NP-MRD: Showing NP-Card for cochinchinoid A (NP0043531)

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Record Information

Version

1.0

Created at

2021-06-21 00:54:53 UTC

Updated at

2021-06-30 00:19:15 UTC

NP-MRD ID

NP0043531

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cochinchinoid A

Provided By

JEOL Database JEOL Logo

Description

(1R,2R,5R,6S,10R,11S,12R,15R,16R,18S,19R)-6-(furan-3-yl)-6,18-dihydroxy-1,5,10,15-tetramethyl-16-{[(2R)-2-methylbutanoyl]oxy}-7-oxo-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]Nonadec-8-en-11-yl (2R)-2-methylbutanoate belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17. cochinchinoid A is found in Walsura cochinchinensis. It was first documented in 2013 (Han, M. -L., et al.). Based on a literature review very few articles have been published on (1R,2R,5R,6S,10R,11S,12R,15R,16R,18S,19R)-6-(furan-3-yl)-6,18-dihydroxy-1,5,10,15-tetramethyl-16-{[(2R)-2-methylbutanoyl]oxy}-7-oxo-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]Nonadec-8-en-11-yl (2R)-2-methylbutanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102543D          

 95100  0  0  0  0            999 V2000
   -1.6639    1.4972   -5.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7117   -0.0233   -5.2375 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1029   -0.5553   -3.9327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3500   -2.0529   -3.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3945   -0.3076   -3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1485   -0.3214   -4.8351 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7580   -0.0664   -2.5861 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1709    0.1200   -2.3100 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6589   -1.1022   -1.5073 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3817   -2.3827   -2.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9016   -3.2943   -1.0846 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1683   -2.6135    0.2741 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5991   -2.9864    0.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1773   -2.9004    1.4257 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1599   -2.9241    0.8844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1309   -3.5244    1.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622   -4.0402    2.7159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4572   -3.5165    0.8792 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4061   -4.5441   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8092   -2.1013    0.3946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2174   -1.9916   -0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936   -1.8006    2.5236 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1914   -0.3345    2.0123 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1725   -0.0806    1.6709 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328   -0.0168    0.7902 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5772    0.1130    1.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6748    1.2680   -0.0349 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6020    2.5689    0.8019 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4949    3.8681   -0.0132 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8744    3.6986   -1.4102 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6157    3.2755   -1.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6661    2.6400   -2.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    2.9296   -3.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2609    4.2957   -3.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567    4.8075   -4.7822 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287    4.9733   -2.3253 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2614    5.6660   -2.0473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060    5.9552   -2.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3542    6.9247   -1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4926    7.6020   -1.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9668    7.1263   -2.8083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1242    6.1403   -3.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310    1.4498   -1.4685 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8346    1.8127   -1.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9405   -1.1832   -0.1848 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6343    1.8663   -5.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1820    1.9568   -4.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535    1.8350   -6.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1956   -0.4492   -6.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7603   -0.3381   -5.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5771   -0.0295   -3.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8904   -2.6180   -4.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9219   -2.4246   -2.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4223   -2.2737   -3.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452    0.1813   -3.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7446   -1.0500   -1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8380   -3.4574   -1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141   -4.2543   -1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8902   -2.5353    1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3523   -2.7118   -0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6759   -4.0716    0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942   -3.8858    1.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2179   -3.8314    1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3953   -4.6997   -0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7234   -4.2293   -1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0523   -5.5125    0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7160   -1.4009    1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0953   -1.7659   -0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3284   -2.5807   -1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4415   -0.9492   -0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9609   -2.3340    0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5014   -1.9558    3.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425   -1.9290    3.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4308    0.3470    2.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7055   -0.2017    2.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8419    1.1437    1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3253   -0.2516    0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7293   -0.4487    2.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269    1.0491   -0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7258    2.5063    1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591    2.6690    1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9307    4.6091    0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    4.2779   -0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1956    4.0080   -0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7734    2.3174   -0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0736    3.1836   -2.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830    2.3883   -4.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3344    6.3548   -2.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2339    7.1010   -0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0621    8.4070   -1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3756    5.6729   -4.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0192    2.6474   -0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2331    2.1053   -2.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4587    0.9825   -1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8665   -1.1502   -0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
 16 17  2  0  0  0  0
  5  7  1  0  0  0  0
 27 28  1  0  0  0  0
 43 32  1  0  0  0  0
 30 29  1  0  0  0  0
 29 28  1  0  0  0  0
 30 32  1  0  0  0  0
 18 19  1  0  0  0  0
 22 14  1  0  0  0  0
  2  1  1  0  0  0  0
 15 16  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 36  1  0  0  0  0
 36 30  1  0  0  0  0
  5  6  2  0  0  0  0
 36 38  1  0  0  0  0
 38 42  2  0  0  0  0
 22 23  1  0  0  0  0
 14 12  1  0  0  0  0
 12 45  1  0  0  0  0
 25 23  1  0  0  0  0
 42 41  1  0  0  0  0
 41 40  1  0  0  0  0
 40 39  2  0  0  0  0
 39 38  1  0  0  0  0
 25 45  1  0  0  0  0
 34 35  2  0  0  0  0
 16 18  1  0  0  0  0
 12 13  1  1  0  0  0
  3  2  1  0  0  0  0
 25 26  1  1  0  0  0
 18 20  1  0  0  0  0
 43 44  1  1  0  0  0
  3  4  1  0  0  0  0
 36 37  1  1  0  0  0
 14 15  1  0  0  0  0
 25 27  1  0  0  0  0
 23 24  1  0  0  0  0
 45  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9  8  1  0  0  0  0
 27 79  1  6  0  0  0
  8  7  1  0  0  0  0
  8 43  1  0  0  0  0
 30 31  1  1  0  0  0
 27 43  1  0  0  0  0
 12 11  1  0  0  0  0
 11 10  1  0  0  0  0
 20 21  1  0  0  0  0
 45 95  1  6  0  0  0
  3 51  1  1  0  0  0
  2 49  1  0  0  0  0
  2 50  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  4 52  1  0  0  0  0
  4 53  1  0  0  0  0
  4 54  1  0  0  0  0
 18 63  1  1  0  0  0
 20 67  1  0  0  0  0
 20 68  1  0  0  0  0
 21 69  1  0  0  0  0
 21 70  1  0  0  0  0
 21 71  1  0  0  0  0
 19 64  1  0  0  0  0
 19 65  1  0  0  0  0
 19 66  1  0  0  0  0
 22 72  1  0  0  0  0
 22 73  1  0  0  0  0
 14 62  1  1  0  0  0
 23 74  1  1  0  0  0
  9 56  1  1  0  0  0
  8 55  1  6  0  0  0
 29 82  1  0  0  0  0
 29 83  1  0  0  0  0
 28 80  1  0  0  0  0
 28 81  1  0  0  0  0
 33 87  1  0  0  0  0
 42 91  1  0  0  0  0
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 37 88  1  0  0  0  0
 24 75  1  0  0  0  0
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 11 57  1  0  0  0  0
 11 58  1  0  0  0  0
M  END

