NP-MRD: Showing NP-Card for 27-p-Coumaroyloxyursolic acid (NP0137982)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-05-31 16:41:50 UTC

Updated at

2022-05-31 16:41:50 UTC

NP-MRD ID

NP0137982

Secondary Accession Numbers

None

Natural Product Identification

Common Name

27-p-Coumaroyloxyursolic acid

Description

27-P-Coumaroyloxyursolic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on 27-p-Coumaroyloxyursolic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305312218412D          

 53 58  0  0  1  0            999 V2000
    4.4270    3.9849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    4.6993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    7.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6645   -1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6645    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6907    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  1  0  0  0
 22 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  6  0  0  0
 25 28  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 16 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  6  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 35 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 16 49  1  0  0  0  0
 33 49  1  0  0  0  0
 49 50  1  6  0  0  0
 19 51  1  6  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
M  END

     RDKit          3D

 99104  0  0  0  0  0  0  0  0999 V2000
   -2.1390    4.9298   -0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8572    4.1014   -0.8493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1736    3.7367    0.4215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5687    2.3869    0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6142    2.3309    1.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1605    1.0936    2.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8441   -0.0009    1.3940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5921   -1.2672    1.6456 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4622   -1.8717    2.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0773   -0.8869    1.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0025   -2.0576    1.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6018   -3.2643    0.7495 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9582   -4.3954    1.5324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1686   -3.4209    0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5289   -4.6307    1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1043   -3.8382   -1.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3373   -2.2071    0.5208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8738   -2.5109    0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817   -1.2142    0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577   -0.0808    1.1798 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3363   -0.4332    2.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2164    1.1445    0.5431 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4546    1.0732   -0.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4607    0.1491   -1.2768 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8965   -0.1148   -2.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    0.5092   -3.4954 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9514   -1.0985   -2.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900   -1.7405   -1.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5438   -2.7309   -1.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0167   -3.3598   -0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0149   -4.3095   -0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5738   -4.6487   -1.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5772   -5.5975   -1.9638 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1280   -4.0432   -3.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1152   -3.0856   -3.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5892    1.5411    1.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1537    2.7715    0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3002    4.0033    0.5201 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6633    4.6091    1.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1228    5.7598    1.8962 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802    3.8641    3.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7767    5.0313   -0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3452    4.8166   -1.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1395    4.7437   -1.9378 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4641    4.0642   -3.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579    4.3105   -0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173    5.4951   -1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9256    5.6778    0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2906    3.1219   -1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5817    4.5297    1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1200    3.2999    1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7551    1.0359    3.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2465    1.2935    2.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2428    0.3187    0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7449   -2.7152    3.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3179   -1.0880    3.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4317   -2.3441    3.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4229   -0.2903    2.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1584   -0.2352    0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3356   -2.3135    2.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9686   -1.6414    1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2756   -3.3885   -0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9655   -5.1663    0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4581   -4.6742    0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7888   -4.6725    2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9754   -5.5637    0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5622   -2.9870   -1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0865   -3.9627   -1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7109   -4.7584   -1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4926   -1.5957   -0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5041   -2.9680    1.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -3.2181   -0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6973   -0.9227   -0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8743   -1.5139    0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0288    0.1689    3.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4383   -0.2696    2.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2872   -1.5408    2.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8195    2.0454   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372    0.8943   -1.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2848   -1.2883   -3.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1082   -1.4979   -0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5717   -3.0910    0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3295   -4.7579    0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3869   -6.5912   -2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5660   -4.3055   -4.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7903   -2.6356   -3.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5993    1.7047    2.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161    0.7462    0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1248    2.9325    1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5574    2.6633   -0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931    3.6059    3.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331    6.0655   -0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8978    5.1119   -0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7210    5.6742   -2.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604    3.9239   -2.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4945    5.8072   -2.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1242    3.1269   -3.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2532    4.7536   -4.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5511    3.8390   -3.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 27 25  1  0
 25 26  2  0
 25 24  1  0
 24 23  1  0
 22 23  1  6
 22 36  1  0
 36 37  1  0
 37 38  1  0
 38 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44  2  1  0
  2  1  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 38 39  1  1
 39 41  1  0
 39 40  2  0
 35 29  1  0
  4 22  1  0
 20  7  1  0
 20 22  1  0
  3 38  1  0
 17  8  1  0
 27 80  1  0
 28 81  1  0
 30 82  1  0
 31 83  1  0
 33 84  1  0
 34 85  1  0
 35 86  1  0
 23 78  1  0
 23 79  1  0
 36 87  1  0
 36 88  1  0
 37 89  1  0
 37 90  1  0
 42 92  1  0
 42 93  1  0
 43 94  1  0
 43 95  1  0
 44 96  1  6
 45 97  1  0
 45 98  1  0
 45 99  1  0
  2 49  1  6
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 50  1  1
  5 51  1  0
  6 52  1  0
  6 53  1  0
  7 54  1  6
  9 55  1  0
  9 56  1  0
  9 57  1  0
 10 58  1  0
 10 59  1  0
 11 60  1  0
 11 61  1  0
 12 62  1  6
 13 63  1  0
 15 64  1  0
 15 65  1  0
 15 66  1  0
 16 67  1  0
 16 68  1  0
 16 69  1  0
 17 70  1  6
 18 71  1  0
 18 72  1  0
 19 73  1  0
 19 74  1  0
 21 75  1  0
 21 76  1  0
 21 77  1  0
 41 91  1  0
M  END


