NP-MRD: Showing NP-Card for combretic acid A (NP0040260)

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Record Information

Version

2.0

Created at

2021-06-20 22:28:15 UTC

Updated at

2021-06-30 00:14:04 UTC

NP-MRD ID

NP0040260

Secondary Accession Numbers

None

Natural Product Identification

Common Name

combretic acid A

Provided By

JEOL Database JEOL Logo

Description

combretic acid A is found in Combretum quadrangulare. combretic acid A was first documented in 2011 (Toume, K., et al.). Based on a literature review very few articles have been published on (1S,3R,6S,7S,8R,10S,11S,12S,15R,16R)-10-(acetyloxy)-6-hydroxy-15-[(2R,4E)-6-hydroxy-6-methylhept-4-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecane-7-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652306212100283D          

 88 92  0  0  0  0            999 V2000
    4.6651   -0.9499    2.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8401   -1.8037    1.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2887   -2.7006    1.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339   -1.4293    1.8782 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6126   -2.1546    1.0375 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1770   -3.4176    1.7882 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3464   -4.3151    0.8637 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0558   -5.6919    1.4979 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8393   -5.5134    2.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1840   -6.5313    1.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628   -7.3999    2.6638 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236   -6.3250    0.9804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8606   -6.5360    0.4689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4428   -7.7045    1.0576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0106   -5.7596   -0.1744 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5453   -4.4489   -0.7926 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8558   -3.5855    0.2533 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7496   -2.6852    1.0654 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7792   -2.0413    0.0848 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3651   -1.4609   -1.2057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4054    0.0672   -1.3608 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6365    0.8452   -0.2897 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5644    1.0063    0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1109    2.2527   -0.7246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0858    3.4660   -0.7782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2626    3.2372   -1.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3645    4.7943   -1.1409 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2968    4.8047   -2.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215    4.9397   -2.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3539    4.9546   -4.0034 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9055    6.3510   -4.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849    3.9231   -3.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652    4.6190   -5.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700    2.4912    0.2531 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4600    1.1300    0.8498 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7038    0.0786    0.0128 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5834   -0.2064   -1.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846   -1.2547    0.7583 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5950    0.0966    2.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239   -1.0728    3.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7119   -1.2615    2.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951   -2.4385    0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0618   -3.9535    2.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259   -3.1304    2.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941   -4.5328    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7625   -4.9463    2.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2387   -5.0024    3.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1220   -6.4771    3.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9284   -6.9284    1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1940   -6.8863   -0.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7475   -8.1984    1.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7931   -5.5680    0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4866   -6.3824   -0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8498   -4.6449   -1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4200   -3.9543   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8114   -2.6541    0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5735   -2.5813    2.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8052   -1.8845   -2.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3942   -1.8139   -1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0253    0.3159   -2.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4566    0.3773   -1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9258    0.0518    1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735    1.5288    1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4648    1.5769    0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3049    2.1561   -1.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5071    3.6231    0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8290    4.1625   -1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9683    2.5080   -1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9255    2.8807   -2.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3647    5.0402   -0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0956    5.6131   -1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3644    4.7264   -3.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2572    5.0579   -1.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0965    7.0895   -4.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118    6.3797   -5.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6161    6.6738   -3.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9889    3.8898   -4.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2330    4.1444   -3.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0958    2.9137   -3.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1178    3.7318   -4.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8005    3.1761    1.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9204    2.9316   -0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5473    1.0003    0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610    1.0932    1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1756   -0.9964   -1.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7285    0.6717   -1.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5904   -0.5253   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0238   -0.9531    1.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 35  1  0  0  0  0
 35 34  1  0  0  0  0
 24 22  1  0  0  0  0
 24 34  1  0  0  0  0
 30 31  1  0  0  0  0
 27 28  1  0  0  0  0
 38  5  1  0  0  0  0
 38 36  1  0  0  0  0
 28 29  2  0  0  0  0
 24 25  1  0  0  0  0
 25 27  1  0  0  0  0
 36 37  1  6  0  0  0
 19 38  1  0  0  0  0
 30 32  1  0  0  0  0
 19 20  1  6  0  0  0
 22 23  1  1  0  0  0
 22 21  1  0  0  0  0
 17 18  1  1  0  0  0
 21 20  1  0  0  0  0
  8  9  1  0  0  0  0
 17 19  1  0  0  0  0
  7 45  1  6  0  0  0
 19 18  1  0  0  0  0
 15 13  1  0  0  0  0
 15 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13  8  1  0  0  0  0
  8 10  1  1  0  0  0
  8  7  1  0  0  0  0
 38 88  1  1  0  0  0
 17 16  1  0  0  0  0
  5  4  1  0  0  0  0
 17  7  1  0  0  0  0
  4  2  1  0  0  0  0
  7  6  1  0  0  0  0
  2  3  2  0  0  0  0
  6  5  1  0  0  0  0
  2  1  1  0  0  0  0
 22 36  1  0  0  0  0
 10 11  2  0  0  0  0
 29 30  1  0  0  0  0
 10 12  1  0  0  0  0
 25 26  1  0  0  0  0
 30 33  1  6  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 25 66  1  1  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  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
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 13 50  1  6  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 35 83  1  0  0  0  0
 35 84  1  0  0  0  0
 34 81  1  0  0  0  0
 34 82  1  0  0  0  0
  5 42  1  6  0  0  0
 24 65  1  6  0  0  0
 37 85  1  0  0  0  0
 37 86  1  0  0  0  0
 37 87  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
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 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 14 51  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
 12 49  1  0  0  0  0
 33 80  1  0  0  0  0
M  END