     RDKit          3D

 95100  0  0  0  0  0  0  0  0999 V2000
   -1.6639    1.4972   -5.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7117   -0.0233   -5.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1029   -0.5553   -3.9327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3500   -2.0529   -3.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3945   -0.3076   -3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1485   -0.3214   -4.8351 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7580   -0.0664   -2.5861 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1709    0.1200   -2.3100 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6589   -1.1022   -1.5073 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3817   -2.3827   -2.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9016   -3.2943   -1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1683   -2.6135    0.2741 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5991   -2.9864    0.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1773   -2.9004    1.4257 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1599   -2.9241    0.8844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1309   -3.5244    1.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622   -4.0402    2.7159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4572   -3.5165    0.8792 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4061   -4.5441   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8092   -2.1013    0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2174   -1.9916   -0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936   -1.8006    2.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914   -0.3345    2.0123 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1725   -0.0806    1.6709 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328   -0.0168    0.7902 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5772    0.1130    1.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6748    1.2680   -0.0349 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6020    2.5689    0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4949    3.8681   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8744    3.6986   -1.4102 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6157    3.2755   -1.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6661    2.6400   -2.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    2.9296   -3.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2609    4.2957   -3.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567    4.8075   -4.7822 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287    4.9733   -2.3253 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2614    5.6660   -2.0473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060    5.9552   -2.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3542    6.9247   -1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4926    7.6020   -1.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9668    7.1263   -2.8083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1242    6.1403   -3.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212102543D          

