NP-MRD: Showing NP-Card for anomanolide A (NP0032908)

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Record Information

Version

2.0

Created at

2021-06-19 23:35:59 UTC

Updated at

2021-06-30 00:02:23 UTC

NP-MRD ID

NP0032908

Secondary Accession Numbers

None

Natural Product Identification

Common Name

anomanolide A

Provided By

JEOL Database JEOL Logo

Description

(1S,2R,6S,7R,9R,11S,12S,15S,16S)-6,15-dihydroxy-15-[(1R,4R,5R,7R)-4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]Octan-7-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]Octadec-4-en-3-one belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton. anomanolide A is found in Tubocapsicum anomalum. anomanolide A was first documented in 2007 (Hsieh, P. -W., et al.). Based on a literature review very few articles have been published on (1S,2R,6S,7R,9R,11S,12S,15S,16S)-6,15-dihydroxy-15-[(1R,4R,5R,7R)-4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]Octan-7-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]Octadec-4-en-3-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101363D          

 73 79  0  0  0  0            999 V2000
   -1.8328   -2.1738   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3921   -0.6845   -0.0404 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3740    0.1562    0.7930 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7818    0.1786    0.1724 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8222    0.6453   -1.3149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7740   -0.1389   -2.1634 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6721    0.4654   -3.5689 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9865    0.5335   -4.2531 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8205   -0.6021   -4.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2808    0.6544   -3.4760 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5100    1.1634   -4.2026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3918    0.0800   -4.4752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3083    2.1867   -3.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0724    2.5690   -2.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9918    1.9498   -1.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7344    2.4799   -0.3397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2906    0.6609   -1.9338 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1415   -0.5288   -1.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4040   -0.0793   -1.4652 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2162   -0.7457   -2.1476 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8314   -0.9183   -1.0325 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1344   -0.5614    0.3157 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.6633   -1.4499    1.4720 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.7490   -2.5851    2.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788   -3.3085    3.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3598   -4.5355    3.0709 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6997   -2.5189    4.2459 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7840   -2.5321    5.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5834   -3.2445    4.7847 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4062    0.8284    0.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2103   -0.8242    0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4736    1.6905   -1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0960   -1.1821   -2.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9910   -0.1317   -4.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2520    1.4774   -3.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9168    0.9447   -5.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2126    1.5872   -5.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8191   -0.6792   -4.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1269    2.6434   -4.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6606    3.3355   -1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3536   -0.4606   -0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1803   -0.1368   -2.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4906   -1.7206   -2.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911   -0.2660   -1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881   -1.9547   -1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3323    1.3633   -0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4627   -2.5003    1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4556   -0.1566    2.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211   -1.8705    3.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4657    0.7502    4.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7232   -0.0285    5.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0832   -0.7090    5.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2985   -0.4723    3.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    0.6227    2.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376   -0.8533    0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1057   -3.5592    5.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046   -2.1401    6.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -1.9675    5.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504   -4.1856    4.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  2  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 10  9  1  1  0  0  0
 17 15  1  0  0  0  0
  8  9  1  0  0  0  0
 17 10  1  0  0  0  0
 17 18  1  1  0  0  0
 22  2  1  0  0  0  0
  6 44  1  6  0  0  0
 19 20  1  0  0  0  0
 14 13  2  0  0  0  0
  5 43  1  1  0  0  0
  2 19  1  0  0  0  0
  2  1  1  6  0  0  0
 22 23  1  1  0  0  0
 17  5  1  0  0  0  0
 19 55  1  1  0  0  0
 24 25  1  0  0  0  0
 10  8  1  0  0  0  0
  8  7  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  1  0  0  0  0
 25 26  1  0  0  0  0
 26 28  1  0  0  0  0
 29 28  1  0  0  0  0
 29 24  1  0  0  0  0
 20 21  1  0  0  0  0
 29 30  1  0  0  0  0
 21 22  1  0  0  0  0
 26 33  1  0  0  0  0
 14 15  1  0  0  0  0
 33 31  1  0  0  0  0
 30 31  1  0  0  0  0
  5  4  1  0  0  0  0
 29 69  1  6  0  0  0
  6 19  1  0  0  0  0
 26 27  1  1  0  0  0
  2  3  1  0  0  0  0
 33 34  1  0  0  0  0
  3  4  1  0  0  0  0
 33 35  1  1  0  0  0
 13 11  1  0  0  0  0
 31 32  2  0  0  0  0
 22 24  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 14 51  1  0  0  0  0
 13 50  1  0  0  0  0
 11 48  1  6  0  0  0
  8 47  1  6  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
 12 49  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 23 60  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 24 61  1  6  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 28 67  1  0  0  0  0
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 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
 35 73  1  0  0  0  0
M  END