     RDKit          3D

 88 92  0  0  0  0  0  0  0  0999 V2000
    4.6651   -0.9499    2.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8401   -1.8037    1.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2887   -2.7006    1.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339   -1.4293    1.8782 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6126   -2.1546    1.0375 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1770   -3.4176    1.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3464   -4.3151    0.8637 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0558   -5.6919    1.4979 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8393   -5.5134    2.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1840   -6.5313    1.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628   -7.3999    2.6638 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236   -6.3250    0.9804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8606   -6.5360    0.4689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4428   -7.7045    1.0576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0106   -5.7596   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5453   -4.4489   -0.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8558   -3.5855    0.2533 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7496   -2.6852    1.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7792   -2.0413    0.0848 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3651   -1.4609   -1.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054    0.0672   -1.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6365    0.8452   -0.2897 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5644    1.0063    0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1109    2.2527   -0.7246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0858    3.4660   -0.7782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2626    3.2372   -1.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3645    4.7943   -1.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2968    4.8047   -2.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215    4.9397   -2.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3539    4.9546   -4.0034 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9055    6.3510   -4.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849    3.9231   -3.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652    4.6190   -5.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700    2.4912    0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4600    1.1300    0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7038    0.0786    0.0128 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5834   -0.2064   -1.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846   -1.2547    0.7583 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5950    0.0966    2.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239   -1.0728    3.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7119   -1.2615    2.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951   -2.4385    0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0618   -3.9535    2.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259   -3.1304    2.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941   -4.5328    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7625   -4.9463    2.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2387   -5.0024    3.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1220   -6.4771    3.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9284   -6.9284    1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1940   -6.8863   -0.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7475   -8.1984    1.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7931   -5.5680    0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4866   -6.3824   -0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8498   -4.6449   -1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4200   -3.9543   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8114   -2.6541    0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5735   -2.5813    2.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8052   -1.8845   -2.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0253    0.3159   -2.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652306212100283D          

 88 92  0  0  0  0            999 V2000
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 17  7  1  0  0  0  0
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  6  5  1  0  0  0  0
  2  1  1  0  0  0  0
 22 36  1  0  0  0  0
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 14 51  1  0  0  0  0
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 33 80  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040260