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  4 54  1  0  0  0  0
 18 63  1  1  0  0  0
 20 67  1  0  0  0  0
 20 68  1  0  0  0  0
 21 69  1  0  0  0  0
 21 70  1  0  0  0  0
 21 71  1  0  0  0  0
 19 64  1  0  0  0  0
 19 65  1  0  0  0  0
 19 66  1  0  0  0  0
 22 72  1  0  0  0  0
 22 73  1  0  0  0  0
 14 62  1  1  0  0  0
 23 74  1  1  0  0  0
  9 56  1  1  0  0  0
  8 55  1  6  0  0  0
 29 82  1  0  0  0  0
 29 83  1  0  0  0  0
 28 80  1  0  0  0  0
 28 81  1  0  0  0  0
 33 87  1  0  0  0  0
 42 91  1  0  0  0  0
 40 90  1  0  0  0  0
 39 89  1  0  0  0  0
 13 59  1  0  0  0  0
 13 60  1  0  0  0  0
 13 61  1  0  0  0  0
 26 76  1  0  0  0  0
 26 77  1  0  0  0  0
 26 78  1  0  0  0  0
 44 92  1  0  0  0  0
 44 93  1  0  0  0  0
 44 94  1  0  0  0  0
 37 88  1  0  0  0  0
 24 75  1  0  0  0  0
 31 84  1  0  0  0  0
 31 85  1  0  0  0  0
 31 86  1  0  0  0  0
 11 57  1  0  0  0  0
 11 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043531

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])O[C@]3([H])[C@]2([H])[C@@]1(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C(=C([H])C(=O)[C@@]2(O[H])C2=C([H])OC([H])=C2[H])[C@]1(C([H])([H])[H])[C@]3([H])OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H50O9/c1-9-19(3)30(39)44-26-16-24(37)35(8)22-11-13-33(6)23(15-25(38)36(33,41)21-12-14-42-17-21)34(22,7)29(45-31(40)20(4)10-2)27-28(35)32(26,5)18-43-27/h12,14-15,17,19-20,22,24,26-29,37,41H,9-11,13,16,18H2,1-8H3/t19-,20-,22+,24+,26-,27-,28+,29-,32-,33-,34-,35+,36+/m1/s1

> <INCHI_KEY>
JWXIBSAFUDTLKL-PELTXRMCSA-N

> <FORMULA>
C36H50O9

> <MOLECULAR_WEIGHT>
626.787

> <EXACT_MASS>
626.34548319

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
67.10509297396098

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5R,6S,10R,11S,12R,15R,16R,18S,19R)-6-(furan-3-yl)-6,18-dihydroxy-1,5,10,15-tetramethyl-16-{[(2R)-2-methylbutanoyl]oxy}-7-oxo-13-oxapentacyclo[10.6.1.0^{2,10}.0^{5,9}.0^{15,19}]nonadec-8-en-11-yl (2R)-2-methylbutanoate

