NP-MRD: Showing NP-Card for nonanoylbitalin A (NP0043268)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-06-21 00:43:30 UTC

Updated at

2021-06-30 00:18:51 UTC

NP-MRD ID

NP0043268

Secondary Accession Numbers

None

Natural Product Identification

Common Name

nonanoylbitalin A

Provided By

JEOL Database JEOL Logo

Description

Nonanoylbitalin A belongs to the class of organic compounds known as acetophenones. These are organic compounds containing the acetophenone structure. nonanoylbitalin A is found in Helichrysum italicum and Helichrysum italicum subsp. microphyllum. It was first documented in 2021 (PMID: 34125202). Based on a literature review very few articles have been published on Nonanoylbitalin A (PMID: 34122252) (PMID: 34100190) (PMID: 34098671) (PMID: 34098168).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102433D          

 56 57  0  0  0  0            999 V2000
   -2.6882    1.1172    5.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0190    0.2512    4.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5548   -0.0410    4.9979 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1817    0.3487    3.8370 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5032    0.0319    3.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0601   -0.4905    4.8532 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1967    0.4495    2.6228 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2470   -0.5668    2.1771 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6863   -1.9440    1.8000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6595   -1.9553    0.6638 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2168   -1.4345   -0.6625 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1818   -1.5560   -1.7818 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7416   -1.0724   -3.1186 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7071   -1.1872   -4.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236   -0.5061    3.6622 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5658    0.1163    2.2607 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4592   -1.1227    1.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859   -1.2853    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3077   -2.5749   -0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3409   -2.7370   -1.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0656   -4.0932   -2.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5894   -1.7688   -2.6471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962   -3.6671    0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0671   -3.4799    1.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2587   -2.2045    2.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2547   -1.8830    3.6262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7460    1.3181    5.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1963    1.6505    6.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1771    0.5228    5.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4149   -1.1097    5.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6732    1.4172    2.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4590    0.6069    1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805   -0.7065    2.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8047   -0.1519    1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281   -2.4034    2.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5266   -2.5931    1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3192   -2.9894    0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7744   -1.3772    0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1167   -2.0012   -0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5107   -0.3838   -0.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2952   -0.9656   -1.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8633   -2.6009   -1.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6248   -1.6631   -3.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0631   -0.0279   -3.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1727   -0.5743   -4.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297   -0.8451   -5.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3806   -2.2244   -4.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7968   -0.5697    3.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4398    0.7189    1.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6627    0.7230    2.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6338   -0.4303   -0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622   -4.0126   -3.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8496   -4.7980   -2.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817   -4.4530   -2.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9522   -4.6737    0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9036   -4.3124    2.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0  0  0  0
 15  2  1  0  0  0  0
 24 25  2  0  0  0  0
  2  1  2  3  0  0  0
 19 23  2  0  0  0  0
  2  3  1  0  0  0  0
 17 18  2  0  0  0  0
  3  4  1  0  0  0  0
 25 26  1  0  0  0  0
  4  5  1  0  0  0  0
 26 15  1  0  0  0  0
  5  7  1  0  0  0  0
 15 16  1  0  0  0  0
  7  8  1  0  0  0  0
 16 17  1  0  0  0  0
  8  9  1  0  0  0  0
 18 19  1  0  0  0  0
  9 10  1  0  0  0  0
 19 20  1  0  0  0  0
  5  6  2  0  0  0  0
 17 25  1  0  0  0  0
 10 11  1  0  0  0  0
 20 22  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 20 21  1  0  0  0  0
 13 14  1  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  0  0  0  0
 18 51  1  0  0  0  0
 15 48  1  1  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
M  END

