NP-MRD: Showing NP-Card for astrogorgin K (NP0036954)

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Record Information

Version

2.0

Created at

2021-06-20 19:59:42 UTC

Updated at

2021-06-30 00:08:53 UTC

NP-MRD ID

NP0036954

Secondary Accession Numbers

None

Natural Product Identification

Common Name

astrogorgin K

Provided By

JEOL Database JEOL Logo

Description

2-[(1R,2R,3S,5S,8R,9R,12R,13R,14S)-3,12-bis(acetyloxy)-5-hydroxy-2,10-dimethyl-6-methylidene-15,16-dioxatetracyclo[6.6.1.1²,⁵.0⁹,¹⁴]Hexadec-10-en-13-yl]propan-2-yl acetate belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. astrogorgin K is found in Astrogorgia sp. astrogorgin K was first documented in 2012 (Lai, D., et al.). Based on a literature review very few articles have been published on 2-[(1R,2R,3S,5S,8R,9R,12R,13R,14S)-3,12-bis(acetyloxy)-5-hydroxy-2,10-dimethyl-6-methylidene-15,16-dioxatetracyclo[6.6.1.1²,⁵.0⁹,¹⁴]Hexadec-10-en-13-yl]propan-2-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121593D          

 71 74  0  0  0  0            999 V2000
   -1.6611   -5.8974    0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1872   -4.6575    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8776   -3.4443    0.7232 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0872   -2.6699    1.8118 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3277   -2.7503    1.6222 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7433   -1.7097    0.7132 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4522   -0.7144    0.6247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3738   -1.1601    1.7743 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0846   -0.4530    3.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8192   -0.9445    4.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2448    0.5938    3.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    1.2453    2.0289 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8588    0.9041    2.1825 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7538    1.8565    1.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1477    1.3230    1.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4785    2.9780    1.4044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403    0.7855    0.6346 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1168    1.7770    0.0442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3395    1.9919    0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6583    1.3520   -1.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1696   -2.3721   -0.6385 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.1004   -5.1919   -1.9513 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3130   -3.1310    2.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6237   -1.2468    1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9712   -0.9133   -0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4260   -1.9100    4.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865   -1.0538    4.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0607    1.0533    4.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3164    0.5582    1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9271    1.0830    1.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3632    0.5177   -1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1773    2.1856   -1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571    1.0433   -2.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8093   -0.6715   -1.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -1.7849   -2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320   -0.6876   -1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0187   -5.0712   -2.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114   -5.6316   -0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2909   -4.8505    0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -3.7231   -1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7256   -2.0237    2.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1160   -1.9502    1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6  5  1  0  0  0  0
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  4  8  1  0  0  0  0
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  6 25  1  0  0  0  0
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  7  6  1  0  0  0  0
 22 24  2  0  0  0  0
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 34 69  1  0  0  0  0
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 11 47  1  0  0  0  0
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 17 52  1  6  0  0  0
  3 38  1  0  0  0  0
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 10 44  1  0  0  0  0
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  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
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 29 65  1  0  0  0  0
 26 62  1  0  0  0  0
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 26 64  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
M  END

     RDKit          3D

 71 74  0  0  0  0  0  0  0  0999 V2000
   -1.6611   -5.8974    0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1872   -4.6575    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8776   -3.4443    0.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7433   -1.7097    0.7132 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4522   -0.7144    0.6247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3738   -1.1601    1.7743 C   0  0  2  0  0  0  0  0  0  0  0  0
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  3 38  1  0
  3 39  1  0
 31 68  1  6
 30 66  1  0
 30 67  1  0
 10 44  1  0
 10 45  1  0
 10 46  1  0
  1 36  1  0
  1 37  1  0
 19 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
 15 49  1  0
 15 50  1  0
 15 51  1  0
 29 65  1  0
 26 62  1  0
 26 63  1  0
 26 64  1  0
 23 59  1  0
 23 60  1  0
 23 61  1  0
M  END