  Mrv1652305312218412D          

 53 58  0  0  1  0            999 V2000
    4.4270    3.9849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    4.6993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    7.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6645   -1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6645    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6907    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  1  0  0  0
 22 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  6  0  0  0
 25 28  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 16 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  6  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 35 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 16 49  1  0  0  0  0
 33 49  1  0  0  0  0
 49 50  1  6  0  0  0
 19 51  1  6  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0137982

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(=C(\[H])C1=CC=C(O)C=C1)C(=O)OC[C@@]12CC[C@]3(CC[C@@]([H])(C)[C@]([H])(C)[C@@]3([H])C1=CC[C@]1([H])[C@@]3(C)CC[C@]([H])(O)C(C)(C)C3([H])CC[C@@]21C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H54O6/c1-24-15-20-38(34(43)44)21-22-39(23-45-32(42)14-9-26-7-10-27(40)11-8-26)28(33(38)25(24)2)12-13-30-36(5)18-17-31(41)35(3,4)29(36)16-19-37(30,39)6/h7-12,14,24-25,29-31,33,40-41H,13,15-23H2,1-6H3,(H,43,44)/b14-9+/t24-,25+,29?,30-,31+,33+,36+,37-,38+,39+/m1/s1

> <INCHI_KEY>
RZHJGXXCTIXCRI-XKSDTODMSA-N

> <FORMULA>
C39H54O6

> <MOLECULAR_WEIGHT>
618.855

> <EXACT_MASS>
618.392039459

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
70.86151544839515

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4aS,6aR,6bR,10S,12aR,12bR,14bS)-10-hydroxy-6a-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-1,2,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <JCHEM_LOGP>
8.03135964933333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.39866093806834

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.486317042073499

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351234906324373

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
177.02130000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4aS,6aR,6bR,10S,12aR,12bR,14bS)-10-hydroxy-6a-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-22         0                                  
HETATM    1  H   UNK     0       8.264   7.438   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       6.724   7.438   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.954   8.772   0.000  0.00  0.00           C+0
HETATM    4  H   UNK     0       4.414   8.772   0.000  0.00  0.00           H+0
HETATM    5  C   UNK     0       6.724  10.106   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.954  11.439   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.724  12.773   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.264  12.773   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.034  14.107   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.034  11.439   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.264  10.106   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.954   6.105   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.414   6.105   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       6.724   4.771   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0      10.574  -1.897   0.000  0.00  0.00           H+0
HETATM   24  C   UNK     0      12.114  -1.897   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0       8.264  -0.564   0.000  0.00  0.00           H+0
HETATM   27  C   UNK     0       9.034  -1.897   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0      10.574   0.770   0.000  0.00  0.00           H+0
HETATM   30  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0       3.644   2.104   0.000  0.00  0.00           H+0
HETATM   35  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   40  H   UNK     0      -0.976   2.104   0.000  0.00  0.00           H+0
HETATM   41  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.883   2.630   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.831   3.620   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   46  H   UNK     0       1.334   3.437   0.000  0.00  0.00           H+0
HETATM   47  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.023   3.635   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.574   3.437   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      12.114   3.437   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       9.804   4.771   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10    5                                                       
CONECT   12    2   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   30   49                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   28   51                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   19   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   16   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35   49                                             
CONECT   34   33                                                            
CONECT   35   33   36   37   45                                             
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42   35   46   47                                             
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   16   33   50                                             
CONECT   50   49                                                            
CONECT   51   19   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

View in JSmol

Synonyms

Value	Source
27-p-Coumaroyloxyursolate	Generator

Chemical Formula

C₃₉H₅₄O₆

Average Mass

618.8550 Da

Monoisotopic Mass

618.39204 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

73584-67-5

SMILES

[H]\C(=C(\[H])C1=CC=C(O)C=C1)C(=O)OC[C@@]12CC[C@]3(CC[C@@]([H])(C)[C@]([H])(C)[C@@]3([H])C1=CC[C@]1([H])[C@@]3(C)CC[C@]([H])(O)C(C)(C)C3([H])CC[C@@]21C)C(O)=O

InChI Identifier

InChI=1S/C39H54O6/c1-24-15-20-38(34(43)44)21-22-39(23-45-32(42)14-9-26-7-10-27(40)11-8-26)28(33(38)25(24)2)12-13-30-36(5)18-17-31(41)35(3,4)29(36)16-19-37(30,39)6/h7-12,14,24-25,29-31,33,40-41H,13,15-23H2,1-6H3,(H,43,44)/b14-9+/t24-,25+,29?,30-,31+,33+,36+,37-,38+,39+/m1/s1

InChI Key

RZHJGXXCTIXCRI-XKSDTODMSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Coumaric acid ester
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Fatty acyl
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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

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

29365090

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71307358

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 27-p-Coumaroyloxyursolic acid (NP0137982)

MOL for NP0137982 (27-p-Coumaroyloxyursolic acid)

3D MOL for NP0137982 (27-p-Coumaroyloxyursolic acid)

3D SDF for NP0137982 (27-p-Coumaroyloxyursolic acid)

3D-SDF for NP0137982 (27-p-Coumaroyloxyursolic acid)

PDB for NP0137982 (27-p-Coumaroyloxyursolic acid)

3D PDB for NP0137982 (27-p-Coumaroyloxyursolic acid)

SMILES for NP0137982 (27-p-Coumaroyloxyursolic acid)

INCHI for NP0137982 (27-p-Coumaroyloxyursolic acid)

Structure for NP0137982 (27-p-Coumaroyloxyursolic acid)

3D Structure for NP0137982 (27-p-Coumaroyloxyursolic acid)