NP-MRD: Showing NP-Card for Arenobufagin 3-hemisuberate (NP0141192)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-06-29 22:16:54 UTC

Updated at

2022-06-29 22:16:54 UTC

NP-MRD ID

NP0141192

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Arenobufagin 3-hemisuberate

Description

Arenobufagin 3-hemisuberate belongs to the class of organic compounds known as bufanolides and derivatives. These are steroid lactones containing a pyran-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative. Based on a literature review very few articles have been published on Arenobufagin 3-hemisuberate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306302200162D          

 41 45  0  0  1  0            999 V2000
   -5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6018    2.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4222    2.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7578    1.3770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5648    1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8197    0.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6267    0.2494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1787    0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9857    0.6909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9238    1.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1168    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7628    1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8984    0.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 11 10  1  1  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 20 26  1  0  0  0  0
 16 27  1  1  0  0  0
 15 28  1  1  0  0  0
 12 29  1  6  0  0  0
  5 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
M  END

     RDKit          3D

 85 89  0  0  0  0  0  0  0  0999 V2000
    0.2482    0.2791   -1.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3754    0.5591   -0.3147 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3082    1.7853    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3838    1.5874    1.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0151    0.2629    1.3249 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3984    0.2562    0.9903 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4060   -0.0797    1.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1222   -0.4052    3.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8242   -0.0440    1.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7765   -0.4332    2.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1941   -0.4249    2.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8237   -1.2979    1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3870   -1.2017   -0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5572    0.1997   -0.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1181    0.2974   -2.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6608   -0.7011   -2.9010 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1885    1.4979   -2.9458 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3830   -0.8592    0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1068   -0.6749    0.5141 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6786   -0.6214    1.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0167    0.1177    1.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6200   -0.0662    0.5420 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8783    0.7543   -0.4637 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3947    0.4684   -1.8204 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3804    1.6852   -2.5437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7635   -0.0443   -1.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2005   -0.3346   -2.9997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6897   -0.2532   -0.7476 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9820   -1.7449   -0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9240    0.5904   -0.9004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1646   -0.1388   -1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8965   -0.0603   -2.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0686   -0.7827   -2.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5134   -1.5893   -1.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5536   -2.2675   -1.4305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7959   -1.6380   -0.2968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6687   -0.9588   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9782    1.5207    0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4791    1.6297    0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0765    0.1913    0.5547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6264   -0.4601    1.6535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567    0.9783   -2.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3347    0.5778   -1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049   -0.7711   -1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6414    2.4204   -0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252    2.4154    0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0386    1.9567    2.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2134    2.3221    0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016   -0.0593    2.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0507    1.0228    1.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9254   -0.6378    0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5080   -1.4664    2.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6441    0.2907    3.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7876   -0.5646    3.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4970    0.6584    1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7575   -2.4017    1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9583   -1.0994    1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4590   -1.7050   -0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1779   -1.7920   -0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6470    0.5009   -0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0319    0.9326   -0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5067    1.4657   -3.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8237   -1.0232   -0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5561   -1.8363    1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5072   -1.5427   -0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9309   -1.6825    2.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0117   -0.2490    2.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7225   -0.3924    2.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9052    1.1735    2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4665   -1.1450    0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0687    1.8346   -0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7410   -0.2952   -2.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6314    1.5487   -3.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0436   -2.0843    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8249   -2.0366   -1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0956   -2.3083   -1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7522    1.2724   -1.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5885    0.5528   -3.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6820   -0.7607   -3.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1608   -1.0682    0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4685    1.0418    1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3907    2.5119    0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3165    2.0910    1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0618    2.2541   -0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6762    0.1532    2.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  1
 28 30  1  0
 30 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  1
 40 22  1  0
 22 21  1  0
 21 20  1  0
 20 19  1  0
 19 18  1  0
 18  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  1  6
  2 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 17  1  0
 15 16  2  0
 30 31  1  0
 31 37  2  0
 37 36  1  0
 36 34  1  0
 34 35  2  0
 34 33  1  0
 33 32  2  0
 40 28  1  0
 23 22  1  0
 32 31  1  0
 26 28  1  0
  2 19  1  0
 29 74  1  0
 29 75  1  0
 29 76  1  0
 30 77  1  6
 38 81  1  0
 38 82  1  0
 39 83  1  0
 39 84  1  0
 41 85  1  0
 22 70  1  6
 21 68  1  0
 21 69  1  0
 20 66  1  0
 20 67  1  0
 19 65  1  6
 18 63  1  0
 18 64  1  0
  5 49  1  1
  4 47  1  0
  4 48  1  0
  3 45  1  0
  3 46  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
 23 71  1  1
 24 72  1  6
 25 73  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 17 62  1  0
 37 80  1  0
 33 79  1  0
 32 78  1  0
M  END