  Mrv1652306202121593D          

 71 74  0  0  0  0            999 V2000
   -1.6611   -5.8974    0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1872   -4.6575    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8776   -3.4443    0.7232 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0872   -2.6699    1.8118 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3277   -2.7503    1.6222 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7433   -1.7097    0.7132 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4522   -0.7144    0.6247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3738   -1.1601    1.7743 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0846   -0.4530    3.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8192   -0.9445    4.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2448    0.5938    3.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    1.2453    2.0289 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8588    0.9041    2.1825 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7538    1.8565    1.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1477    1.3230    1.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4785    2.9780    1.4044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403    0.7855    0.6346 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1168    1.7770    0.0442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3395    1.9919    0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6583    1.3520   -1.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5435    3.1216   -0.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4839    3.3886   -0.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8646    4.8343   -0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0066    2.5916   -1.6779 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1696   -2.3721   -0.6385 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6364   -1.3160   -1.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212   -3.0362   -1.2183 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0139   -4.3987   -0.7779 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1004   -5.1919   -1.9513 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3573   -4.7110   -0.1268 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2059   -3.5043   -0.4825 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1843   -3.2973    0.5454 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166   -2.6389    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2341   -2.5347    1.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5646   -2.1900   -0.9168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1817   -6.7712   -0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261   -6.0749    0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8415   -3.7319    1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1679   -2.7837   -0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3130   -3.1310    2.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6237   -1.2468    1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9712   -0.9133   -0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4272   -0.9842    1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4260   -1.9100    4.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865   -1.0538    4.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7296   -0.2480    5.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0607    1.0533    4.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3420    2.3273    2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3032    0.9107    2.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621    2.1376    1.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    0.5582    1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237    0.8504   -0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572    2.3897    1.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071    2.7472    0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9271    1.0830    1.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3632    0.5177   -1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1773    2.1856   -1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571    1.0433   -2.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8286    4.9892   -1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1057    5.4488   -1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9708    5.1241    0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093   -0.6715   -1.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -1.7849   -2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320   -0.6876   -1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0187   -5.0712   -2.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114   -5.6316   -0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2909   -4.8505    0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -3.7231   -1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7256   -2.0237    2.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1160   -1.9502    1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562   -3.5325    1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0
  6  5  1  0  0  0  0
 17 18  1  0  0  0  0
  4  8  1  0  0  0  0
  7 42  1  6  0  0  0
  4  5  1  0  0  0  0
  8 43  1  6  0  0  0
 33 34  1  0  0  0  0
  4 40  1  1  0  0  0
 11 12  1  0  0  0  0
  6 41  1  1  0  0  0
 11  9  2  0  0  0  0
  2  1  2  3  0  0  0
 12 17  1  0  0  0  0
 18 19  1  0  0  0  0
 17  7  1  0  0  0  0
 18 20  1  0  0  0  0
 28  2  1  0  0  0  0
 18 21  1  6  0  0  0
  2  3  1  0  0  0  0
 12 13  1  0  0  0  0
  3  4  1  0  0  0  0
 13 14  1  0  0  0  0
  8  9  1  0  0  0  0
 14 16  2  0  0  0  0
  8  7  1  0  0  0  0
 14 15  1  0  0  0  0
 33 35  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 25 26  1  6  0  0  0
  6 25  1  0  0  0  0
 25 27  1  0  0  0  0
 25 31  1  0  0  0  0
 21 22  1  0  0  0  0
 31 30  1  0  0  0  0
 22 23  1  0  0  0  0
  7  6  1  0  0  0  0
 22 24  2  0  0  0  0
 28 27  1  0  0  0  0
 34 69  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 11 47  1  0  0  0  0
 12 48  1  1  0  0  0
 17 52  1  6  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
 31 68  1  6  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
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  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
 19 53  1  0  0  0  0
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 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 29 65  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036954

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12O[C@](C([H])([H])[H])([C@@]([H])(OC(=O)C([H])([H])[H])C1([H])[H])[C@]1([H])O[C@]([H])(C([H])([H])C2=C([H])[H])[C@@]2([H])C(=C([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])([C@@]12[H])C(OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H36O9/c1-12-9-18(31-14(3)27)22(24(6,7)34-16(5)29)21-20(12)17-10-13(2)26(30)11-19(32-15(4)28)25(8,35-26)23(21)33-17/h9,17-23,30H,2,10-11H2,1,3-8H3/t17-,18-,19+,20-,21+,22+,23-,25-,26+/m1/s1