> <ALOGPS_LOGP>
4.63

> <JCHEM_LOGP>
5.0860535423333335

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.601545086231642

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.653062023917109

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8705097029551077

> <JCHEM_POLAR_SURFACE_AREA>
132.5

> <JCHEM_REFRACTIVITY>
164.8018

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5R,6S,10R,11S,12R,15R,16R,18S,19R)-6-(furan-3-yl)-6,18-dihydroxy-1,5,10,15-tetramethyl-16-{[(2R)-2-methylbutanoyl]oxy}-7-oxo-13-oxapentacyclo[10.6.1.0^{2,10}.0^{5,9}.0^{15,19}]nonadec-8-en-11-yl (2R)-2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 95100  0  0  0  0  0  0  0  0999 V2000
   -1.6639    1.4972   -5.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7117   -0.0233   -5.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1029   -0.5553   -3.9327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3500   -2.0529   -3.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3945   -0.3076   -3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1485   -0.3214   -4.8351 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7580   -0.0664   -2.5861 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1709    0.1200   -2.3100 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6589   -1.1022   -1.5073 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3817   -2.3827   -2.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9016   -3.2943   -1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1683   -2.6135    0.2741 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5991   -2.9864    0.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1773   -2.9004    1.4257 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1599   -2.9241    0.8844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1309   -3.5244    1.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622   -4.0402    2.7159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4572   -3.5165    0.8792 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4061   -4.5441   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8092   -2.1013    0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2174   -1.9916   -0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936   -1.8006    2.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914   -0.3345    2.0123 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1725   -0.0806    1.6709 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328   -0.0168    0.7902 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5772    0.1130    1.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6748    1.2680   -0.0349 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6020    2.5689    0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4949    3.8681   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8744    3.6986   -1.4102 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6157    3.2755   -1.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6661    2.6400   -2.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    2.9296   -3.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2609    4.2957   -3.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567    4.8075   -4.7822 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287    4.9733   -2.3253 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2614    5.6660   -2.0473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060    5.9552   -2.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3542    6.9247   -1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4926    7.6020   -1.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9668    7.1263   -2.8083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1242    6.1403   -3.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310    1.4498   -1.4685 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8346    1.8127   -1.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9405   -1.1832   -0.1848 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6343    1.8663   -5.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1820    1.9568   -4.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535    1.8350   -6.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1956   -0.4492   -6.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7603   -0.3381   -5.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5771   -0.0295   -3.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8904   -2.6180   -4.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9219   -2.4246   -2.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4223   -2.2737   -3.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452    0.1813   -3.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7446   -1.0500   -1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8380   -3.4574   -1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141   -4.2543   -1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8902   -2.5353    1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3523   -2.7118   -0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6759   -4.0716    0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942   -3.8858    1.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2179   -3.8314    1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3953   -4.6997   -0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7234   -4.2293   -1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0523   -5.5125    0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7160   -1.4009    1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0953   -1.7659   -0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3284   -2.5807   -1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4415   -0.9492   -0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9609   -2.3340    0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5014   -1.9558    3.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425   -1.9290    3.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4308    0.3470    2.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7055   -0.2017    2.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8419    1.1437    1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3253   -0.2516    0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7293   -0.4487    2.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269    1.0491   -0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7258    2.5063    1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591    2.6690    1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9307    4.6091    0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    4.2779   -0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1956    4.0080   -0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7734    2.3174   -0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0736    3.1836   -2.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830    2.3883   -4.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3344    6.3548   -2.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2339    7.1010   -0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0621    8.4070   -1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3756    5.6729   -4.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0192    2.6474   -0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2331    2.1053   -2.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4587    0.9825   -1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8665   -1.1502   -0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0
 16 17  2  0
  5  7  1  0
 27 28  1  0
 43 32  1  0
 30 29  1  0
 29 28  1  0
 30 32  1  0
 18 19  1  0
 22 14  1  0
  2  1  1  0
 15 16  1  0
 32 33  2  0
 33 34  1  0
 34 36  1  0
 36 30  1  0
  5  6  2  0
 36 38  1  0
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 22 23  1  0
 14 12  1  0
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 25 23  1  0
 42 41  1  0
 41 40  1  0
 40 39  2  0
 39 38  1  0
 25 45  1  0
 34 35  2  0
 16 18  1  0
 12 13  1  1
  3  2  1  0
 25 26  1  1
 18 20  1  0
 43 44  1  1
  3  4  1  0
 36 37  1  1
 14 15  1  0
 25 27  1  0
 23 24  1  0
 45  9  1  0
  9 10  1  0
  9  8  1  0
 27 79  1  6
  8  7  1  0
  8 43  1  0
 30 31  1  1
 27 43  1  0
 12 11  1  0
 11 10  1  0
 20 21  1  0
 45 95  1  6
  3 51  1  1
  2 49  1  0
  2 50  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 52  1  0
  4 53  1  0
  4 54  1  0
 18 63  1  1
 20 67  1  0
 20 68  1  0
 21 69  1  0
 21 70  1  0
 21 71  1  0
 19 64  1  0
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 19 66  1  0
 22 72  1  0
 22 73  1  0
 14 62  1  1
 23 74  1  1
  9 56  1  1
  8 55  1  6
 29 82  1  0
 29 83  1  0
 28 80  1  0
 28 81  1  0
 33 87  1  0
 42 91  1  0
 40 90  1  0
 39 89  1  0
 13 59  1  0
 13 60  1  0
 13 61  1  0
 26 76  1  0
 26 77  1  0
 26 78  1  0
 44 92  1  0
 44 93  1  0
 44 94  1  0
 37 88  1  0
 24 75  1  0
 31 84  1  0
 31 85  1  0
 31 86  1  0
 11 57  1  0
 11 58  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      -1.664   1.497  -5.327  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.712  -0.023  -5.237  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.103  -0.555  -3.933  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.350  -2.053  -3.780  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.395  -0.308  -3.873  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.149  -0.321  -4.835  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.758  -0.066  -2.586  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.171   0.120  -2.310  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.659  -1.102  -1.507  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.382  -2.383  -2.119  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.902  -3.294  -1.085  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.168  -2.614   0.274  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.599  -2.986   0.710  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.177  -2.900   1.426  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.160  -2.924   0.884  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.131  -3.524   1.619  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.962  -4.040   2.716  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.457  -3.517   0.879  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.406  -4.544  -0.248  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.809  -2.101   0.395  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.217  -1.992  -0.171  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.294  -1.801   2.524  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.191  -0.335   2.012  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.173  -0.081   1.671  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.133  -0.017   0.790  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.577   0.113   1.321  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.675   1.268  -0.035  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.602   2.569   0.802  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.495   3.868  -0.013  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.874   3.699  -1.410  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.616   3.276  -1.314  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.666   2.640  -2.187  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.783   2.930  -3.494  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.261   4.296  -3.676  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.157   4.808  -4.782  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.029   4.973  -2.325  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.261   5.666  -2.047  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.106   5.955  -2.289  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.354   6.925  -1.267  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.493   7.602  -1.631  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.967   7.126  -2.808  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.124   6.140  -3.206  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.331   1.450  -1.468  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.835   1.813  -1.379  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.940  -1.183  -0.185  0.00  0.00           C+0
