NP-MRD: Showing NP-Card for cystoseirone diacetate (NP0027121)

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Record Information

Version

2.0

Created at

2021-06-19 18:49:59 UTC

Updated at

2021-06-29 23:53:03 UTC

NP-MRD ID

NP0027121

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cystoseirone diacetate

Provided By

JEOL Database JEOL Logo

Description

cystoseirone diacetate is found in Cystoseira sp. and Cystoserira sp.. cystoseirone diacetate was first documented in 2004 (Navarro, G., et al.). Based on a literature review very few articles have been published on Isocystoceirone diacetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120503D          

 81 85  0  0  0  0            999 V2000
    0.8174   -3.8405   -4.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5254   -2.6849   -3.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359   -2.7006   -3.0854 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3791   -1.6387   -4.2835 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2701   -0.4968   -3.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3955   -0.1121   -2.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3578    1.0532   -1.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668    1.4779   -1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1789    1.8187   -1.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0655    1.4521   -2.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144    0.2796   -3.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820    2.2832   -2.7292 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8960    3.6732   -2.1833 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0304    3.6144   -0.9084 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3525    5.0609   -0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7848    2.9322    0.2503 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0188    2.8178    1.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2899    3.8250    2.1961 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4324    1.4223    2.0327 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1778    0.3363    1.1402 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2438   -0.8555    1.9320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2533   -2.0342    1.1151 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0005   -2.4835    0.3890 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8365   -3.8534    0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937   -4.2850   -1.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2508   -5.7081   -1.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4371   -3.6336   -1.6396 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0795   -2.2500    1.4575 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4328   -1.8712    0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646   -3.4368    2.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6205   -1.1308    2.2472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410   -0.5006    3.2113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1846   -1.4134    4.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878   -0.5390    3.0087 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5472    0.8971    2.8448 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5659    1.6598    3.7088 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1958    1.0175    3.4044 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7874    1.3560    4.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    2.9345   -1.1616 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6136   -3.5572   -5.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1722   -4.6827   -4.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8584   -4.1518   -4.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2913   -0.7267   -2.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9091    2.4623   -1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3975    0.7766   -1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3307    1.5203   -0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422   -0.0244   -4.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9516    1.7828   -2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5710    2.3756   -3.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8374    4.2052   -2.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565    4.2333   -2.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8021    5.5690   -1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164    5.0960    0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5177    5.6415   -0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1116    1.9296   -0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013    3.4854    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0442   -1.7734    0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6301   -2.8444    1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1958   -5.7820   -1.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4702   -6.3439   -0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8552   -6.0457   -2.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3336   -1.0165    0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8864   -2.6989    0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1304   -1.5608    1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186   -3.7260    2.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9418   -3.1705    3.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6757   -4.3117    1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7068   -1.1013    5.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4765   -2.4490    4.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8867   -1.4120    4.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173   -1.1520    2.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5783   -0.9559    3.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4855    1.2037    1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5813    1.0369    3.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8285    1.5075    4.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6110    2.7364    3.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3979    1.0638    5.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9813    2.4337    4.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7491    0.8512    4.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0  0  0  0
  5  6  2  0  0  0  0
 23 28  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  2  0  0  0  0
 28 31  1  0  0  0  0
 14 15  1  1  0  0  0
 21 31  1  1  0  0  0
  7  8  1  0  0  0  0
 14 39  1  0  0  0  0
  5  4  1  0  0  0  0
 13 12  1  0  0  0  0
  4  2  1  0  0  0  0
 12 10  1  0  0  0  0
  2  3  2  0  0  0  0
  9 39  1  0  0  0  0
  2  1  1  0  0  0  0
 32 37  1  0  0  0  0
 18 17  2  0  0  0  0
 19 37  1  0  0  0  0
 21 22  1  0  0  0  0
 17 19  1  0  0  0  0
 37 36  1  0  0  0  0
 36 35  1  0  0  0  0
 35 34  1  0  0  0  0
 34 32  1  0  0  0  0
 17 16  1  0  0  0  0
 28 29  1  6  0  0  0
 14 16  1  0  0  0  0
 28 30  1  0  0  0  0
 32 21  1  0  0  0  0
 37 38  1  1  0  0  0
 21 20  1  0  0  0  0
 32 33  1  1  0  0  0
  9 10  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 10 11  2  0  0  0  0
 25 26  1  0  0  0  0
 14 13  1  0  0  0  0
 25 27  2  0  0  0  0
 11  5  1  0  0  0  0
 23 60  1  6  0  0  0
 19 20  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 19 57  1  1  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 11 47  1  0  0  0  0
  6 43  1  0  0  0  0
 15 52  1  0  0  0  0
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  8 44  1  0  0  0  0
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  1 40  1  0  0  0  0
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  1 42  1  0  0  0  0
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 33 72  1  0  0  0  0
 26 61  1  0  0  0  0
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 26 63  1  0  0  0  0
M  END