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]1(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]23C([H])([H])[C@]22C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2([H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]13[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(\[H])=C(/[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H50O6/c1-19(9-8-12-27(3,4)37)21-10-13-29(6)25-22(38-20(2)33)17-23-30(7,26(35)36)24(34)11-14-31(23)18-32(25,31)16-15-28(21,29)5/h8,12,19,21-25,34,37H,9-11,13-18H2,1-7H3,(H,35,36)/b12-8+/t19-,21-,22+,23+,24+,25+,28-,29+,30+,31-,32+/m1/s1

> <INCHI_KEY>
WXNIFHRIHUQKMQ-JXAGPYDFSA-N

> <FORMULA>
C32H50O6

> <MOLECULAR_WEIGHT>
530.746

> <EXACT_MASS>
530.36073933

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
60.78735085986277

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,6S,7S,8R,10S,11S,12S,15R,16R)-10-(acetyloxy)-6-hydroxy-15-[(2R,4E)-6-hydroxy-6-methylhept-4-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecane-7-carboxylic acid

> <ALOGPS_LOGP>
5.23

> <JCHEM_LOGP>
4.600166191333334

> <ALOGPS_LOGS>
-5.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.71692393385332

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.372848613499691

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5822512252563277

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
146.44310000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.78e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,6S,7S,8R,10S,11S,12S,15R,16R)-10-(acetyloxy)-6-hydroxy-15-[(2R,4E)-6-hydroxy-6-methylhept-4-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecane-7-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 88 92  0  0  0  0  0  0  0  0999 V2000
    4.6651   -0.9499    2.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8401   -1.8037    1.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2887   -2.7006    1.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339   -1.4293    1.8782 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6126   -2.1546    1.0375 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1770   -3.4176    1.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3464   -4.3151    0.8637 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0558   -5.6919    1.4979 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8393   -5.5134    2.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1840   -6.5313    1.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628   -7.3999    2.6638 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236   -6.3250    0.9804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8606   -6.5360    0.4689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4428   -7.7045    1.0576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0106   -5.7596   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5453   -4.4489   -0.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8558   -3.5855    0.2533 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7496   -2.6852    1.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7792   -2.0413    0.0848 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3651   -1.4609   -1.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054    0.0672   -1.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6365    0.8452   -0.2897 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5644    1.0063    0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1109    2.2527   -0.7246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0858    3.4660   -0.7782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2626    3.2372   -1.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3645    4.7943   -1.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2968    4.8047   -2.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215    4.9397   -2.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3539    4.9546   -4.0034 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9055    6.3510   -4.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849    3.9231   -3.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652    4.6190   -5.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700    2.4912    0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4600    1.1300    0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7038    0.0786    0.0128 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5834   -0.2064   -1.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846   -1.2547    0.7583 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5950    0.0966    2.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239   -1.0728    3.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7119   -1.2615    2.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951   -2.4385    0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0618   -3.9535    2.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259   -3.1304    2.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941   -4.5328    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7625   -4.9463    2.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2387   -5.0024    3.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1220   -6.4771    3.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9284   -6.9284    1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1940   -6.8863   -0.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7475   -8.1984    1.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7931   -5.5680    0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4866   -6.3824   -0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8498   -4.6449   -1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4200   -3.9543   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8114   -2.6541    0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5735   -2.5813    2.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8052   -1.8845   -2.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3942   -1.8139   -1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0253    0.3159   -2.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4566    0.3773   -1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9258    0.0518    1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735    1.5288    1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4648    1.5769    0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3049    2.1561   -1.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5071    3.6231    0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8290    4.1625   -1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9683    2.5080   -1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9255    2.8807   -2.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3647    5.0402   -0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0956    5.6131   -1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3644    4.7264   -3.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2572    5.0579   -1.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0965    7.0895   -4.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118    6.3797   -5.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6161    6.6738   -3.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9889    3.8898   -4.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2330    4.1444   -3.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0958    2.9137   -3.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1178    3.7318   -4.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8005    3.1761    1.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9204    2.9316   -0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5473    1.0003    0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610    1.0932    1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1756   -0.9964   -1.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7285    0.6717   -1.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5904   -0.5253   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0238   -0.9531    1.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 35  1  0
 35 34  1  0
 24 22  1  0
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 27 28  1  0
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 36 37  1  6
