NP-MRD: Showing NP-Card for emarginellic acid (NP0032026)

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Record Information

Version

2.0

Created at

2021-06-19 22:56:32 UTC

Updated at

2021-06-30 00:00:58 UTC

NP-MRD ID

NP0032026

Secondary Accession Numbers

None

Natural Product Identification

Common Name

emarginellic acid

Provided By

JEOL Database JEOL Logo

Description

emarginellic acid is found in Crotalaria emarginella. emarginellic acid was first documented in 2006 (Ahmed, B., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100563D          

 83 87  0  0  0  0            999 V2000
   -3.0254   -2.8319    4.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0091   -3.7291    3.7028 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1526   -4.7148    3.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0560   -5.8796    4.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3637   -4.1876    3.5578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0417   -2.9764    2.3451 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1774   -2.0937    2.3128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1803   -3.9552    1.1415 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3833   -3.3522   -0.0269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0055   -1.9455    0.4419 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9072   -1.1585   -0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3234   -1.5897   -1.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7056   -0.8375   -2.1777 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8755    0.6388   -1.7532 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0109    1.4330   -2.5572 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3986    0.7593   -2.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172    1.4385   -4.0726 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3381    2.4606   -4.9570 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6713    2.0544   -5.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3680    3.8718   -4.3530 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1869    4.7003   -5.1868 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250    3.9580   -2.8658 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4889    5.4003   -2.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3507    3.8168   -2.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9915    2.9164   -2.0352 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2242    2.9627   -0.5107 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0868    2.2530    0.2264 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8695    0.7699   -0.1797 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0366   -0.0541    0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5609    0.2109    0.3837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7391    1.1698    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5428    0.1066    1.9504 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6853   -0.7162    2.5748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7715   -2.1324    1.9639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4701   -2.9218    2.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724   -2.3122    5.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1856   -3.4219    5.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8253   -2.0859    4.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1048   -4.3487    3.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9829   -4.9302    3.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9624   -2.6099    2.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7676   -4.9448    1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2285   -4.0868    0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9801   -3.3290   -0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5003   -3.9707   -0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9185   -1.3500    0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6023   -2.5491   -1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054   -0.8792   -3.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6400   -1.3980   -2.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0491    1.1315   -2.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3360   -0.3284   -2.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0444    0.9423   -3.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9626    1.1037   -1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7739    0.4371   -4.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429    1.6513   -4.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209    2.5156   -5.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105    1.1875   -5.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3484    4.2739   -4.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9464    4.1326   -5.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8899    5.6046   -1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4064    5.5676   -2.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9187    6.1555   -3.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8767    4.6637   -3.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6392    3.8015   -1.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7549    2.9208   -3.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9491    3.2515   -2.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1905    2.5394   -0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2343    3.9961   -0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1886    2.8428    0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599    2.3317    1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    0.1778    1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0002    0.1625   -0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8803   -1.1329    0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6573    2.1318    0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7123    0.7694    0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8117    1.3645   -1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643    1.1132    2.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3858   -0.3417    2.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5145   -0.7703    3.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6272   -0.1714    2.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022   -2.5061    1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2496   -2.9113    3.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5365   -3.9704    1.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 14 28  1  0  0  0  0
 22 25  1  0  0  0  0
 34  6  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 15 17  1  0  0  0  0
 15 16  1  6  0  0  0
 15 25  1  0  0  0  0
 22 23  1  1  0  0  0
 28 29  1  1  0  0  0
 14 13  1  0  0  0  0
  6  2  1  0  0  0  0
 28 30  1  0  0  0  0
 20 21  1  0  0  0  0
 11 12  2  0  0  0  0
 22 24  1  0  0  0  0
 12 13  1  0  0  0  0
 25 66  1  1  0  0  0
 11 30  1  0  0  0  0
 14 50  1  6  0  0  0
 18 20  1  0  0  0  0
 30 31  1  1  0  0  0
 18 17  1  0  0  0  0
 10 46  1  1  0  0  0
 20 22  1  0  0  0  0
 34 35  1  6  0  0  0
 15 14  1  0  0  0  0
  2  3  1  0  0  0  0
 11 10  1  0  0  0  0
  2  1  1  0  0  0  0
 30 32  1  0  0  0  0
 18 19  1  0  0  0  0
 32 33  1  0  0  0  0
  6  7  1  1  0  0  0
 33 34  1  0  0  0  0
  3  5  1  0  0  0  0
 10 34  1  0  0  0  0
  3  4  2  0  0  0  0
 18 56  1  6  0  0  0
 20 58  1  1  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 26 67  1  0  0  0  0
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  8 42  1  0  0  0  0
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 19 57  1  0  0  0  0
  7 41  1  0  0  0  0
  5 40  1  0  0  0  0
M  END