     RDKit          3D

 56 57  0  0  0  0  0  0  0  0999 V2000
   -2.6882    1.1172    5.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0190    0.2512    4.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5548   -0.0410    4.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1817    0.3487    3.8370 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5032    0.0319    3.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0601   -0.4905    4.8532 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1967    0.4495    2.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2470   -0.5668    2.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6863   -1.9440    1.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6595   -1.9553    0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2168   -1.4345   -0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -1.5560   -1.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7416   -1.0724   -3.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7071   -1.1872   -4.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236   -0.5061    3.6622 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5658    0.1163    2.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4592   -1.1227    1.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859   -1.2853    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3077   -2.5749   -0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3409   -2.7370   -1.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0656   -4.0932   -2.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5894   -1.7688   -2.6471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962   -3.6671    0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0671   -3.4799    1.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2587   -2.2045    2.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2547   -1.8830    3.6262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7460    1.3181    5.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1963    1.6505    6.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1771    0.5228    5.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4149   -1.1097    5.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6732    1.4172    2.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4590    0.6069    1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805   -0.7065    2.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8047   -0.1519    1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281   -2.4034    2.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5266   -2.5931    1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3192   -2.9894    0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7744   -1.3772    0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1167   -2.0012   -0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5107   -0.3838   -0.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2952   -0.9656   -1.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8633   -2.6009   -1.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6248   -1.6631   -3.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0631   -0.0279   -3.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1727   -0.5743   -4.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297   -0.8451   -5.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3806   -2.2244   -4.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7968   -0.5697    3.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4398    0.7189    1.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6627    0.7230    2.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6338   -0.4303   -0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622   -4.0126   -3.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8496   -4.7980   -2.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817   -4.4530   -2.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9522   -4.6737    0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9036   -4.3124    2.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 15  2  1  0
 24 25  2  0
  2  1  2  3
 19 23  2  0
  2  3  1  0
 17 18  2  0
  3  4  1  0
 25 26  1  0
  4  5  1  0
 26 15  1  0
  5  7  1  0
 15 16  1  0
  7  8  1  0
 16 17  1  0
  8  9  1  0
 18 19  1  0
  9 10  1  0
 19 20  1  0
  5  6  2  0
 17 25  1  0
 10 11  1  0
 20 22  2  0
 11 12  1  0
 12 13  1  0
 20 21  1  0
 13 14  1  0
 23 55  1  0
 24 56  1  0
 18 51  1  0
 15 48  1  1
 16 49  1  0
 16 50  1  0
 21 52  1  0
 21 53  1  0
 21 54  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 14 47  1  0
M  END


  Mrv1652306212102433D          

 56 57  0  0  0  0            999 V2000
   -2.6882    1.1172    5.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0190    0.2512    4.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5548   -0.0410    4.9979 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1817    0.3487    3.8370 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5032    0.0319    3.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0601   -0.4905    4.8532 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1967    0.4495    2.6228 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2470   -0.5668    2.1771 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6863   -1.9440    1.8000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6595   -1.9553    0.6638 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2168   -1.4345   -0.6625 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1818   -1.5560   -1.7818 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7416   -1.0724   -3.1186 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7071   -1.1872   -4.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236   -0.5061    3.6622 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5658    0.1163    2.2607 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4592   -1.1227    1.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859   -1.2853    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3077   -2.5749   -0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3409   -2.7370   -1.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0656   -4.0932   -2.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5894   -1.7688   -2.6471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962   -3.6671    0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0671   -3.4799    1.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2587   -2.2045    2.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2547   -1.8830    3.6262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7460    1.3181    5.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1963    1.6505    6.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1771    0.5228    5.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4149   -1.1097    5.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6732    1.4172    2.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4590    0.6069    1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805   -0.7065    2.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8047   -0.1519    1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281   -2.4034    2.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5266   -2.5931    1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3192   -2.9894    0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7744   -1.3772    0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1167   -2.0012   -0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5107   -0.3838   -0.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2952   -0.9656   -1.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8633   -2.6009   -1.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6248   -1.6631   -3.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0631   -0.0279   -3.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1727   -0.5743   -4.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297   -0.8451   -5.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3806   -2.2244   -4.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7968   -0.5697    3.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4398    0.7189    1.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6627    0.7230    2.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6338   -0.4303   -0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622   -4.0126   -3.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8496   -4.7980   -2.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817   -4.4530   -2.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9522   -4.6737    0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9036   -4.3124    2.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0  0  0  0
 15  2  1  0  0  0  0
 24 25  2  0  0  0  0
  2  1  2  3  0  0  0
 19 23  2  0  0  0  0
  2  3  1  0  0  0  0
 17 18  2  0  0  0  0
  3  4  1  0  0  0  0
 25 26  1  0  0  0  0
  4  5  1  0  0  0  0
 26 15  1  0  0  0  0
  5  7  1  0  0  0  0
 15 16  1  0  0  0  0
  7  8  1  0  0  0  0
 16 17  1  0  0  0  0
  8  9  1  0  0  0  0
 18 19  1  0  0  0  0
  9 10  1  0  0  0  0
 19 20  1  0  0  0  0
  5  6  2  0  0  0  0
 17 25  1  0  0  0  0
 10 11  1  0  0  0  0
 20 22  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 20 21  1  0  0  0  0
 13 14  1  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  0  0  0  0
 18 51  1  0  0  0  0
 15 48  1  1  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043268