     RDKit          3D

 73 79  0  0  0  0  0  0  0  0999 V2000
   -1.8328   -2.1738   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3921   -0.6845   -0.0404 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3740    0.1562    0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7818    0.1786    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8222    0.6453   -1.3149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7740   -0.1389   -2.1634 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6721    0.4654   -3.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9865    0.5335   -4.2531 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8205   -0.6021   -4.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2808    0.6544   -3.4760 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5100    1.1634   -4.2026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3918    0.0800   -4.4752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3083    2.1867   -3.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0724    2.5690   -2.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9918    1.9498   -1.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7344    2.4799   -0.3397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2906    0.6609   -1.9338 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1415   -0.5288   -1.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4040   -0.0793   -1.4652 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2162   -0.7457   -2.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8314   -0.9183   -1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1344   -0.5614    0.3157 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4782    0.7915    0.6448 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6633   -1.4499    1.4720 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0401   -1.1332    2.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252   -1.0891    3.8517 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8546   -0.2263    5.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014   -0.4267    2.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3598   -4.5355    3.0709 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5834   -3.2445    4.7847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345   -2.8234   -0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4534   -0.2393    1.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4062    0.8284    0.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4736    1.6905   -1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0960   -1.1821   -2.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9910   -0.1317   -4.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9168    0.9447   -5.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2126    1.5872   -5.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0832   -0.7090    5.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2985   -0.4723    3.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    0.6227    2.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376   -0.8533    0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1057   -3.5592    5.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046   -2.1401    6.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -1.9675    5.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504   -4.1856    4.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  2  0
 11 10  1  0
 11 12  1  0
 10  9  1  1
 17 15  1  0
  8  9  1  0
 17 10  1  0
 17 18  1  1
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 27 64  1  0
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 34 70  1  0
 34 71  1  0
 34 72  1  0
 35 73  1  0
M  END


  Mrv1652306202101363D          

 73 79  0  0  0  0            999 V2000
   -1.8328   -2.1738   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3921   -0.6845   -0.0404 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.7740   -0.1389   -2.1634 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.9865    0.5335   -4.2531 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.2808    0.6544   -3.4760 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.8546   -0.2263    5.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014   -0.4267    2.9919 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1812   -1.2799    1.7409 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7490   -2.5851    2.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788   -3.3085    3.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3598   -4.5355    3.0709 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6997   -2.5189    4.2459 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.5834   -3.2445    4.7847 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7232   -0.0285    5.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8504   -4.1856    4.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
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 22  2  1  0  0  0  0
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  2  1  1  6  0  0  0
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 34 70  1  0  0  0  0
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 34 72  1  0  0  0  0
 35 73  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032908

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])=C([H])C(=O)[C@]2(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(O[H])[C@]4([H])C([H])([H])[C@]5(C([H])([H])[H])C([H])([H])[C@@]4([H])OC(=O)[C@@]5(O[H])C([H])([H])[H])[C@]3([H])C([H])([H])[C@@]3([H])O[C@@]123