     RDKit          3D

 81 85  0  0  0  0  0  0  0  0999 V2000
    0.8174   -3.8405   -4.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5254   -2.6849   -3.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359   -2.7006   -3.0854 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3791   -1.6387   -4.2835 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2701   -0.4968   -3.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3955   -0.1121   -2.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3578    1.0532   -1.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668    1.4779   -1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1789    1.8187   -1.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0655    1.4521   -2.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144    0.2796   -3.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820    2.2832   -2.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8960    3.6732   -2.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0304    3.6144   -0.9084 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3525    5.0609   -0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7848    2.9322    0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4324    1.4223    2.0327 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.5410   -0.5006    3.2113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1846   -1.4134    4.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8552   -6.0457   -2.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1304   -1.5608    1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186   -3.7260    2.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9418   -3.1705    3.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6757   -4.3117    1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7068   -1.1013    5.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4765   -2.4490    4.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8867   -1.4120    4.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173   -1.1520    2.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5783   -0.9559    3.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4855    1.2037    1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5813    1.0369    3.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8285    1.5075    4.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6110    2.7364    3.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3979    1.0638    5.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9813    2.4337    4.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7491    0.8512    4.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
  5  6  2  0
 23 28  1  0
  6  7  1  0
  7  9  2  0
 28 31  1  0
 14 15  1  1
 21 31  1  1
  7  8  1  0
 14 39  1  0
  5  4  1  0
 13 12  1  0
  4  2  1  0
 12 10  1  0
  2  3  2  0
  9 39  1  0
  2  1  1  0
 32 37  1  0
 18 17  2  0
 19 37  1  0
 21 22  1  0
 17 19  1  0
 37 36  1  0
 36 35  1  0
 35 34  1  0
 34 32  1  0
 17 16  1  0
 28 29  1  6
 14 16  1  0
 28 30  1  0
 32 21  1  0
 37 38  1  1
 21 20  1  0
 32 33  1  1
  9 10  1  0
 23 24  1  0
 24 25  1  0
 10 11  2  0
 25 26  1  0
 14 13  1  0
 25 27  2  0
 11  5  1  0
 23 60  1  6
 19 20  1  0
 22 58  1  0
 22 59  1  0
 19 57  1  1
 13 50  1  0
 13 51  1  0
 12 48  1  0
 12 49  1  0
 16 55  1  0
 16 56  1  0
 11 47  1  0
  6 43  1  0
 15 52  1  0
 15 53  1  0
 15 54  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
 36 77  1  0
 36 78  1  0
 35 75  1  0
 35 76  1  0
 34 73  1  0
 34 74  1  0
 29 64  1  0
 29 65  1  0
 29 66  1  0
 30 67  1  0
 30 68  1  0
 30 69  1  0
 38 79  1  0
 38 80  1  0
 38 81  1  0
 33 70  1  0
 33 71  1  0
 33 72  1  0
 26 61  1  0
 26 62  1  0
 26 63  1  0
M  END


