771    7.6070    2.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2033    1.0285   -0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3849   -0.4259   -0.3303 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6961   -1.3191   -1.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2319   -1.0198    0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166   -1.9283    1.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2204   -2.0029    1.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4688   -0.5404    0.7137 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8618   -0.4685    0.2746 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3219    0.7573   -0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7272    0.5289   -0.3930 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9443    0.3980    0.9736 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2357   -0.1942    1.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9502   -1.0535    0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4895   -1.5596   -0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2394   -1.5422    1.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7721   -0.3863    1.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2112   -0.5921    0.2262 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5668    0.0010    1.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5185   -7.9298    0.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9125   -6.9180    1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3657   -6.8673   -0.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2752   -4.8655    0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9508   -7.3735    3.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4883   -8.0342    1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6931   -7.7504    2.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9120   -4.8709    3.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8036   -5.9905    0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0905   -1.4967    0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8730   -2.7306   -1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2499   -2.1017   -1.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4105   -0.7778   -3.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5825   -0.2131   -0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2173   -1.3893   -1.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0575   -1.9998   -0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0217   -0.6037   -3.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3199    0.9021   -3.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5412   -0.1619   -4.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2412   -2.4645   -3.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6978    1.0249   -0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1424    1.9507   -1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7074    2.3886   -0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8407    1.3083   -3.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3286    0.5063   -3.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1940    2.7469   -3.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1822    2.6021   -4.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6188    5.9411   -3.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4800   -0.1281   -1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2170    1.2702    0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3562    5.5059    1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4449    5.9486   -0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6409    5.4238    0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5176    5.7765    3.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5801    4.1261    2.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0112    4.8863    3.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6224    7.4793    1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348    7.6306    0.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1719    8.5072    2.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8215    6.8540    3.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3302    7.8632    1.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2857    1.1560   -1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8425    1.7274   -0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0775   -2.2574   -1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6144   -0.8596   -2.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7453   -1.7433   -1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1656   -2.5383    1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224   -2.7062    0.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7087   -2.2092    2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2451    0.0723    1.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2718   -1.3687   -0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2046    1.6791    0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292205462D          

 52 55  0  0  1  0            999 V2000
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    1.2620   -3.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0970   -4.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760   -0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  1  0  0  0
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  3 17  1  0  0  0  0
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  2 20  1  0  0  0  0
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 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 48 51  1  0  0  0  0
 47 52  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0082699

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)[C@@H](O)C(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC=C2[C@]2(C)[C@@H](C[C@@H](C(C)(C)O)[C@](C)(CCC(O)=O)[C@@H]12)OC(=O)[C@H](O)C(\C)=C\C)[C@H]1CO[C@@H](C1)C=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C42H66O10/c1-12-24(5)34(45)37(47)51-29-21-41(10)28(26-19-27(50-22-26)18-23(3)4)14-15-30(41)42(11)32(52-38(48)35(46)25(6)13-2)20-31(39(7,8)49)40(9,36(29)42)17-16-33(43)44/h13,15,18,24,26-29,31-32,34-36,45-46,49H,12,14,16-17,19-22H2,1-11H3,(H,43,44)/b25-13+/t24-,26-,27-,28+,29-,31+,32-,34-,35-,36-,40+,41+,42-/m1/s1

> <INCHI_KEY>
GAPRTRWVKWAKHG-SUTZRBEJSA-N

> <FORMULA>
C42H66O10

> <MOLECULAR_WEIGHT>
730.98

> <EXACT_MASS>
730.465598325

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
82.84437048512851

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3S,3aS,5R,5aR,6R,7R,9R,9aR)-9-{[(2R,3E)-2-hydroxy-3-methylpent-3-enoyl]oxy}-5-{[(2R,3R)-2-hydroxy-3-methylpentanoyl]oxy}-7-(2-hydroxypropan-2-yl)-3a,6,9a-trimethyl-3-[(3S,5S)-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH-cyclopenta[a]naphthalen-6-yl]propanoic acid