> <INCHI_IDENTIFIER>
InChI=1S/C28H38O7/c1-23-12-17(18(13-23)34-22(31)26(23,4)32)27(33)10-8-15-14-11-21-28(35-21)20(30)6-5-19(29)25(28,3)16(14)7-9-24(15,27)2/h5-6,14-18,20-21,30,32-33H,7-13H2,1-4H3/t14-,15-,16-,17+,18+,20-,21+,23+,24-,25-,26-,27-,28+/m0/s1

> <INCHI_KEY>
FKQUQCYOBZEPTK-GARHYCACSA-N

> <FORMULA>
C28H38O7

> <MOLECULAR_WEIGHT>
486.605

> <EXACT_MASS>
486.261753564

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
52.35470161328972

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,6S,7R,9R,11S,12S,15S,16S)-6,15-dihydroxy-15-[(1R,4R,5R,7R)-4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-4-en-3-one

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
2.271312723

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.38203855977347

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.169410664491348

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1923739033384972

> <JCHEM_POLAR_SURFACE_AREA>
116.59000000000002

> <JCHEM_REFRACTIVITY>
125.7889

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,6S,7R,9R,11S,12S,15S,16S)-6,15-dihydroxy-15-[(1R,4R,5R,7R)-4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-4-en-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 79  0  0  0  0  0  0  0  0999 V2000
   -1.8328   -2.1738   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0960   -1.1821   -2.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9168    0.9447   -5.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1269    2.6434   -4.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6606    3.3355   -1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1171   -0.5658   -1.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3536   -0.4606   -0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4906   -1.7206   -2.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911   -0.2660   -1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881   -1.9547   -1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3323    1.3633   -0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4627   -2.5003    1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4556   -0.1566    2.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211   -1.8705    3.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4657    0.7502    4.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6750   -1.9675    5.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504   -4.1856    4.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  2  0
 11 10  1  0
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 10  9  1  1
 17 15  1  0
  8  9  1  0
 17 10  1  0
 17 18  1  1
 22  2  1  0
  6 44  1  6
 19 20  1  0
 14 13  2  0
  5 43  1  1
  2 19  1  0
  2  1  1  6
 22 23  1  1
 17  5  1  0
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 24 25  1  0
 10  8  1  0
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  7  6  1  0
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 26 28  1  0
 29 28  1  0
 29 24  1  0
 20 21  1  0
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 14 15  1  0
 33 31  1  0
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  5  4  1  0
 29 69  1  6
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 26 27  1  1
  2  3  1  0
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 34 71  1  0
 34 72  1  0
 35 73  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.833  -2.174  -0.019  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.392  -0.685  -0.040  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.374   0.156   0.793  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.782   0.179   0.172  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.822   0.645  -1.315  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.774  -0.139  -2.163  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.672   0.465  -3.569  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.986   0.534  -4.253  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.821  -0.602  -4.051  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.281   0.654  -3.476  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.510   1.163  -4.203  0.00  0.00           C+0
HETATM   12  O   UNK     0      -7.392   0.080  -4.475  0.00  0.00           O+0
HETATM   13  C   UNK     0      -7.308   2.187  -3.480  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.072   2.569  -2.223  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.992   1.950  -1.420  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.734   2.480  -0.340  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.291   0.661  -1.934  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.141  -0.529  -1.436  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.404  -0.079  -1.465  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.216  -0.746  -2.148  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.831  -0.918  -1.032  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.134  -0.561   0.316  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.478   0.792   0.645  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.663  -1.450   1.472  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.040  -1.133   2.851  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.225  -1.089   3.852  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.855  -0.226   5.063  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.301  -0.427   2.992  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.181  -1.280   1.741  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.749  -2.585   2.003  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.279  -3.309   3.051  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.360  -4.535   3.071  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.700  -2.519   4.246  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.784  -2.532   5.337  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.583  -3.244   4.785  0.00  0.00           O+0
HETATM   36  H   UNK     0      -1.135  -2.823  -0.557  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.816  -2.338  -0.467  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.897  -2.544   1.010  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.021   1.190   0.884  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.453  -0.239   1.811  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.406   0.828   0.793  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.210  -0.824   0.266  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.474   1.690  -1.311  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.096  -1.182  -2.259  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.991  -0.132  -4.186  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.252   1.477  -3.519  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.917   0.945  -5.252  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.213   1.587  -5.169  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.819  -0.679  -4.694  0.00  0.00           H+0