  Mrv1652306192120503D          

 81 85  0  0  0  0            999 V2000
    0.8174   -3.8405   -4.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5254   -2.6849   -3.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359   -2.7006   -3.0854 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3791   -1.6387   -4.2835 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2701   -0.4968   -3.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3955   -0.1121   -2.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3578    1.0532   -1.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668    1.4779   -1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1789    1.8187   -1.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0655    1.4521   -2.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144    0.2796   -3.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820    2.2832   -2.7292 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8960    3.6732   -2.1833 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0304    3.6144   -0.9084 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3525    5.0609   -0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7848    2.9322    0.2503 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0188    2.8178    1.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2899    3.8250    2.1961 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4324    1.4223    2.0327 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1778    0.3363    1.1402 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2438   -0.8555    1.9320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2533   -2.0342    1.1151 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0005   -2.4835    0.3890 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8365   -3.8534    0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937   -4.2850   -1.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2508   -5.7081   -1.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4371   -3.6336   -1.6396 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0795   -2.2500    1.4575 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4328   -1.8712    0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646   -3.4368    2.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6205   -1.1308    2.2472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410   -0.5006    3.2113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1846   -1.4134    4.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878   -0.5390    3.0087 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5472    0.8971    2.8448 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5659    1.6598    3.7088 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1958    1.0175    3.4044 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7874    1.3560    4.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    2.9345   -1.1616 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6136   -3.5572   -5.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1722   -4.6827   -4.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8584   -4.1518   -4.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2913   -0.7267   -2.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9091    2.4623   -1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3975    0.7766   -1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3307    1.5203   -0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422   -0.0244   -4.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9516    1.7828   -2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5710    2.3756   -3.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8374    4.2052   -2.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565    4.2333   -2.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8021    5.5690   -1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164    5.0960    0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5177    5.6415   -0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1116    1.9296   -0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013    3.4854    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5270    1.4786    2.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0442   -1.7734    0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6301   -2.8444    1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1451   -1.8382   -0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1958   -5.7820   -1.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4702   -6.3439   -0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8552   -6.0457   -2.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3336   -1.0165    0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8864   -2.6989    0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1304   -1.5608    1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186   -3.7260    2.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9418   -3.1705    3.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6757   -4.3117    1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7068   -1.1013    5.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4765   -2.4490    4.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8867   -1.4120    4.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173   -1.1520    2.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5783   -0.9559    3.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4855    1.2037    1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5813    1.0369    3.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8285    1.5075    4.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6110    2.7364    3.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3979    1.0638    5.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9813    2.4337    4.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7491    0.8512    4.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0  0  0  0
  5  6  2  0  0  0  0
 23 28  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  2  0  0  0  0
 28 31  1  0  0  0  0
 14 15  1  1  0  0  0
 21 31  1  1  0  0  0
  7  8  1  0  0  0  0
 14 39  1  0  0  0  0
  5  4  1  0  0  0  0
 13 12  1  0  0  0  0
  4  2  1  0  0  0  0
 12 10  1  0  0  0  0
  2  3  2  0  0  0  0
  9 39  1  0  0  0  0
  2  1  1  0  0  0  0
 32 37  1  0  0  0  0
 18 17  2  0  0  0  0
 19 37  1  0  0  0  0
 21 22  1  0  0  0  0
 17 19  1  0  0  0  0
 37 36  1  0  0  0  0
 36 35  1  0  0  0  0
 35 34  1  0  0  0  0
 34 32  1  0  0  0  0
 17 16  1  0  0  0  0
 28 29  1  6  0  0  0
 14 16  1  0  0  0  0
 28 30  1  0  0  0  0
 32 21  1  0  0  0  0
 37 38  1  1  0  0  0
 21 20  1  0  0  0  0
 32 33  1  1  0  0  0
  9 10  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 10 11  2  0  0  0  0
 25 26  1  0  0  0  0
 14 13  1  0  0  0  0
 25 27  2  0  0  0  0
 11  5  1  0  0  0  0
 23 60  1  6  0  0  0
 19 20  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 19 57  1  1  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 11 47  1  0  0  0  0
  6 43  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
 36 77  1  0  0  0  0
 36 78  1  0  0  0  0
 35 75  1  0  0  0  0
 35 76  1  0  0  0  0
 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 38 79  1  0  0  0  0
 38 80  1  0  0  0  0
 38 81  1  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0027121