> <INCHI_KEY>
SYJPWVKJMBTNBD-DCCVYKQZSA-N

> <FORMULA>
C26H36O9

> <MOLECULAR_WEIGHT>
492.565

> <EXACT_MASS>
492.235932739

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
50.71665597409328

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1R,2R,3S,5S,8R,9R,12R,13R,14S)-3,12-bis(acetyloxy)-5-hydroxy-2,10-dimethyl-6-methylidene-15,16-dioxatetracyclo[6.6.1.1^{2,5}.0^{9,14}]hexadec-10-en-13-yl]propan-2-yl acetate

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
1.5792182363333331

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.409805877654593

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9985491447137993

> <JCHEM_POLAR_SURFACE_AREA>
117.59

> <JCHEM_REFRACTIVITY>
122.6118

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1R,2R,3S,5S,8R,9R,12R,13R,14S)-3,12-bis(acetyloxy)-5-hydroxy-2,10-dimethyl-6-methylidene-15,16-dioxatetracyclo[6.6.1.1^{2,5}.0^{9,14}]hexadec-10-en-13-yl]propan-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 71 74  0  0  0  0  0  0  0  0999 V2000
   -1.6611   -5.8974    0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1872   -4.6575    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8776   -3.4443    0.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0872   -2.6699    1.8118 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3277   -2.7503    1.6222 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7433   -1.7097    0.7132 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4522   -0.7144    0.6247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3738   -1.1601    1.7743 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0846   -0.4530    3.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8192   -0.9445    4.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2448    0.5938    3.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    1.2453    2.0289 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8588    0.9041    2.1825 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7538    1.8565    1.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1477    1.3230    1.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4785    2.9780    1.4044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403    0.7855    0.6346 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1168    1.7770    0.0442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3395    1.9919    0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6583    1.3520   -1.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5435    3.1216   -0.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4839    3.3886   -0.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8646    4.8343   -0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0066    2.5916   -1.6779 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1696   -2.3721   -0.6385 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6364   -1.3160   -1.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212   -3.0362   -1.2183 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0139   -4.3987   -0.7779 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1004   -5.1919   -1.9513 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3573   -4.7110   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2059   -3.5043   -0.4825 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1843   -3.2973    0.5454 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166   -2.6389    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2341   -2.5347    1.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5646   -2.1900   -0.9168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1817   -6.7712   -0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8415   -3.7319    1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1679   -2.7837   -0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6237   -1.2468    1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9712   -0.9133   -0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4272   -0.9842    1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4260   -1.9100    4.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865   -1.0538    4.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7296   -0.2480    5.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0607    1.0533    4.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3420    2.3273    2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3032    0.9107    2.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621    2.1376    1.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    0.5582    1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237    0.8504   -0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572    2.3897    1.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9271    1.0830    1.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3632    0.5177   -1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1773    2.1856   -1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571    1.0433   -2.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8286    4.9892   -1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1057    5.4488   -1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9708    5.1241    0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093   -0.6715   -1.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -1.7849   -2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320   -0.6876   -1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0187   -5.0712   -2.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114   -5.6316   -0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2909   -4.8505    0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -3.7231   -1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7256   -2.0237    2.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1160   -1.9502    1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562   -3.5325    1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
  6  5  1  0
 17 18  1  0
  4  8  1  0
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  8 43  1  6
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 11  9  2  0
  2  1  2  3
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 28  2  1  0
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  2  3  1  0
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 21 22  1  0
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 23 61  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      -1.661  -5.897   0.355  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.187  -4.657   0.126  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.878  -3.444   0.723  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.087  -2.670   1.812  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.328  -2.750   1.622  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.743  -1.710   0.713  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.452  -0.714   0.625  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.374  -1.160   1.774  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.085  -0.453   3.090  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.819  -0.945   4.309  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.245   0.594   3.179  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.467   1.245   2.029  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.859   0.904   2.183  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.754   1.857   1.806  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.148   1.323   1.929  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.478   2.978   1.404  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.040   0.786   0.635  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.117   1.777   0.044  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.340   1.992   0.955  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.658   1.352  -1.335  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.544   3.122  -0.060  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.484   3.389  -0.913  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.865   4.834  -0.813  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.007   2.592  -1.678  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.170  -2.372  -0.639  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.636  -1.316  -1.641  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.021  -3.036  -1.218  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.014  -4.399  -0.778  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.100  -5.192  -1.951  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.357  -4.711  -0.127  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.206  -3.504  -0.483  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.184  -3.297   0.545  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.317  -2.639   0.192  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.234  -2.535   1.371  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.565  -2.190  -0.917  0.00  0.00           O+0