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C(C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]1([H])OC2=C([H])C([H])=C(C([H])=C2C1([H])[H])C(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O4/c1-4-5-6-7-8-9-10-22(24)25-15-16(2)21-14-19-13-18(17(3)23)11-12-20(19)26-21/h11-13,21H,2,4-10,14-15H2,1,3H3/t21-/m1/s1

> <INCHI_KEY>
NAQCTYLFZQYNHK-OAQYLSRUSA-N

> <FORMULA>
C22H30O4

> <MOLECULAR_WEIGHT>
358.478

> <EXACT_MASS>
358.214409446

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
40.44626844603765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2R)-5-acetyl-2,3-dihydro-1-benzofuran-2-yl]prop-2-en-1-yl nonanoate

> <ALOGPS_LOGP>
5.22

> <JCHEM_LOGP>
4.975790831

> <ALOGPS_LOGS>
-5.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.274339152303767

> <JCHEM_PKA_STRONGEST_BASIC>
-4.890503516944073

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
102.50759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2R)-5-acetyl-2,3-dihydro-1-benzofuran-2-yl]prop-2-en-1-yl nonanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 56 57  0  0  0  0  0  0  0  0999 V2000
   -2.6882    1.1172    5.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0190    0.2512    4.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5548   -0.0410    4.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1817    0.3487    3.8370 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5032    0.0319    3.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0601   -0.4905    4.8532 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1967    0.4495    2.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2470   -0.5668    2.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6863   -1.9440    1.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6595   -1.9553    0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2168   -1.4345   -0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -1.5560   -1.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7416   -1.0724   -3.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7071   -1.1872   -4.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236   -0.5061    3.6622 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5658    0.1163    2.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4592   -1.1227    1.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859   -1.2853    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3077   -2.5749   -0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3409   -2.7370   -1.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0656   -4.0932   -2.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5894   -1.7688   -2.6471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962   -3.6671    0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0671   -3.4799    1.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2587   -2.2045    2.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2547   -1.8830    3.6262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7460    1.3181    5.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1963    1.6505    6.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1771    0.5228    5.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4149   -1.1097    5.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6732    1.4172    2.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4590    0.6069    1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805   -0.7065    2.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8047   -0.1519    1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281   -2.4034    2.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5266   -2.5931    1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3192   -2.9894    0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7744   -1.3772    0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1167   -2.0012   -0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5107   -0.3838   -0.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2952   -0.9656   -1.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8633   -2.6009   -1.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6248   -1.6631   -3.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0631   -0.0279   -3.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1727   -0.5743   -4.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297   -0.8451   -5.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3806   -2.2244   -4.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7968   -0.5697    3.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4398    0.7189    1.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6627    0.7230    2.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6338   -0.4303   -0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622   -4.0126   -3.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8496   -4.7980   -2.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817   -4.4530   -2.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9522   -4.6737    0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9036   -4.3124    2.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 15  2  1  0
 24 25  2  0
  2  1  2  3
 19 23  2  0
  2  3  1  0
 17 18  2  0
  3  4  1  0
 25 26  1  0
  4  5  1  0
 26 15  1  0
  5  7  1  0
 15 16  1  0
  7  8  1  0
 16 17  1  0
  8  9  1  0
 18 19  1  0
  9 10  1  0
 19 20  1  0
  5  6  2  0
 17 25  1  0
 10 11  1  0
 20 22  2  0
 11 12  1  0
 12 13  1  0
 20 21  1  0
 13 14  1  0
 23 55  1  0
 24 56  1  0
 18 51  1  0
 15 48  1  1
 16 49  1  0
 16 50  1  0
 21 52  1  0
 21 53  1  0
 21 54  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 14 47  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      -2.688   1.117   5.555  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.019   0.251   4.770  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.555  -0.041   4.998  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.182   0.349   3.837  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.503   0.032   3.897  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.060  -0.491   4.853  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.197   0.450   2.623  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.247  -0.567   2.177  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.686  -1.944   1.800  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.660  -1.955   0.664  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.217  -1.435  -0.663  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.182  -1.556  -1.782  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.742  -1.072  -3.119  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.707  -1.187  -4.227  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.724  -0.506   3.662  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.566   0.116   2.261  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.459  -1.123   1.457  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.486  -1.285   0.082  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.308  -2.575  -0.446  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.341  -2.737  -1.931  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.066  -4.093  -2.525  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.589  -1.769  -2.647  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.096  -3.667   0.421  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.067  -3.480   1.807  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.259  -2.204   2.296  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.255  -1.883   3.626  0.00  0.00           O+0