     RDKit          3D

 83 87  0  0  0  0  0  0  0  0999 V2000
   -3.0254   -2.8319    4.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0091   -3.7291    3.7028 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1526   -4.7148    3.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0560   -5.8796    4.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3637   -4.1876    3.5578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0417   -2.9764    2.3451 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1774   -2.0937    2.3128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1803   -3.9552    1.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3833   -3.3522   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0055   -1.9455    0.4419 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9072   -1.1585   -0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3234   -1.5897   -1.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7056   -0.8375   -2.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8755    0.6388   -1.7532 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0109    1.4330   -2.5572 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3986    0.7593   -2.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172    1.4385   -4.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381    2.4606   -4.9570 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6713    2.0544   -5.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3680    3.8718   -4.3530 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1869    4.7003   -5.1868 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250    3.9580   -2.8658 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4889    5.4003   -2.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3507    3.8168   -2.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9915    2.9164   -2.0352 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2242    2.9627   -0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0868    2.2530    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8695    0.7699   -0.1797 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0366   -0.0541    0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5609    0.2109    0.3837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7391    1.1698    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5428    0.1066    1.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6853   -0.7162    2.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7715   -2.1324    1.9639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4701   -2.9218    2.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724   -2.3122    5.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1856   -3.4219    5.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8253   -2.0859    4.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5003   -3.9707   -0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6023   -2.5491   -1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8209    2.5156   -5.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105    1.1875   -5.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3484    4.2739   -4.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9464    4.1326   -5.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8899    5.6046   -1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4064    5.5676   -2.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9187    6.1555   -3.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8767    4.6637   -3.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6392    3.8015   -1.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7549    2.9208   -3.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9491    3.2515   -2.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1905    2.5394   -0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2343    3.9961   -0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1886    2.8428    0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599    2.3317    1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    0.1778    1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0002    0.1625   -0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8803   -1.1329    0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6573    2.1318    0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7123    0.7694    0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8117    1.3645   -1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643    1.1132    2.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3858   -0.3417    2.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5145   -0.7703    3.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6272   -0.1714    2.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022   -2.5061    1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2496   -2.9113    3.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5365   -3.9704    1.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 14 28  1  0
 22 25  1  0
 34  6  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 15 17  1  0
 15 16  1  6
 15 25  1  0
 22 23  1  1
 28 29  1  1
 14 13  1  0
  6  2  1  0
 28 30  1  0
 20 21  1  0
 11 12  2  0
 22 24  1  0
 12 13  1  0
 25 66  1  1
 11 30  1  0
 14 50  1  6
 18 20  1  0
 30 31  1  1
 18 17  1  0
 10 46  1  1
 20 22  1  0
 34 35  1  6
 15 14  1  0
  2  3  1  0
 11 10  1  0
  2  1  1  0
 30 32  1  0
 18 19  1  0
 32 33  1  0
  6  7  1  1
 33 34  1  0
  3  5  1  0
 10 34  1  0
  3  4  2  0
 18 56  1  6
 20 58  1  1
 17 54  1  0
 17 55  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  0
 33 80  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
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 16 51  1  0
 16 52  1  0
 16 53  1  0
 23 60  1  0
 23 61  1  0
 23 62  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
  2 39  1  6
 21 59  1  0
 24 63  1  0
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 24 65  1  0
 31 74  1  0
 31 75  1  0
 31 76  1  0
 35 81  1  0
 35 82  1  0
 35 83  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 19 57  1  0
  7 41  1  0
  5 40  1  0
M  END