HETATM   46  H   UNK     0      -0.634   1.866  -5.342  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.182   1.957  -4.479  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.154   1.835  -6.246  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.196  -0.449  -6.106  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.760  -0.338  -5.304  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.577  -0.030  -3.094  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.890  -2.618  -4.598  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.922  -2.425  -2.843  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.422  -2.274  -3.770  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.745   0.181  -3.242  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.745  -1.050  -1.392  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.838  -3.457  -1.283  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.414  -4.254  -1.201  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.890  -2.535   1.660  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.352  -2.712  -0.034  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.676  -4.072   0.852  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.394  -3.886   1.857  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.218  -3.831   1.605  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.395  -4.700  -0.689  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.723  -4.229  -1.044  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.052  -5.513   0.123  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.716  -1.401   1.234  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.095  -1.766  -0.368  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.328  -2.581  -1.086  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.441  -0.949  -0.419  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.961  -2.334   0.556  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.501  -1.956   3.265  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.243  -1.929   3.054  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.431   0.347   2.838  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.706  -0.202   2.476  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.842   1.144   1.567  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.325  -0.252   0.616  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.729  -0.449   2.248  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.627   1.049  -0.268  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.726   2.506   1.460  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.459   2.669   1.473  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.931   4.609   0.567  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.509   4.278  -0.098  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.196   4.008  -0.742  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.773   2.317  -0.819  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.074   3.184  -2.307  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.283   2.388  -4.279  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.334   6.355  -2.735  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.234   7.101  -0.377  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.062   8.407  -1.188  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.376   5.673  -4.150  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.019   2.647  -0.696  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.233   2.105  -2.359  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.459   0.983  -1.052  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.867  -1.150  -0.441  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    1    3   49   50                                             
CONECT    3    5    2    4   51                                             
CONECT    4    3   52   53   54                                             
CONECT    5    3    7    6                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    9    7   43   55                                             
CONECT    9   45   10    8   56                                             
CONECT   10    9   11                                                       
CONECT   11   12   10   57   58                                             
CONECT   12   14   45   13   11                                             
CONECT   13   12   59   60   61                                             
CONECT   14   22   12   15   62                                             
CONECT   15   16   14                                                       
CONECT   16   17   15   18                                                  
CONECT   17   16                                                            
CONECT   18   19   16   20   63                                             
CONECT   19   18   64   65   66                                             
CONECT   20   18   21   67   68                                             
CONECT   21   20   69   70   71                                             
CONECT   22   14   23   72   73                                             
CONECT   23   22   25   24   74                                             
CONECT   24   23   75                                                       
CONECT   25   23   45   26   27                                             
CONECT   26   25   76   77   78                                             
CONECT   27   28   25   79   43                                             
CONECT   28   27   29   80   81                                             
CONECT   29   30   28   82   83                                             
CONECT   30   29   32   36   31                                             
CONECT   31   30   84   85   86                                             
CONECT   32   43   30   33                                                  
CONECT   33   32   34   87                                                  
CONECT   34   33   36   35                                                  
CONECT   35   34                                                            
CONECT   36   34   30   38   37                                             
CONECT   37   36   88                                                       
CONECT   38   36   42   39                                                  
CONECT   39   40   38   89                                                  
CONECT   40   41   39   90                                                  
CONECT   41   42   40                                                       
CONECT   42   38   41   91                                                  
CONECT   43   32   44    8   27                                             
CONECT   44   43   92   93   94                                             
CONECT   45   12   25    9   95                                             
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    2                                                            
CONECT   50    2                                                            
CONECT   51    3                                                            
CONECT   52    4                                                            
CONECT   53    4                                                            
CONECT   54    4                                                            
CONECT   55    8                                                            
CONECT   56    9                                                            
CONECT   57   11                                                            
CONECT   58   11                                                            
CONECT   59   13                                                            
CONECT   60   13                                                            
CONECT   61   13                                                            
CONECT   62   14                                                            
CONECT   63   18                                                            
CONECT   64   19                                                            
CONECT   65   19                                                            
CONECT   66   19                                                            
CONECT   67   20                                                            
CONECT   68   20                                                            
CONECT   69   21                                                            
CONECT   70   21                                                            
CONECT   71   21                                                            
CONECT   72   22                                                            
CONECT   73   22                                                            
CONECT   74   23                                                            
CONECT   75   24                                                            
CONECT   76   26                                                            
CONECT   77   26                                                            
CONECT   78   26                                                            
CONECT   79   27                                                            
CONECT   80   28                                                            
CONECT   81   28                                                            
CONECT   82   29                                                            
CONECT   83   29                                                            
CONECT   84   31                                                            
CONECT   85   31                                                            
CONECT   86   31                                                            
CONECT   87   33                                                            
CONECT   88   37                                                            
CONECT   89   39                                                            
CONECT   90   40                                                            
CONECT   91   42                                                            
CONECT   92   44                                                            
CONECT   93   44                                                            
CONECT   94   44                                                            
CONECT   95   45                                                            
MASTER        0    0    0    0    0    0    0    0   95    0  200    0
END