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C(OC(=O)C([H])([H])[H])C([H])=C2C(O[C@](C([H])([H])[H])(C([H])([H])C(=O)[C@]3([H])O[C@@]4(OC(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C4([H])[H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]34C([H])([H])[H])C([H])([H])C2([H])[H])=C1C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H42O8/c1-18-14-22(35-19(2)32)15-21-10-13-28(6,37-25(18)21)16-23(34)26-29(7)11-9-12-30(29,8)31(38-26)17-24(36-20(3)33)27(4,5)39-31/h14-15,24,26H,9-13,16-17H2,1-8H3/t24-,26-,28-,29+,30+,31-/m0/s1

> <INCHI_KEY>
MHSLDDKVEUOFDT-BEFLMDQHSA-N

> <FORMULA>
C31H42O8

> <MOLECULAR_WEIGHT>
542.669

> <EXACT_MASS>
542.287968312

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
57.634690929276715

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,3aS,4'S,6aR)-3-{2-[(2S)-6-(acetyloxy)-2,8-dimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]acetyl}-3a,5',5',6a-tetramethyl-hexahydrospiro[cyclopenta[c]furan-1,2'-oxolane]-4'-yl acetate

> <ALOGPS_LOGP>
4.87

> <JCHEM_LOGP>
5.836031588999999

> <ALOGPS_LOGS>
-6.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.526168413201137