  Mrv1652306202100563D          

 83 87  0  0  0  0            999 V2000
   -3.0254   -2.8319    4.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0091   -3.7291    3.7028 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1526   -4.7148    3.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0560   -5.8796    4.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3637   -4.1876    3.5578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0417   -2.9764    2.3451 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1774   -2.0937    2.3128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1803   -3.9552    1.1415 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3833   -3.3522   -0.0269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0055   -1.9455    0.4419 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9072   -1.1585   -0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3234   -1.5897   -1.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7056   -0.8375   -2.1777 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8755    0.6388   -1.7532 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0109    1.4330   -2.5572 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3986    0.7593   -2.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172    1.4385   -4.0726 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3381    2.4606   -4.9570 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6713    2.0544   -5.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3680    3.8718   -4.3530 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1869    4.7003   -5.1868 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250    3.9580   -2.8658 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4889    5.4003   -2.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3507    3.8168   -2.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9915    2.9164   -2.0352 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2242    2.9627   -0.5107 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0868    2.2530    0.2264 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8695    0.7699   -0.1797 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0366   -0.0541    0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5609    0.2109    0.3837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7391    1.1698    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5428    0.1066    1.9504 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6853   -0.7162    2.5748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7715   -2.1324    1.9639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4701   -2.9218    2.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724   -2.3122    5.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1856   -3.4219    5.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8253   -2.0859    4.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1048   -4.3487    3.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9829   -4.9302    3.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9624   -2.6099    2.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7676   -4.9448    1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2285   -4.0868    0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9801   -3.3290   -0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5003   -3.9707   -0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9185   -1.3500    0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6023   -2.5491   -1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054   -0.8792   -3.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6400   -1.3980   -2.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0491    1.1315   -2.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3360   -0.3284   -2.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0444    0.9423   -3.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9626    1.1037   -1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7739    0.4371   -4.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429    1.6513   -4.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209    2.5156   -5.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105    1.1875   -5.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3484    4.2739   -4.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9464    4.1326   -5.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8899    5.6046   -1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4064    5.5676   -2.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9187    6.1555   -3.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8767    4.6637   -3.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6392    3.8015   -1.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7549    2.9208   -3.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9491    3.2515   -2.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1905    2.5394   -0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2343    3.9961   -0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1886    2.8428    0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599    2.3317    1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    0.1778    1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0002    0.1625   -0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8803   -1.1329    0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6573    2.1318    0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7123    0.7694    0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8117    1.3645   -1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643    1.1132    2.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3858   -0.3417    2.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5145   -0.7703    3.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6272   -0.1714    2.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022   -2.5061    1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2496   -2.9113    3.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5365   -3.9704    1.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 14 28  1  0  0  0  0
 22 25  1  0  0  0  0
 34  6  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 15 17  1  0  0  0  0
 15 16  1  6  0  0  0
 15 25  1  0  0  0  0
 22 23  1  1  0  0  0
 28 29  1  1  0  0  0
 14 13  1  0  0  0  0
  6  2  1  0  0  0  0
 28 30  1  0  0  0  0
 20 21  1  0  0  0  0
 11 12  2  0  0  0  0
 22 24  1  0  0  0  0
 12 13  1  0  0  0  0
 25 66  1  1  0  0  0
 11 30  1  0  0  0  0
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 30 31  1  1  0  0  0
 18 17  1  0  0  0  0
 10 46  1  1  0  0  0
 20 22  1  0  0  0  0
 34 35  1  6  0  0  0
 15 14  1  0  0  0  0
  2  3  1  0  0  0  0
 11 10  1  0  0  0  0
  2  1  1  0  0  0  0
 30 32  1  0  0  0  0
 18 19  1  0  0  0  0
 32 33  1  0  0  0  0
  6  7  1  1  0  0  0
 33 34  1  0  0  0  0
  3  5  1  0  0  0  0
 10 34  1  0  0  0  0
  3  4  2  0  0  0  0
 18 56  1  6  0  0  0
 20 58  1  1  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 12 47  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
  2 39  1  6  0  0  0
 21 59  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 35 81  1  0  0  0  0
 35 82  1  0  0  0  0
 35 83  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 19 57  1  0  0  0  0
  7 41  1  0  0  0  0
  5 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032026