HETATM   50  H   UNK     0      -8.127   2.643  -4.030  0.00  0.00           H+0
HETATM   51  H   UNK     0      -7.661   3.336  -1.732  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.117  -0.566  -1.932  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.354  -0.461  -0.363  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.642  -1.484  -1.632  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.157   0.991  -1.397  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.180  -0.137  -2.967  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.491  -1.721  -2.566  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.691  -0.266  -1.224  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.188  -1.955  -1.045  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.332   1.363  -0.126  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.463  -2.500   1.228  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.456  -0.157   2.834  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.721  -1.871   3.125  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.466   0.750   4.752  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.723  -0.029   5.699  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.083  -0.709   5.672  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.299  -0.472   3.438  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.065   0.623   2.783  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.738  -0.853   0.903  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.106  -3.559   5.551  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.405  -2.140   6.286  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.675  -1.968   5.048  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.850  -4.186   4.805  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2   22   19    1    3                                             
CONECT    3    2    4   39   40                                             
CONECT    4    5    3   41   42                                             
CONECT    5   43   17    6    4                                             
CONECT    6   44    7    5   19                                             
CONECT    7    8    6   45   46                                             
CONECT    8    9   10    7   47                                             
CONECT    9   10    8                                                       
CONECT   10   11    9   17    8                                             
CONECT   11   10   12   13   48                                             
CONECT   12   11   49                                                       
CONECT   13   14   11   50                                                  
CONECT   14   13   15   51                                                  
CONECT   15   16   17   14                                                  
CONECT   16   15                                                            
CONECT   17   15   10   18    5                                             
CONECT   18   17   52   53   54                                             
CONECT   19   20    2   55    6                                             
CONECT   20   19   21   56   57                                             
CONECT   21   20   22   58   59                                             
CONECT   22    2   23   21   24                                             
CONECT   23   22   60                                                       
CONECT   24   25   29   22   61                                             
CONECT   25   24   26   62   63                                             
CONECT   26   25   28   33   27                                             
CONECT   27   26   64   65   66                                             
CONECT   28   26   29   67   68                                             
CONECT   29   28   24   30   69                                             
CONECT   30   29   31                                                       
CONECT   31   33   30   32                                                  
CONECT   32   31                                                            
CONECT   33   26   31   34   35                                             
CONECT   34   33   70   71   72                                             
CONECT   35   33   73                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    7                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48   11                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   18                                                            
CONECT   53   18                                                            
CONECT   54   18                                                            
CONECT   55   19                                                            
CONECT   56   20                                                            
CONECT   57   20                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   23                                                            
CONECT   61   24                                                            
CONECT   62   25                                                            
CONECT   63   25                                                            
CONECT   64   27                                                            
CONECT   65   27                                                            
CONECT   66   27                                                            
CONECT   67   28                                                            
CONECT   68   28                                                            
CONECT   69   29                                                            
CONECT   70   34                                                            
CONECT   71   34                                                            
CONECT   72   34                                                            
CONECT   73   35                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  158    0
END