> <JCHEM_PKA_STRONGEST_BASIC>
-4.036028598455992

> <JCHEM_POLAR_SURFACE_AREA>
97.36000000000001

> <JCHEM_REFRACTIVITY>
142.06930000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.97e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,3aS,4'S,6aR)-3-{2-[(2S)-6-(acetyloxy)-2,8-dimethyl-3,4-dihydro-1-benzopyran-2-yl]acetyl}-3a,5',5',6a-tetramethyl-tetrahydrospiro[cyclopenta[c]furan-1,2'-oxolane]-4'-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 85  0  0  0  0  0  0  0  0999 V2000
    0.8174   -3.8405   -4.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5254   -2.6849   -3.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359   -2.7006   -3.0854 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3791   -1.6387   -4.2835 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2701   -0.4968   -3.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3955   -0.1121   -2.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3578    1.0532   -1.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668    1.4779   -1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1789    1.8187   -1.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0655    1.4521   -2.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144    0.2796   -3.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820    2.2832   -2.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8960    3.6732   -2.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0304    3.6144   -0.9084 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3525    5.0609   -0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7848    2.9322    0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188    2.8178    1.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2899    3.8250    2.1961 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4324    1.4223    2.0327 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1778    0.3363    1.1402 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2438   -0.8555    1.9320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2533   -2.0342    1.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0005   -2.4835    0.3890 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8365   -3.8534    0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937   -4.2850   -1.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2508   -5.7081   -1.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4371   -3.6336   -1.6396 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0795   -2.2500    1.4575 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4328   -1.8712    0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646   -3.4368    2.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6205   -1.1308    2.2472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410   -0.5006    3.2113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1846   -1.4134    4.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878   -0.5390    3.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5472    0.8971    2.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659    1.6598    3.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958    1.0175    3.4044 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7874    1.3560    4.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    2.9345   -1.1616 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6136   -3.5572   -5.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1722   -4.6827   -4.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8584   -4.1518   -4.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2913   -0.7267   -2.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9091    2.4623   -1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3975    0.7766   -1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3307    1.5203   -0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422   -0.0244   -4.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9516    1.7828   -2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5710    2.3756   -3.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8374    4.2052   -2.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565    4.2333   -2.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8021    5.5690   -1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164    5.0960    0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5177    5.6415   -0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1116    1.9296   -0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013    3.4854    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5270    1.4786    2.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0442   -1.7734    0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6301   -2.8444    1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1451   -1.8382   -0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1958   -5.7820   -1.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4702   -6.3439   -0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8552   -6.0457   -2.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3336   -1.0165    0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8864   -2.6989    0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1304   -1.5608    1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186   -3.7260    2.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9418   -3.1705    3.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6757   -4.3117    1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7068   -1.1013    5.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4765   -2.4490    4.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8867   -1.4120    4.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173   -1.1520    2.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5783   -0.9559    3.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4855    1.2037    1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5813    1.0369    3.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8285    1.5075    4.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6110    2.7364    3.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3979    1.0638    5.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9813    2.4337    4.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7491    0.8512    4.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
  5  6  2  0
 23 28  1  0
  6  7  1  0
  7  9  2  0
 28 31  1  0
 14 15  1  1
 21 31  1  1
  7  8  1  0
 14 39  1  0
  5  4  1  0
 13 12  1  0
  4  2  1  0
 12 10  1  0
  2  3  2  0
  9 39  1  0
  2  1  1  0
 32 37  1  0
 18 17  2  0
 19 37  1  0
 21 22  1  0
 17 19  1  0
 37 36  1  0
 36 35  1  0
 35 34  1  0
 34 32  1  0
 17 16  1  0
 28 29  1  6
 14 16  1  0
 28 30  1  0
 32 21  1  0
 37 38  1  1
 21 20  1  0
 32 33  1  1
  9 10  1  0
 23 24  1  0
 24 25  1  0
 10 11  2  0
 25 26  1  0
 14 13  1  0
 25 27  2  0
 11  5  1  0
 23 60  1  6
 19 20  1  0
 22 58  1  0
 22 59  1  0
 19 57  1  1
 13 50  1  0
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 12 49  1  0
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  6 43  1  0
 15 52  1  0
 15 53  1  0
 15 54  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
 36 77  1  0
 36 78  1  0
 35 75  1  0
 35 76  1  0
 34 73  1  0
 34 74  1  0
 29 64  1  0
 29 65  1  0
 29 66  1  0
 30 67  1  0
 30 68  1  0
 30 69  1  0
 38 79  1  0
 38 80  1  0
 38 81  1  0
 33 70  1  0
 33 71  1  0
 33 72  1  0
 26 61  1  0
 26 62  1  0
 26 63  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       0.817  -3.841  -4.867  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.525  -2.685  -3.956  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.336  -2.701  -3.085  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.379  -1.639  -4.284  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.270  -0.497  -3.484  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.396  -0.112  -2.760  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.358   1.053  -1.985  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.567   1.478  -1.200  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.179   1.819  -1.955  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.066   1.452  -2.724  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.114   0.280  -3.489  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.182   2.283  -2.729  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.896   3.673  -2.183  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.030   3.614  -0.908  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.353   5.061  -0.548  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.785   2.932   0.250  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.019   2.818   1.533  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.290   3.825   2.196  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.432   1.422   2.033  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.178   0.336   1.140  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.244  -0.856   1.932  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.253  -2.034   1.115  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.000  -2.483   0.389  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.837  -3.853   0.001  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.594  -4.285  -1.040  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.251  -5.708  -1.358  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.437  -3.634  -1.640  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.079  -2.250   1.458  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.433  -1.871   0.863  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.265  -3.437   2.412  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.621  -1.131   2.247  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.541  -0.501   3.211  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.185  -1.413   4.394  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.088  -0.539   3.009  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.547   0.897   2.845  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.566   1.660   3.709  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.196   1.018   3.404  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.787   1.356   4.532  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.209   2.934  -1.162  0.00  0.00           O+0