HETATM   36  H   UNK     0      -1.182  -6.771  -0.080  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.526  -6.075   0.986  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.841  -3.732   1.166  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.168  -2.784  -0.103  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.313  -3.131   2.778  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.624  -1.247   1.163  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.971  -0.913  -0.317  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.427  -0.984   1.530  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.426  -1.910   4.640  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.886  -1.054   4.091  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.730  -0.248   5.150  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.061   1.053   4.149  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.342   2.327   2.152  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.303   0.911   2.930  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.862   2.138   1.780  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.316   0.558   1.167  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.824   0.850  -0.035  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.057   2.390   1.934  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.007   2.747   0.520  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.927   1.083   1.093  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.363   0.518  -1.257  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.177   2.186  -1.822  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.857   1.043  -2.012  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.829   4.989  -1.306  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.106   5.449  -1.303  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.971   5.124   0.236  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.809  -0.672  -1.953  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.004  -1.785  -2.561  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.432  -0.688  -1.231  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.019  -5.071  -2.242  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.811  -5.632  -0.514  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.291  -4.851   0.958  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.696  -3.723  -1.442  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.726  -2.024   2.193  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.116  -1.950   1.094  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.556  -3.533   1.679  0.00  0.00           H+0
CONECT    1    2   36   37                                                  
CONECT    2    1   28    3                                                  
CONECT    3    2    4   38   39                                             
CONECT    4    8    5   40    3                                             
CONECT    5    6    4                                                       
CONECT    6    5   41   25    7                                             
CONECT    7   42   17    8    6                                             
CONECT    8    4   43    9    7                                             
CONECT    9   10   11    8                                                  
CONECT   10    9   44   45   46                                             
CONECT   11   12    9   47                                                  
CONECT   12   11   17   13   48                                             
CONECT   13   12   14                                                       
CONECT   14   13   16   15                                                  
CONECT   15   14   49   50   51                                             
CONECT   16   14                                                            
CONECT   17   18   12    7   52                                             
CONECT   18   17   19   20   21                                             
CONECT   19   18   53   54   55                                             
CONECT   20   18   56   57   58                                             
CONECT   21   18   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22   59   60   61                                             
CONECT   24   22                                                            
CONECT   25   26    6   27   31                                             
CONECT   26   25   62   63   64                                             
CONECT   27   25   28                                                       
CONECT   28    2   29   30   27                                             
CONECT   29   28   65                                                       
CONECT   30   28   31   66   67                                             
CONECT   31   32   25   30   68                                             
CONECT   32   31   33                                                       
CONECT   33   34   35   32                                                  
CONECT   34   33   69   70   71                                             
CONECT   35   33                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    6                                                            
CONECT   42    7                                                            
CONECT   43    8                                                            
CONECT   44   10                                                            
CONECT   45   10                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   12                                                            
CONECT   49   15                                                            
CONECT   50   15                                                            
CONECT   51   15                                                            
CONECT   52   17                                                            
CONECT   53   19                                                            
CONECT   54   19                                                            
CONECT   55   19                                                            
CONECT   56   20                                                            
CONECT   57   20                                                            
CONECT   58   20                                                            
CONECT   59   23                                                            
CONECT   60   23                                                            
CONECT   61   23                                                            
CONECT   62   26                                                            
CONECT   63   26                                                            
CONECT   64   26                                                            
CONECT   65   29                                                            
CONECT   66   30                                                            
CONECT   67   30                                                            
CONECT   68   31                                                            
CONECT   69   34                                                            
CONECT   70   34                                                            
CONECT   71   34                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  148    0
END