HETATM   27  H   UNK     0      -3.746   1.318   5.411  0.00  0.00           H+0
HETATM   28  H   UNK     0      -2.196   1.651   6.364  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.177   0.523   5.860  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.415  -1.110   5.201  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.673   1.417   2.816  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.459   0.607   1.829  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.981  -0.707   2.981  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.805  -0.152   1.330  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.228  -2.403   2.684  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.527  -2.593   1.523  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.319  -2.989   0.526  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.774  -1.377   0.950  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.117  -2.001  -0.930  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.511  -0.384  -0.562  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.295  -0.966  -1.523  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.863  -2.601  -1.876  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.625  -1.663  -3.388  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.063  -0.028  -3.033  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.173  -0.574  -4.007  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.130  -0.845  -5.177  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.381  -2.224  -4.354  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.797  -0.570   3.897  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.440   0.719   1.995  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.663   0.723   2.151  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.634  -0.430  -0.573  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.062  -4.013  -3.617  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.850  -4.798  -2.237  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.082  -4.453  -2.213  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.952  -4.674   0.039  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.904  -4.312   2.484  0.00  0.00           H+0
CONECT    1    2   27   28                                                  
CONECT    2   15    1    3                                                  
CONECT    3    2    4   29   30                                             
CONECT    4    3    5                                                       
CONECT    5    4    7    6                                                  
CONECT    6    5                                                            
CONECT    7    5    8   31   32                                             
CONECT    8    7    9   33   34                                             
CONECT    9    8   10   35   36                                             
CONECT   10    9   11   37   38                                             
CONECT   11   10   12   39   40                                             
CONECT   12   11   13   41   42                                             
CONECT   13   12   14   43   44                                             
CONECT   14   13   45   46   47                                             
CONECT   15    2   26   16   48                                             
CONECT   16   15   17   49   50                                             
CONECT   17   18   16   25                                                  
CONECT   18   17   19   51                                                  
CONECT   19   23   18   20                                                  
CONECT   20   19   22   21                                                  
CONECT   21   20   52   53   54                                             
CONECT   22   20                                                            
CONECT   23   24   19   55                                                  
CONECT   24   23   25   56                                                  
CONECT   25   24   26   17                                                  
CONECT   26   25   15                                                       
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    3                                                            
CONECT   30    3                                                            
CONECT   31    7                                                            
CONECT   32    7                                                            
CONECT   33    8                                                            
CONECT   34    8                                                            
CONECT   35    9                                                            
CONECT   36    9                                                            
CONECT   37   10                                                            
CONECT   38   10                                                            
CONECT   39   11                                                            
CONECT   40   11                                                            
CONECT   41   12                                                            
CONECT   42   12                                                            
CONECT   43   13                                                            
CONECT   44   13                                                            
CONECT   45   14                                                            
CONECT   46   14                                                            
CONECT   47   14                                                            
CONECT   48   15                                                            
CONECT   49   16                                                            
CONECT   50   16                                                            
CONECT   51   18                                                            
CONECT   52   21                                                            
CONECT   53   21                                                            
CONECT   54   21                                                            
CONECT   55   23                                                            
CONECT   56   24                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  114    0
END