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 33 80  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       4.665  -0.950   2.719  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.840  -1.804   1.805  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.289  -2.701   1.106  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.534  -1.429   1.878  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.613  -2.155   1.038  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.177  -3.418   1.788  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.346  -4.315   0.864  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.056  -5.692   1.498  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.839  -5.513   2.815  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.184  -6.531   1.808  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.263  -7.400   2.664  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.224  -6.325   0.980  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.861  -6.536   0.469  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.443  -7.705   1.058  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.011  -5.760  -0.174  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.545  -4.449  -0.793  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.856  -3.586   0.253  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.750  -2.685   1.065  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.779  -2.041   0.085  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.365  -1.461  -1.206  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.405   0.067  -1.361  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.637   0.845  -0.290  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.564   1.006   0.952  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.111   2.253  -0.725  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.086   3.466  -0.778  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.263   3.237  -1.735  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.365   4.794  -1.141  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.297   4.805  -2.493  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.621   4.940  -2.680  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.354   4.955  -4.003  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.906   6.351  -4.287  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.485   3.923  -3.994  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.465   4.619  -5.067  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.070   2.491   0.253  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.460   1.130   0.850  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.704   0.079   0.013  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.583  -0.206  -1.244  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.385  -1.255   0.758  0.00  0.00           C+0
HETATM   39  H   UNK     0       4.595   0.097   2.412  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.324  -1.073   3.749  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.712  -1.262   2.659  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.095  -2.438   0.095  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.062  -3.954   2.149  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.626  -3.130   2.691  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.994  -4.533   0.001  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.763  -4.946   2.672  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.239  -5.002   3.575  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.122  -6.477   3.255  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.928  -6.928   1.299  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.194  -6.886  -0.330  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.748  -8.198   1.531  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.793  -5.568   0.571  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.487  -6.382  -0.942  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.850  -4.645  -1.618  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.420  -3.954  -1.226  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.811  -2.654   0.836  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.573  -2.581   2.131  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.805  -1.885  -2.049  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.394  -1.814  -1.345  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.025   0.316  -2.360  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.457   0.377  -1.379  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.926   0.052   1.339  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.073   1.529   1.778  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.465   1.577   0.703  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.305   2.156  -1.735  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.507   3.623   0.223  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.829   4.162  -1.889  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.968   2.508  -1.332  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.926   2.881  -2.714  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.365   5.040  -0.360  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.096   5.613  -1.121  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.364   4.726  -3.354  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.257   5.058  -1.803  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.096   7.090  -4.340  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.412   6.380  -5.259  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.616   6.674  -3.518  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.989   3.890  -4.967  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.233   4.144  -3.225  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.096   2.914  -3.813  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.118   3.732  -4.875  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.801   3.176   1.065  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.920   2.932  -0.279  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.547   1.000   0.829  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.161   1.093   1.904  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.176  -0.996  -1.877  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.728   0.672  -1.878  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.590  -0.525  -0.951  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.024  -0.953   1.753  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    4    3    1                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   38    4    6   42                                             
CONECT    6    7    5   43   44                                             
CONECT    7   45    8   17    6                                             
CONECT    8    9   13   10    7                                             
CONECT    9    8   46   47   48                                             
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   49                                                       
CONECT   13   15   14    8   50                                             
CONECT   14   13   51                                                       
CONECT   15   13   16   52   53                                             
CONECT   16   15   17   54   55                                             
CONECT   17   18   19   16    7                                             
CONECT   18   17   19   56   57                                             
CONECT   19   38   20   17   18                                             
CONECT   20   19   21   58   59                                             
CONECT   21   22   20   60   61                                             
CONECT   22   24   23   21   36                                             
CONECT   23   22   62   63   64                                             
CONECT   24   22   34   25   65                                             
CONECT   25   24   27   26   66                                             
CONECT   26   25   67   68   69                                             
CONECT   27   28   25   70   71                                             
CONECT   28   27   29   72                                                  
CONECT   29   28   30   73                                                  
CONECT   30   31   32   29   33                                             
CONECT   31   30   74   75   76                                             
CONECT   32   30   77   78   79                                             
CONECT   33   30   80                                                       
CONECT   34   35   24   81   82                                             
CONECT   35   36   34   83   84                                             
CONECT   36   35   38   37   22                                             
CONECT   37   36   85   86   87                                             
CONECT   38    5   36   19   88                                             
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    6                                                            
CONECT   45    7                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   18                                                            
CONECT   57   18                                                            
CONECT   58   20                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   21                                                            
CONECT   62   23                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   26                                                            
CONECT   68   26                                                            
CONECT   69   26                                                            
CONECT   70   27                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   31                                                            
CONECT   75   31                                                            
CONECT   76   31                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
CONECT   79   32                                                            
CONECT   80   33                                                            
CONECT   81   34                                                            
CONECT   82   34                                                            
CONECT   83   35                                                            
CONECT   84   35                                                            
CONECT   85   37                                                            
CONECT   86   37                                                            
CONECT   87   37                                                            
CONECT   88   38                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  184    0
END