HETATM   40  H   UNK     0       0.614  -3.557  -5.902  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.172  -4.683  -4.601  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.858  -4.152  -4.749  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.291  -0.727  -2.794  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.909   2.462  -1.536  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.397   0.777  -1.331  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.331   1.520  -0.132  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.742  -0.024  -4.083  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.952   1.783  -2.131  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.571   2.376  -3.750  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.837   4.205  -2.001  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.357   4.233  -2.960  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.802   5.569  -1.410  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.116   5.096   0.235  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.518   5.641  -0.225  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.112   1.930  -0.034  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.701   3.485   0.491  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.527   1.479   2.116  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.044  -1.773   0.404  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.630  -2.844   1.750  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.145  -1.838  -0.487  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.196  -5.782  -1.634  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.470  -6.344  -0.497  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.855  -6.046  -2.205  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.334  -1.016   0.190  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.886  -2.699   0.311  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.130  -1.561   1.650  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.319  -3.726   2.881  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.942  -3.171   3.232  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.676  -4.312   1.898  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.707  -1.101   5.306  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.477  -2.449   4.189  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.887  -1.412   4.617  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.417  -1.152   2.166  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.578  -0.956   3.898  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.486   1.204   1.797  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.581   1.037   3.174  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.829   1.508   4.765  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.611   2.736   3.529  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.398   1.064   5.512  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.981   2.434   4.568  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.749   0.851   4.391  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    4    3    1                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6    4   11                                                  
CONECT    6    5    7   43                                                  
CONECT    7    6    9    8                                                  
CONECT    8    7   44   45   46                                             
CONECT    9    7   39   10                                                  
CONECT   10   12    9   11                                                  
CONECT   11   10    5   47                                                  
CONECT   12   13   10   48   49                                             
CONECT   13   12   14   50   51                                             
CONECT   14   15   39   16   13                                             
CONECT   15   14   52   53   54                                             
CONECT   16   17   14   55   56                                             
CONECT   17   18   19   16                                                  
CONECT   18   17                                                            
CONECT   19   37   17   20   57                                             
CONECT   20   21   19                                                       
CONECT   21   31   22   32   20                                             
CONECT   22   23   21   58   59                                             
CONECT   23   22   28   24   60                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   61   62   63                                             
CONECT   27   25                                                            
CONECT   28   23   31   29   30                                             
CONECT   29   28   64   65   66                                             
CONECT   30   28   67   68   69                                             
CONECT   31   28   21                                                       
CONECT   32   37   34   21   33                                             
CONECT   33   32   70   71   72                                             
CONECT   34   35   32   73   74                                             
CONECT   35   36   34   75   76                                             
CONECT   36   37   35   77   78                                             
CONECT   37   32   19   36   38                                             
CONECT   38   37   79   80   81                                             
CONECT   39   14    9                                                       
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    6                                                            
CONECT   44    8                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47   11                                                            
CONECT   48   12                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   16                                                            
CONECT   57   19                                                            
CONECT   58   22                                                            
CONECT   59   22                                                            
CONECT   60   23                                                            
CONECT   61   26                                                            
CONECT   62   26                                                            
CONECT   63   26                                                            
CONECT   64   29                                                            
CONECT   65   29                                                            
CONECT   66   29                                                            
CONECT   67   30                                                            
CONECT   68   30                                                            
CONECT   69   30                                                            
CONECT   70   33                                                            
CONECT   71   33                                                            
CONECT   72   33                                                            
CONECT   73   34                                                            
CONECT   74   34                                                            
CONECT   75   35                                                            
CONECT   76   35                                                            
CONECT   77   36                                                            
CONECT   78   36                                                            
CONECT   79   38                                                            
CONECT   80   38                                                            
CONECT   81   38                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  170    0
END