RDKit          3D

56 57  0  0  0  0  0  0  0  0999 V2000
   -2.6882    1.1172    5.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0190    0.2512    4.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5548   -0.0410    4.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1817    0.3487    3.8370 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5032    0.0319    3.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0601   -0.4905    4.8532 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1967    0.4495    2.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2470   -0.5668    2.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6863   -1.9440    1.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6595   -1.9553    0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2168   -1.4345   -0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -1.5560   -1.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7416   -1.0724   -3.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7071   -1.1872   -4.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236   -0.5061    3.6622 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5658    0.1163    2.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4592   -1.1227    1.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859   -1.2853    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3077   -2.5749   -0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3409   -2.7370   -1.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0656   -4.0932   -2.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5894   -1.7688   -2.6471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962   -3.6671    0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0671   -3.4799    1.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2587   -2.2045    2.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2547   -1.8830    3.6262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7460    1.3181    5.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1963    1.6505    6.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1771    0.5228    5.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4149   -1.1097    5.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6732    1.4172    2.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4590    0.6069    1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805   -0.7065    2.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8047   -0.1519    1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281   -2.4034    2.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5266   -2.5931    1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3192   -2.9894    0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7744   -1.3772    0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1167   -2.0012   -0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5107   -0.3838   -0.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2952   -0.9656   -1.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8633   -2.6009   -1.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6248   -1.6631   -3.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0631   -0.0279   -3.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1727   -0.5743   -4.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297   -0.8451   -5.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3806   -2.2244   -4.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7968   -0.5697    3.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4398    0.7189    1.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6627    0.7230    2.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6338   -0.4303   -0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622   -4.0126   -3.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8496   -4.7980   -2.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817   -4.4530   -2.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9522   -4.6737    0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9036   -4.3124    2.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 15  2  1  0
 24 25  2  0
  2  1  2  3
 19 23  2  0
  2  3  1  0
 17 18  2  0
  3  4  1  0
 25 26  1  0
  4  5  1  0
 26 15  1  0
  5  7  1  0
 15 16  1  0
  7  8  1  0
 16 17  1  0
  8  9  1  0
 18 19  1  0
  9 10  1  0
 19 20  1  0
  5  6  2  0
 17 25  1  0
 10 11  1  0
 20 22  2  0
 11 12  1  0
 12 13  1  0
 20 21  1  0
 13 14  1  0
 23 55  1  0
 24 56  1  0
 18 51  1  0
 15 48  1  1
 16 49  1  0
 16 50  1  0
 21 52  1  0
 21 53  1  0
 21 54  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 14 47  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₂H₃₀O₄