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]([H])(C([H])([H])[H])[C@]1(O[H])C([H])([H])C([H])([H])[C@]2([H])C3=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O5/c1-17(24(33)34)30(35)13-10-19-18-8-9-22-26(4)16-20(31)23(32)25(2,3)21(26)11-12-29(22,7)27(18,5)14-15-28(19,30)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,19+,20-,21-,22+,23-,26-,27+,28+,29+,30+/m0/s1

> <INCHI_KEY>
JWQDJXFGFNQZNP-VPYLZVGLSA-N

> <FORMULA>
C30H48O5

> <MOLECULAR_WEIGHT>
488.709

> <EXACT_MASS>
488.350174646

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
56.90020429676754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(1R,2S,5R,6R,9R,13R,14R,16S,17R,19R)-6,16,17-trihydroxy-1,2,5,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-10-en-6-yl]propanoic acid

> <ALOGPS_LOGP>
4.88

> <JCHEM_LOGP>
4.247542315666667

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.521991262795922

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.592099673099513

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1598164618201103

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
136.40770000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(1R,2S,5R,6R,9R,13R,14R,16S,17R,19R)-6,16,17-trihydroxy-1,2,5,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-10-en-6-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 87  0  0  0  0  0  0  0  0999 V2000
   -3.0254   -2.8319    4.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0091   -3.7291    3.7028 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1526   -4.7148    3.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0560   -5.8796    4.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3637   -4.1876    3.5578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0417   -2.9764    2.3451 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1774   -2.0937    2.3128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1803   -3.9552    1.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3833   -3.3522   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0055   -1.9455    0.4419 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9072   -1.1585   -0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3234   -1.5897   -1.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7056   -0.8375   -2.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8755    0.6388   -1.7532 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0109    1.4330   -2.5572 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.4701   -2.9218    2.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724   -2.3122    5.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9624   -2.6099    2.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7676   -4.9448    1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2285   -4.0868    0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9801   -3.3290   -0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5003   -3.9707   -0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9185   -1.3500    0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6023   -2.5491   -1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054   -0.8792   -3.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6400   -1.3980   -2.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0491    1.1315   -2.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3360   -0.3284   -2.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0444    0.9423   -3.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9626    1.1037   -1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7739    0.4371   -4.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429    1.6513   -4.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209    2.5156   -5.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105    1.1875   -5.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3484    4.2739   -4.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9464    4.1326   -5.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8899    5.6046   -1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4064    5.5676   -2.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9187    6.1555   -3.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8767    4.6637   -3.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6392    3.8015   -1.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7549    2.9208   -3.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9491    3.2515   -2.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1905    2.5394   -0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2343    3.9961   -0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1886    2.8428    0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599    2.3317    1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    0.1778    1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0002    0.1625   -0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8803   -1.1329    0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6573    2.1318    0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7123    0.7694    0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8117    1.3645   -1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643    1.1132    2.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3858   -0.3417    2.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5145   -0.7703    3.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6272   -0.1714    2.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022   -2.5061    1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2496   -2.9113    3.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5365   -3.9704    1.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0
 26 27  1  0
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 19 57  1  0
  7 41  1  0
  5 40  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.025  -2.832   4.939  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.009  -3.729   3.703  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.153  -4.715   3.832  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.056  -5.880   4.181  0.00  0.00           O+0
HETATM    5  O   UNK     0      -5.364  -4.188   3.558  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.042  -2.976   2.345  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.177  -2.094   2.313  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.180  -3.955   1.141  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.383  -3.352  -0.027  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.006  -1.946   0.442  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.907  -1.159  -0.255  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.323  -1.590  -1.388  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.706  -0.838  -2.178  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.876   0.639  -1.753  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.011   1.433  -2.557  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.399   0.759  -2.425  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.617   1.438  -4.073  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.338   2.461  -4.957  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.671   2.054  -5.279  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.368   3.872  -4.353  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.187   4.700  -5.187  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.825   3.958  -2.866  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.489   5.400  -2.384  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.351   3.817  -2.701  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.992   2.916  -2.035  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.224   2.963  -0.511  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.087   2.253   0.226  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.870   0.770  -0.180  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.037  -0.054   0.441  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.561   0.211   0.384  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.739   1.170   0.021  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.543   0.107   1.950  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.685  -0.716   2.575  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.772  -2.132   1.964  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.470  -2.922   2.264  0.00  0.00           C+0