RDKit          3D

71 74  0  0  0  0  0  0  0  0999 V2000
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    2.6961   -3.7231   -1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7256   -2.0237    2.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1160   -1.9502    1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562   -3.5325    1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
  6  5  1  0
 17 18  1  0
  4  8  1  0
  7 42  1  6
  4  5  1  0
  8 43  1  6
 33 34  1  0
  4 40  1  1
 11 12  1  0
  6 41  1  1
 11  9  2  0
  2  1  2  3
 12 17  1  0
 18 19  1  0
 17  7  1  0
 18 20  1  0
 28  2  1  0
 18 21  1  6
  2  3  1  0
 12 13  1  0
  3  4  1  0
 13 14  1  0
  8  9  1  0
 14 16  2  0
  8  7  1  0
 14 15  1  0
 33 35  2  0
 31 32  1  0
 32 33  1  0
 28 29  1  6
 28 30  1  0
 25 26  1  6
  6 25  1  0
 25 27  1  0
 25 31  1  0
 21 22  1  0
 31 30  1  0
 22 23  1  0
  7  6  1  0
 22 24  2  0
 28 27  1  0
 34 69  1  0
 34 70  1  0
 34 71  1  0
 11 47  1  0
 12 48  1  1
 17 52  1  6
  3 38  1  0
  3 39  1  0
 31 68  1  6
 30 66  1  0
 30 67  1  0
 10 44  1  0
 10 45  1  0
 10 46  1  0
  1 36  1  0
  1 37  1  0
 19 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
 15 49  1  0
 15 50  1  0
 15 51  1  0
 29 65  1  0
 26 62  1  0
 26 63  1  0
 26 64  1  0
 23 59  1  0
 23 60  1  0
 23 61  1  0
M  END

View in JSmol

Synonyms

Value	Source
2-[(1R,2R,3S,5S,8R,9R,12R,13R,14S)-3,12-Bis(acetyloxy)-5-hydroxy-2,10-dimethyl-6-methylidene-15,16-dioxatetracyclo[6.6.1.1,.0,]hexadec-10-en-13-yl]propan-2-yl acetic acid	Generator

Chemical Formula

C₂₆H₃₆O₉

Average Mass

492.5650 Da

Monoisotopic Mass

492.23593 Da

IUPAC Name

2-[(1R,2R,3S,5S,8R,9R,12R,13R,14S)-3,12-bis(acetyloxy)-5-hydroxy-2,10-dimethyl-6-methylidene-15,16-dioxatetracyclo[6.6.1.1^{2,5}.0^{9,14}]hexadec-10-en-13-yl]propan-2-yl acetate

Traditional Name

2-[(1R,2R,3S,5S,8R,9R,12R,13R,14S)-3,12-bis(acetyloxy)-5-hydroxy-2,10-dimethyl-6-methylidene-15,16-dioxatetracyclo[6.6.1.1^{2,5}.0^{9,14}]hexadec-10-en-13-yl]propan-2-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]12O[C@](C([H])([H])[H])([C@@]([H])(OC(=O)C([H])([H])[H])C1([H])[H])[C@]1([H])O[C@]([H])(C([H])([H])C2=C([H])[H])[C@@]2([H])C(=C([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])([C@@]12[H])C(OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C26H36O9/c1-12-9-18(31-14(3)27)22(24(6,7)34-16(5)29)21-20(12)17-10-13(2)26(30)11-19(32-15(4)28)25(8,35-26)23(21)33-17/h9,17-23,30H,2,10-11H2,1,3-8H3/t17-,18-,19+,20-,21+,22+,23-,25-,26+/m1/s1

InChI Key

SYJPWVKJMBTNBD-DCCVYKQZSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Astrogorgia sp.	JEOL database	Lai, D., et al, J. Nat. Prod. 75, 1595 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Tricarboxylic acid or derivatives
Monosaccharide
Tetrahydrofuran
Carboxylic acid ester
Hemiacetal
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Carbonyl group
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	2.23	ALOGPS
logP	1.58	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	11.41	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	117.59 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	122.61 m³·mol⁻¹	ChemAxon
Polarizability	50.72 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

29215095

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71467208

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lai, D., et al. (2012). Lai, D., et al, J. Nat. Prod. 75, 1595 (2012). J. Nat. Prod..

Showing NP-Card for astrogorgin K (NP0036954)

MOL for NP0036954 (astrogorgin K)

3D MOL for NP0036954 (astrogorgin K)

3D SDF for NP0036954 (astrogorgin K)

3D-SDF for NP0036954 (astrogorgin K)

PDB for NP0036954 (astrogorgin K)

3D PDB for NP0036954 (astrogorgin K)

SMILES for NP0036954 (astrogorgin K)

INCHI for NP0036954 (astrogorgin K)

Structure for NP0036954 (astrogorgin K)

3D Structure for NP0036954 (astrogorgin K)