RDKit          3D

81 85  0  0  0  0  0  0  0  0999 V2000
    0.8174   -3.8405   -4.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5254   -2.6849   -3.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359   -2.7006   -3.0854 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3791   -1.6387   -4.2835 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2701   -0.4968   -3.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3955   -0.1121   -2.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3578    1.0532   -1.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668    1.4779   -1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1789    1.8187   -1.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0655    1.4521   -2.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
Isocystoceirone diacetic acid	Generator

Chemical Formula

C₃₁H₄₂O₈

Average Mass

542.6690 Da

Monoisotopic Mass

542.28797 Da

IUPAC Name

(1S,3R,3aS,4'S,6aR)-3-{2-[(2S)-6-(acetyloxy)-2,8-dimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]acetyl}-3a,5',5',6a-tetramethyl-hexahydrospiro[cyclopenta[c]furan-1,2'-oxolane]-4'-yl acetate

Traditional Name

(1S,3R,3aS,4'S,6aR)-3-{2-[(2S)-6-(acetyloxy)-2,8-dimethyl-3,4-dihydro-1-benzopyran-2-yl]acetyl}-3a,5',5',6a-tetramethyl-tetrahydrospiro[cyclopenta[c]furan-1,2'-oxolane]-4'-yl acetate

CAS Registry Number

Not Available

SMILES

[H]C1=C(OC(=O)C([H])([H])[H])C([H])=C2C(O[C@](C([H])([H])[H])(C([H])([H])C(=O)[C@]3([H])O[C@@]4(OC(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C4([H])[H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]34C([H])([H])[H])C([H])([H])C2([H])[H])=C1C([H])([H])[H]

InChI Identifier

InChI=1S/C31H42O8/c1-18-14-22(35-19(2)32)15-21-10-13-28(6,37-25(18)21)16-23(34)26-29(7)11-9-12-30(29,8)31(38-26)17-24(36-20(3)33)27(4,5)39-31/h14-15,24,26H,9-13,16-17H2,1-8H3/t24-,26-,28-,29+,30+,31-/m0/s1

InChI Key

MHSLDDKVEUOFDT-BEFLMDQHSA-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
Cystoseira sp.	Algae	KNApSAcK
Cystoserira sp.	JEOL database	Navarro, G., et al, J. Nat. Prod. 67, 503 (2004)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

1-benzopyrans

Alternative Parents

Substituents

1-benzopyran
Alkyl aryl ether
Ketal
Dicarboxylic acid or derivatives
Monosaccharide
Benzenoid
Tetrahydrofuran
Ketone
Carboxylic acid ester
Ether
Acetal
Carboxylic acid derivative
Oxacycle
Organic oxide
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
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	4.87	ALOGPS
logP	5.84	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	17.53	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	97.36 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	142.07 m³·mol⁻¹	ChemAxon
Polarizability	57.63 Å³	ChemAxon
Number of Rings	5	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

10187539

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21577175

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Navarro, G., et al. (2004). Navarro, G., et al, J. Nat. Prod. 67, 503 (2004). J. Nat. Prod..

Showing NP-Card for cystoseirone diacetate (NP0027121)

MOL for NP0027121 (cystoseirone diacetate)

3D MOL for NP0027121 (cystoseirone diacetate)

3D SDF for NP0027121 (cystoseirone diacetate)

3D-SDF for NP0027121 (cystoseirone diacetate)

PDB for NP0027121 (cystoseirone diacetate)

3D PDB for NP0027121 (cystoseirone diacetate)

SMILES for NP0027121 (cystoseirone diacetate)

INCHI for NP0027121 (cystoseirone diacetate)

Structure for NP0027121 (cystoseirone diacetate)

3D Structure for NP0027121 (cystoseirone diacetate)