HETATM   36  H   UNK     0      -2.072  -2.312   5.061  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.186  -3.422   5.849  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.825  -2.086   4.893  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.105  -4.349   3.745  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.983  -4.930   3.735  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.962  -2.610   2.587  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.768  -4.945   1.370  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.229  -4.087   0.850  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.980  -3.329  -0.945  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.500  -3.971  -0.225  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.918  -1.350   0.296  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.602  -2.549  -1.817  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.405  -0.879  -3.231  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.640  -1.398  -2.094  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.049   1.131  -2.083  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.336  -0.328  -2.363  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.044   0.942  -3.282  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.963   1.104  -1.557  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.774   0.437  -4.493  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.543   1.651  -4.154  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.821   2.516  -5.923  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.611   1.188  -5.718  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.348   4.274  -4.420  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.946   4.133  -5.432  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.890   5.605  -1.386  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.406   5.568  -2.354  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.919   6.155  -3.052  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.877   4.664  -3.158  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.639   3.801  -1.645  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.755   2.921  -3.169  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.949   3.252  -2.173  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.191   2.539  -0.226  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.234   3.996  -0.152  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.189   2.843   0.023  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.260   2.332   1.307  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.176   0.178   1.502  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.000   0.163  -0.012  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.880  -1.133   0.357  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.657   2.132   0.536  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.712   0.769   0.323  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.812   1.365  -1.052  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.564   1.113   2.387  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.386  -0.342   2.308  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.515  -0.770   3.654  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.627  -0.171   2.445  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.402  -2.506   1.753  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.250  -2.911   3.337  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.537  -3.970   1.957  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    6    3    1   39                                             
CONECT    3    2    5    4                                                  
CONECT    4    3                                                            
CONECT    5    3   40                                                       
CONECT    6   34    8    2    7                                             
CONECT    7    6   41                                                       
CONECT    8    6    9   42   43                                             
CONECT    9    8   10   44   45                                             
CONECT   10    9   46   11   34                                             
CONECT   11   12   30   10                                                  
CONECT   12   11   13   47                                                  
CONECT   13   14   12   48   49                                             
CONECT   14   28   13   50   15                                             
CONECT   15   17   16   25   14                                             
CONECT   16   15   51   52   53                                             
CONECT   17   15   18   54   55                                             
CONECT   18   20   17   19   56                                             
CONECT   19   18   57                                                       
CONECT   20   21   18   22   58                                             
CONECT   21   20   59                                                       
CONECT   22   25   23   24   20                                             
CONECT   23   22   60   61   62                                             
CONECT   24   22   63   64   65                                             
CONECT   25   26   22   15   66                                             
CONECT   26   25   27   67   68                                             
CONECT   27   26   28   69   70                                             
CONECT   28   27   14   29   30                                             
CONECT   29   28   71   72   73                                             
CONECT   30   28   11   31   32                                             
CONECT   31   30   74   75   76                                             
CONECT   32   30   33   77   78                                             
CONECT   33   32   34   79   80                                             
CONECT   34    6   35   33   10                                             
CONECT   35   34   81   82   83                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    2                                                            
CONECT   40    5                                                            
CONECT   41    7                                                            
CONECT   42    8                                                            
CONECT   43    8                                                            
CONECT   44    9                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   12                                                            
CONECT   48   13                                                            
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   16                                                            
CONECT   52   16                                                            
CONECT   53   16                                                            
CONECT   54   17                                                            
CONECT   55   17                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   20                                                            
CONECT   59   21                                                            
CONECT   60   23                                                            
CONECT   61   23                                                            
CONECT   62   23                                                            
CONECT   63   24                                                            
CONECT   64   24                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   26                                                            
CONECT   68   26                                                            
CONECT   69   27                                                            
CONECT   70   27                                                            
CONECT   71   29                                                            
CONECT   72   29                                                            
CONECT   73   29                                                            
CONECT   74   31                                                            
CONECT   75   31                                                            
CONECT   76   31                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
CONECT   79   33                                                            
CONECT   80   33                                                            
CONECT   81   35                                                            
CONECT   82   35                                                            
CONECT   83   35                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  174    0
END