> <ALOGPS_LOGP>
5.31

> <JCHEM_LOGP>
5.630363129666668

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.980568219179375

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2179526997535275

> <JCHEM_PKA_STRONGEST_BASIC>
-2.77839943873878

> <JCHEM_POLAR_SURFACE_AREA>
159.82

> <JCHEM_REFRACTIVITY>
200.27490000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3S,3aS,5R,5aR,6R,7R,9R,9aR)-9-{[(2R,3E)-2-hydroxy-3-methylpent-3-enoyl]oxy}-5-{[(2R,3R)-2-hydroxy-3-methylpentanoyl]oxy}-7-(2-hydroxypropan-2-yl)-3a,6,9a-trimethyl-3-[(3S,5S)-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-2H,3H,4H,5H,5aH,7H,8H,9H-cyclopenta[a]naphthalen-6-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.795   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -6.875   6.160   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.462   3.904   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.739   5.263   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.200   5.317   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.616   4.011   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.523   6.677   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.185   5.156   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.479  -1.030   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.853  -2.437   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.321  -2.276   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.291  -3.421   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.759  -3.260   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.133  -4.667   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.277  -5.697   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.611  -4.927   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.374  -4.987   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.849  -6.451   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.356  -6.772   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.181  -7.596   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.755  -1.675   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -9.336   3.850   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0     -10.669   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    6   44                                                  
CONECT    2    1    3   20   43                                             
CONECT    3    2    4   17                                                  
CONECT    4    3    5   11   16                                             
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7                                                            
CONECT   11    4   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    4                                                            
CONECT   17    3   18   34                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   23   33                                             
CONECT   20   19    2   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   19   24                                                  
CONECT   24   23   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27   24                                                       
CONECT   29   26   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   19                                                            
CONECT   34   17   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41                                                            
CONECT   43    2                                                            
CONECT   44    1   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   52                                                  
CONECT   48   47   49   51                                                  
CONECT   49   48   50                                                       
CONECT   50   49                                                            
CONECT   51   48                                                            
CONECT   52   47                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  110    0
END

View in JSmol

Synonyms

Value	Source
3-[(3S,3AS,5R,5ar,6R,7R,9R,9ar)-9-{[(2R,3E)-2-hydroxy-3-methylpent-3-enoyl]oxy}-5-{[(2R,3R)-2-hydroxy-3-methylpentanoyl]oxy}-7-(2-hydroxypropan-2-yl)-3a,6,9a-trimethyl-3-[(3S,5S)-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-2H,3H,3ah,4H,5H,5ah,6H,7H,8H,9H,9ah-cyclopenta[a]naphthalen-6-yl]propanoate	Generator

Chemical Formula

C₄₂H₆₆O₁₀

Average Mass

730.9800 Da

Monoisotopic Mass

730.46560 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)[C@@H](O)C(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC=C2[C@]2(C)[C@@H](C[C@@H](C(C)(C)O)[C@](C)(CCC(O)=O)[C@@H]12)OC(=O)[C@H](O)C(\C)=C\C)[C@H]1CO[C@@H](C1)C=C(C)C

InChI Identifier

InChI=1S/C42H66O10/c1-12-24(5)34(45)37(47)51-29-21-41(10)28(26-19-27(50-22-26)18-23(3)4)14-15-30(41)42(11)32(52-38(48)35(46)25(6)13-2)20-31(39(7,8)49)40(9,36(29)42)17-16-33(43)44/h13,15,18,24,26-29,31-32,34-36,45-46,49H,12,14,16-17,19-22H2,1-11H3,(H,43,44)/b25-13+/t24-,26-,27-,28+,29-,31+,32-,34-,35-,36-,40+,41+,42-/m1/s1

InChI Key

GAPRTRWVKWAKHG-SUTZRBEJSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Aglaia argentea	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Carbocyclic fatty acid
Tricarboxylic acid or derivatives
Fatty acid ester
Hydroxy fatty acid
Fatty acyl
Monosaccharide
Tertiary alcohol
Oxolane
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic oxide
Organooxygen 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	5.31	ALOGPS
logP	5.63	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	4.22	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	159.82 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	200.27 m³·mol⁻¹	ChemAxon
Polarizability	82.84 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

16737554

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20055758

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Argentinic acid D (NP0082699)

MOL for NP0082699 (Argentinic acid D)

3D MOL for NP0082699 (Argentinic acid D)

3D SDF for NP0082699 (Argentinic acid D)

3D-SDF for NP0082699 (Argentinic acid D)

PDB for NP0082699 (Argentinic acid D)

3D PDB for NP0082699 (Argentinic acid D)

SMILES for NP0082699 (Argentinic acid D)

INCHI for NP0082699 (Argentinic acid D)

Structure for NP0082699 (Argentinic acid D)

3D Structure for NP0082699 (Argentinic acid D)