RDKit          3D

73 79  0  0  0  0  0  0  0  0999 V2000
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   -2.6721    0.4654   -3.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9865    0.5335   -4.2531 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.5100    1.1634   -4.2026 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -7.0724    2.5690   -2.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3014   -0.4267    2.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812   -1.2799    1.7409 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.2788   -3.3085    3.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3598   -4.5355    3.0709 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7840   -2.5321    5.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0205    1.1904    0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4534   -0.2393    1.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0960   -1.1821   -2.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9910   -0.1317   -4.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2520    1.4774   -3.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9168    0.9447   -5.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2126    1.5872   -5.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8191   -0.6792   -4.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1269    2.6434   -4.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6606    3.3355   -1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1171   -0.5658   -1.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3536   -0.4606   -0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6423   -1.4839   -1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1569    0.9911   -1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1803   -0.1368   -2.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4906   -1.7206   -2.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911   -0.2660   -1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881   -1.9547   -1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3323    1.3633   -0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4627   -2.5003    1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4556   -0.1566    2.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211   -1.8705    3.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4657    0.7502    4.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7232   -0.0285    5.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0832   -0.7090    5.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2985   -0.4723    3.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    0.6227    2.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376   -0.8533    0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1057   -3.5592    5.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046   -2.1401    6.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -1.9675    5.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504   -4.1856    4.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  2  0
 11 10  1  0
 11 12  1  0
 10  9  1  1
 17 15  1  0
  8  9  1  0
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  6 44  1  6
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  2 19  1  0
  2  1  1  6
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  3  4  1  0
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  7 46  1  0
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  4 42  1  0
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  1 36  1  0
  1 37  1  0
  1 38  1  0
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 27 66  1  0
 34 70  1  0
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 34 72  1  0
 35 73  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₈O₇

Average Mass

486.6050 Da

Monoisotopic Mass

486.26175 Da

IUPAC Name

(1S,2R,6S,7R,9R,11S,12S,15S,16S)-6,15-dihydroxy-15-[(1R,4R,5R,7R)-4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-4-en-3-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])=C([H])C(=O)[C@]2(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(O[H])[C@]4([H])C([H])([H])[C@]5(C([H])([H])[H])C([H])([H])[C@@]4([H])OC(=O)[C@@]5(O[H])C([H])([H])[H])[C@]3([H])C([H])([H])[C@@]3([H])O[C@@]123

InChI Identifier

InChI=1S/C28H38O7/c1-23-12-17(18(13-23)34-22(31)26(23,4)32)27(33)10-8-15-14-11-21-28(35-21)20(30)6-5-19(29)25(28,3)16(14)7-9-24(15,27)2/h5-6,14-18,20-21,30,32-33H,7-13H2,1-4H3/t14-,15-,16-,17+,18+,20-,21+,23+,24-,25-,26-,27-,28+/m0/s1

InChI Key

FKQUQCYOBZEPTK-GARHYCACSA-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
Tubocapsicum anomalum	JEOL database	Hsieh, P. -W., et al, J. Nat. Prod. 70, 747 (2007)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Steroid lactones

Alternative Parents

Substituents

Steroid lactone
Estrane-skeleton
5,6-epoxysteroid
Caprolactone
Delta valerolactone
Cyclohexenone
Delta_valerolactone
Oxepane
Oxane
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Ketone
Lactone
Organoheterocyclic compound
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	2.03	ALOGPS
logP	2.27	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	12.17	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	116.59 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	125.79 m³·mol⁻¹	ChemAxon
Polarizability	52.35 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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

17613210

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16680448

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hsieh, P. -W., et al. (2007). Hsieh, P. -W., et al, J. Nat. Prod. 70, 747 (2007) . J. Nat. Prod..

Showing NP-Card for anomanolide A (NP0032908)

MOL for NP0032908 (anomanolide A)

3D MOL for NP0032908 (anomanolide A)

3D SDF for NP0032908 (anomanolide A)

3D-SDF for NP0032908 (anomanolide A)

PDB for NP0032908 (anomanolide A)

3D PDB for NP0032908 (anomanolide A)

SMILES for NP0032908 (anomanolide A)

INCHI for NP0032908 (anomanolide A)

Structure for NP0032908 (anomanolide A)

3D Structure for NP0032908 (anomanolide A)