RDKit          3D

83 87  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₈O₅

Average Mass

488.7090 Da

Monoisotopic Mass

488.35017 Da

IUPAC Name

(2R)-2-[(1R,2S,5R,6R,9R,13R,14R,16S,17R,19R)-6,16,17-trihydroxy-1,2,5,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-10-en-6-yl]propanoic acid

Traditional Name

(2R)-2-[(1R,2S,5R,6R,9R,13R,14R,16S,17R,19R)-6,16,17-trihydroxy-1,2,5,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-10-en-6-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@]([H])(C([H])([H])[H])[C@]1(O[H])C([H])([H])C([H])([H])[C@]2([H])C3=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H]

InChI Identifier

InChI=1S/C30H48O5/c1-17(24(33)34)30(35)13-10-19-18-8-9-22-26(4)16-20(31)23(32)25(2,3)21(26)11-12-29(22,7)27(18,5)14-15-28(19,30)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,19+,20-,21-,22+,23-,26-,27+,28+,29+,30+/m0/s1

InChI Key

JWQDJXFGFNQZNP-VPYLZVGLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃+CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃+CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃+CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃+CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃+CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃+CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃+CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃+CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃+CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃+CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃+CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃+CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃+CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃+CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃+CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃+CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃+CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃+CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃+CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃+CD₃OD, 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
Crotalaria emarginella	JEOL database	Ahmed, B., et al, Phytochemistry 67, 956 (2006)

Chemical Taxonomy

Classification

Not classified

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	4.88	ALOGPS
logP	4.25	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.59	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	136.41 m³·mol⁻¹	ChemAxon
Polarizability	56.9 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Ahmed, B., et al. (2006). Ahmed, B., et al, Phytochemistry 67, 956 (2006). Phytochem..

Showing NP-Card for emarginellic acid (NP0032026)

MOL for NP0032026 (emarginellic acid)

3D MOL for NP0032026 (emarginellic acid)

3D SDF for NP0032026 (emarginellic acid)

3D-SDF for NP0032026 (emarginellic acid)

PDB for NP0032026 (emarginellic acid)

3D PDB for NP0032026 (emarginellic acid)

SMILES for NP0032026 (emarginellic acid)

INCHI for NP0032026 (emarginellic acid)

Structure for NP0032026 (emarginellic acid)

3D Structure for NP0032026 (emarginellic acid)