  Mrv1652306302200162D          

 41 45  0  0  1  0            999 V2000
   -5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6018    2.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4222    2.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7578    1.3770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5648    1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8197    0.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6267    0.2494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1787    0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9857    0.6909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9238    1.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1168    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7628    1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8984    0.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 11 10  1  1  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 20 26  1  0  0  0  0
 16 27  1  1  0  0  0
 15 28  1  1  0  0  0
 12 29  1  6  0  0  0
  5 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0141192

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@]12[C@H](CC[C@]1(O)[C@@H]1CC[C@@H]3C[C@H](CC[C@]3(C)[C@H]1[C@H](O)C2=O)OC(=O)CCCCCCC(O)=O)C1=COC(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H44O9/c1-30-15-13-21(41-26(36)8-6-4-3-5-7-24(33)34)17-20(30)10-11-23-27(30)28(37)29(38)31(2)22(14-16-32(23,31)39)19-9-12-25(35)40-18-19/h9,12,18,20-23,27-28,37,39H,3-8,10-11,13-17H2,1-2H3,(H,33,34)/t20-,21+,22-,23-,27-,28+,30+,31+,32+/m1/s1

> <INCHI_KEY>
LYCCSNYEMCXNRM-QCTKBPTFSA-N

> <FORMULA>
C32H44O9

> <MOLECULAR_WEIGHT>
572.695

> <EXACT_MASS>
572.298532997

$$$$

HEADER    PROTEIN                                 30-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-22         0                                  
HETATM    1  C   UNK     0     -10.669  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.669   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -13.337   0.000   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -14.670  -0.770   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -12.323   3.816   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -13.855   3.977   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -14.481   2.570   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -15.988   2.250   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -16.463   0.786   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -17.970   0.465   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -19.000   1.610   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -20.507   1.290   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -18.524   3.075   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -17.018   3.395   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -10.757   3.215   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -14.744   0.914   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   11                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   30                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10    2   12                                                  
CONECT   12   11   13   29                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   19   28                                             
CONECT   16   15   10   17   27                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   15   20                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   20                                                       
CONECT   27   16                                                            
CONECT   28   15                                                            
CONECT   29   12                                                            
CONECT   30    5   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

View in JSmol

Synonyms

Value	Source
Arenobufagin 3-hemisuberic acid	Generator

Chemical Formula

C₃₂H₄₄O₉

Average Mass

572.6950 Da

Monoisotopic Mass

572.29853 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@]12[C@H](CC[C@]1(O)[C@@H]1CC[C@@H]3C[C@H](CC[C@]3(C)[C@H]1[C@H](O)C2=O)OC(=O)CCCCCCC(O)=O)C1=COC(=O)C=C1

InChI Identifier

InChI=1S/C32H44O9/c1-30-15-13-21(41-26(36)8-6-4-3-5-7-24(33)34)17-20(30)10-11-23-27(30)28(37)29(38)31(2)22(14-16-32(23,31)39)19-9-12-25(35)40-18-19/h9,12,18,20-23,27-28,37,39H,3-8,10-11,13-17H2,1-2H3,(H,33,34)/t20-,21+,22-,23-,27-,28+,30+,31+,32+/m1/s1

InChI Key

LYCCSNYEMCXNRM-QCTKBPTFSA-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 bufanolides and derivatives. These are steroid lactones containing a pyran-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Bufanolides and derivatives

Alternative Parents

Substituents

Bufanolide-skeleton
Steroid ester
14-hydroxysteroid
Hydroxysteroid
12-oxosteroid
Oxosteroid
11-alpha-hydroxysteroid
11-hydroxysteroid
Medium-chain fatty acid
Pyranone
Heterocyclic fatty acid
Hydroxy fatty acid
Fatty acyl
Fatty acid
Pyran
Dicarboxylic acid or derivatives
Heteroaromatic compound
Tertiary alcohol
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Ketone
Lactone
Carboxylic acid
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

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

72975907

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

134715246

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Arenobufagin 3-hemisuberate (NP0141192)

MOL for NP0141192 (Arenobufagin 3-hemisuberate)

3D MOL for NP0141192 (Arenobufagin 3-hemisuberate)

3D SDF for NP0141192 (Arenobufagin 3-hemisuberate)

3D-SDF for NP0141192 (Arenobufagin 3-hemisuberate)

PDB for NP0141192 (Arenobufagin 3-hemisuberate)

3D PDB for NP0141192 (Arenobufagin 3-hemisuberate)

SMILES for NP0141192 (Arenobufagin 3-hemisuberate)

INCHI for NP0141192 (Arenobufagin 3-hemisuberate)

Structure for NP0141192 (Arenobufagin 3-hemisuberate)

3D Structure for NP0141192 (Arenobufagin 3-hemisuberate)