RDKit          3D

95100  0  0  0  0  0  0  0  0999 V2000
   -1.6639    1.4972   -5.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7117   -0.0233   -5.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1029   -0.5553   -3.9327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3500   -2.0529   -3.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3945   -0.3076   -3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1485   -0.3214   -4.8351 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7580   -0.0664   -2.5861 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1709    0.1200   -2.3100 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6589   -1.1022   -1.5073 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3817   -2.3827   -2.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9016   -3.2943   -1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1683   -2.6135    0.2741 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5991   -2.9864    0.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1773   -2.9004    1.4257 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1599   -2.9241    0.8844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1309   -3.5244    1.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622   -4.0402    2.7159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4572   -3.5165    0.8792 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4061   -4.5441   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8092   -2.1013    0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2174   -1.9916   -0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936   -1.8006    2.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914   -0.3345    2.0123 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1725   -0.0806    1.6709 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328   -0.0168    0.7902 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5772    0.1130    1.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6748    1.2680   -0.0349 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6020    2.5689    0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4949    3.8681   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8744    3.6986   -1.4102 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6157    3.2755   -1.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6661    2.6400   -2.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    2.9296   -3.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2609    4.2957   -3.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567    4.8075   -4.7822 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287    4.9733   -2.3253 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2614    5.6660   -2.0473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060    5.9552   -2.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3542    6.9247   -1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4926    7.6020   -1.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9668    7.1263   -2.8083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1242    6.1403   -3.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310    1.4498   -1.4685 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8346    1.8127   -1.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9405   -1.1832   -0.1848 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6343    1.8663   -5.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1820    1.9568   -4.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535    1.8350   -6.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1956   -0.4492   -6.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7603   -0.3381   -5.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5771   -0.0295   -3.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8904   -2.6180   -4.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9219   -2.4246   -2.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4223   -2.2737   -3.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452    0.1813   -3.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7446   -1.0500   -1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8380   -3.4574   -1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141   -4.2543   -1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8902   -2.5353    1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3523   -2.7118   -0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6759   -4.0716    0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942   -3.8858    1.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2179   -3.8314    1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3953   -4.6997   -0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7234   -4.2293   -1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0523   -5.5125    0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7160   -1.4009    1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0953   -1.7659   -0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3284   -2.5807   -1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4415   -0.9492   -0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9609   -2.3340    0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5014   -1.9558    3.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425   -1.9290    3.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4308    0.3470    2.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7055   -0.2017    2.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8419    1.1437    1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3253   -0.2516    0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7293   -0.4487    2.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269    1.0491   -0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7258    2.5063    1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591    2.6690    1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9307    4.6091    0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    4.2779   -0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1956    4.0080   -0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7734    2.3174   -0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0736    3.1836   -2.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830    2.3883   -4.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3344    6.3548   -2.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2339    7.1010   -0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0621    8.4070   -1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3756    5.6729   -4.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0192    2.6474   -0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2331    2.1053   -2.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4587    0.9825   -1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8665   -1.1502   -0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0
 16 17  2  0
  5  7  1  0
 27 28  1  0
 43 32  1  0
 30 29  1  0
 29 28  1  0
 30 32  1  0
 18 19  1  0
 22 14  1  0
  2  1  1  0
 15 16  1  0
 32 33  2  0
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 11 58  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1R,2R,5R,6S,10R,11S,12R,15R,16R,18S,19R)-6-(Furan-3-yl)-6,18-dihydroxy-1,5,10,15-tetramethyl-16-{[(2R)-2-methylbutanoyl]oxy}-7-oxo-13-oxapentacyclo[10.6.1.0,.0,.0,]nonadec-8-en-11-yl (2R)-2-methylbutanoic acid	Generator