RDKit          3D

88 92  0  0  0  0  0  0  0  0999 V2000
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 12 49  1  0
 33 80  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1S,3R,6S,7S,8R,10S,11S,12S,15R,16R)-10-(Acetyloxy)-6-hydroxy-15-[(2R,4E)-6-hydroxy-6-methylhept-4-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.0,.0,.0,]octadecane-7-carboxylate	Generator

Chemical Formula

C₃₂H₅₀O₆

Average Mass

530.7460 Da

Monoisotopic Mass

530.36074 Da

IUPAC Name

(1S,3R,6S,7S,8R,10S,11S,12S,15R,16R)-10-(acetyloxy)-6-hydroxy-15-[(2R,4E)-6-hydroxy-6-methylhept-4-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecane-7-carboxylic acid

Traditional Name

(1S,3R,6S,7S,8R,10S,11S,12S,15R,16R)-10-(acetyloxy)-6-hydroxy-15-[(2R,4E)-6-hydroxy-6-methylhept-4-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecane-7-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@]1(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]23C([H])([H])[C@]22C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2([H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]13[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(\[H])=C(/[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C32H50O6/c1-19(9-8-12-27(3,4)37)21-10-13-29(6)25-22(38-20(2)33)17-23-30(7,26(35)36)24(34)11-14-31(23)18-32(25,31)16-15-28(21,29)5/h8,12,19,21-25,34,37H,9-11,13-18H2,1-7H3,(H,35,36)/b12-8+/t19-,21-,22+,23+,24+,25+,28-,29+,30+,31-,32+/m1/s1

InChI Key

WXNIFHRIHUQKMQ-JXAGPYDFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, 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
Combretum quadrangulare	JEOL database	Toume, K., et al, J. Nat. Prod. 74, 249 (2011)

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	5.23	ALOGPS
logP	4.6	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	4.37	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	146.44 m³·mol⁻¹	ChemAxon
Polarizability	60.79 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

103883996

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

51041527

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Toume, K., et al. (2011). Toume, K., et al, J. Nat. Prod. 74, 249 (2011). J. Nat. Prod..

Showing NP-Card for combretic acid A (NP0040260)

MOL for NP0040260 (combretic acid A)

3D MOL for NP0040260 (combretic acid A)

3D SDF for NP0040260 (combretic acid A)

3D-SDF for NP0040260 (combretic acid A)

PDB for NP0040260 (combretic acid A)

3D PDB for NP0040260 (combretic acid A)

SMILES for NP0040260 (combretic acid A)

INCHI for NP0040260 (combretic acid A)

Structure for NP0040260 (combretic acid A)

3D Structure for NP0040260 (combretic acid A)