Average Mass

358.4780 Da

Monoisotopic Mass

358.21441 Da

IUPAC Name

2-[(2R)-5-acetyl-2,3-dihydro-1-benzofuran-2-yl]prop-2-en-1-yl nonanoate

Traditional Name

2-[(2R)-5-acetyl-2,3-dihydro-1-benzofuran-2-yl]prop-2-en-1-yl nonanoate

CAS Registry Number

Not Available

SMILES

[H]C([H])=C(C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]1([H])OC2=C([H])C([H])=C(C([H])=C2C1([H])[H])C(=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C22H30O4/c1-4-5-6-7-8-9-10-22(24)25-15-16(2)21-14-19-13-18(17(3)23)11-12-20(19)26-21/h11-13,21H,2,4-10,14-15H2,1,3H3/t21-/m1/s1

InChI Key

NAQCTYLFZQYNHK-OAQYLSRUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Helichrysum italicum	LOTUS Database	35616633
Helichrysum italicum subsp. Microphyllum	JEOL database	Taglialatela-Scafati, O., et al, J. Nat. Prod. 76, 346 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acetophenones. These are organic compounds containing the acetophenone structure.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Acetophenones

Direct Parent

Acetophenones

Alternative Parents

Substituents

Acetophenone
Coumaran
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Ether
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
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
logP	5.22	ALOGPS
logP	4.98	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	16.27	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	102.51 m³·mol⁻¹	ChemAxon
Polarizability	40.45 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

29419955

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71659267

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Stevens D, Harrison SL, Kolamunnage-Dona R, Lip GYH, Lane DA: The Atrial Fibrillation Better Care pathway for managing atrial fibrillation: a review. Europace. 2021 Jun 14. pii: 6298528. doi: 10.1093/europace/euab092. [PubMed:34125202 ]
Goldberg AE, Lee C: Accessibility and Historical Change: An Emergent Cluster Led Uncles and Aunts to Become Aunts and Uncles. Front Psychol. 2021 May 26;12:662884. doi: 10.3389/fpsyg.2021.662884. eCollection 2021. [PubMed:34122252 ]
Arumugam S, Abul Asan Sathali MS, Ramaiah S, Krishnan G: Diversification of Dawkinsia filamentosa (Valenciennes, 1844) and their growth conditions by the impact of toxic metals in the river Tamiraparani. Ecotoxicology. 2021 Aug;30(6):1043-1055. doi: 10.1007/s10646-021-02427-0. Epub 2021 Jun 7. [PubMed:34100190 ]
Wang C, Li H, Zhao Y, Cheng R, Shi XX, Gao JH, Ren XY: [Study on the effect of antibiotics application in perioperative period on carotid artery and serum interleukin-6 in periodontitis rats with hyperlipidemia or diabetes]. Zhonghua Kou Qiang Yi Xue Za Zhi. 2021 Jun 9;56(6):557-564. doi: 10.3760/cma.j.cn112144-20210131-00051. [PubMed:34098671 ]
Somfai T, Hirao Y: Vitrification of immature bovine oocytes in protein-free media: The impact of the cryoprotectant treatment protocol, base medium, and ovary storage. Theriogenology. 2021 May 28;172:47-54. doi: 10.1016/j.theriogenology.2021.05.029. [PubMed:34098168 ]
Taglialatela-Scafati, O., et al. (2013). Taglialatela-Scafati, O., et al, J. Nat. Prod. 76, 346 (2013). J. Nat. Prod..

Showing NP-Card for nonanoylbitalin A (NP0043268)

MOL for NP0043268 (nonanoylbitalin A)

3D MOL for NP0043268 (nonanoylbitalin A)

3D SDF for NP0043268 (nonanoylbitalin A)

3D-SDF for NP0043268 (nonanoylbitalin A)

PDB for NP0043268 (nonanoylbitalin A)

3D PDB for NP0043268 (nonanoylbitalin A)

SMILES for NP0043268 (nonanoylbitalin A)

INCHI for NP0043268 (nonanoylbitalin A)

Structure for NP0043268 (nonanoylbitalin A)

3D Structure for NP0043268 (nonanoylbitalin A)