Chemical Formula

C₃₆H₅₀O₉

Average Mass

626.7870 Da

Monoisotopic Mass

626.34548 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])[C@@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])O[C@]3([H])[C@]2([H])[C@@]1(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C(=C([H])C(=O)[C@@]2(O[H])C2=C([H])OC([H])=C2[H])[C@]1(C([H])([H])[H])[C@]3([H])OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C36H50O9/c1-9-19(3)30(39)44-26-16-24(37)35(8)22-11-13-33(6)23(15-25(38)36(33,41)21-12-14-42-17-21)34(22,7)29(45-31(40)20(4)10-2)27-28(35)32(26,5)18-43-27/h12,14-15,17,19-20,22,24,26-29,37,41H,9-11,13,16,18H2,1-8H3/t19-,20-,22+,24+,26-,27-,28+,29-,32-,33-,34-,35+,36+/m1/s1

InChI Key

JWXIBSAFUDTLKL-PELTXRMCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Walsura cochinchinensis	JEOL database	Han, M. -L., et al, J. Nat. Prod. 76, 1319 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Limonoids

Alternative Parents

Substituents

Limonoid skeleton
17-furanylsteroid skeleton
Steroid ester
1-hydroxysteroid
Hydroxysteroid
Steroid
Naphthofuran
Fatty acid ester
Acyloin
Fatty acyl
Dicarboxylic acid or derivatives
Furan
Heteroaromatic compound
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
Cyclic ketone
Secondary alcohol
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Oxacycle
Dialkyl ether
Organoheterocyclic compound
Ether
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Alcohol
Carbonyl group
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	4.63	ALOGPS
logP	5.09	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	11.65	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	132.5 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	164.8 m³·mol⁻¹	ChemAxon
Polarizability	67.11 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71747682

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Han, M. -L., et al. (2013). Han, M. -L., et al, J. Nat. Prod. 76, 1319 (2013). J. Nat. Prod..

Showing NP-Card for cochinchinoid A (NP0043531)

MOL for NP0043531 (cochinchinoid A)

3D MOL for NP0043531 (cochinchinoid A)

3D SDF for NP0043531 (cochinchinoid A)

3D-SDF for NP0043531 (cochinchinoid A)

PDB for NP0043531 (cochinchinoid A)

3D PDB for NP0043531 (cochinchinoid A)

SMILES for NP0043531 (cochinchinoid A)

INCHI for NP0043531 (cochinchinoid A)

Structure for NP0043531 (cochinchinoid A)

3D Structure for NP0043531 (cochinchinoid A)