NP-MRD: Showing NP-Card for 3,23-disulfate ester of stachlic acid A (NP0033384)

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Record Information

Version

1.0

Created at

2021-06-19 23:56:45 UTC

Updated at

2021-06-30 00:03:08 UTC

NP-MRD ID

NP0033384

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,23-disulfate ester of stachlic acid A

Provided By

JEOL Database JEOL Logo

Description

3,23-disulfate ester of stachlic acid A is found in Melissa officinalis. It was first documented in 2007 (Mencherini, T., et al.).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306202101563D          

 92 96  0  0  0  0            999 V2000
    0.9869   -0.1442   -3.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0275    0.2927   -1.9939 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4785    0.7754   -1.6500 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9465    2.0396   -2.4007 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9724    3.2402   -2.2667 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0387    3.7829   -0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143    4.1367   -0.1152 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2998    3.9261   -0.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.3777   -3.2126 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4199    5.5320   -3.2823 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0075    5.0861   -3.6760 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9606    6.2842   -3.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0731    4.6409   -5.1595 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3660    5.6640   -6.0448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4695    3.9306   -2.7493 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5457    2.7634   -2.6649 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1611    1.5483   -1.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7666    1.6346   -0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203    0.6102    0.1950 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0486   -0.5067    0.3548 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5142   -1.6751    1.3101 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6800   -2.5438    1.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1624   -1.0853    2.6056 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8815   -2.1275    3.4688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4806   -1.4851    4.6112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9610   -2.8662    2.6599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5734   -3.8159    3.5219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7994   -3.3713    4.4854 S   0  0  1  0  0  6  0  0  0  0  0  0
   -5.1953   -2.0157    4.1748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7519   -4.4647    4.4628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0758   -3.3200    5.9204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4099   -3.5705    1.3761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5638   -4.8115    1.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6396   -4.0950    0.5504 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4345   -4.9853    1.3241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0434   -4.9687    1.1199 S   0  0  2  0  0  6  0  0  0  0  0  0
   -6.3418   -5.5965   -0.1458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4994   -3.6346    1.4411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5506   -5.9305    2.3070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6265   -2.4833    0.5354 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1329   -2.9555   -0.8435 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5798   -1.8111   -1.7122 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5725   -0.9835   -1.0632 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8065   -1.9269   -0.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5045   -1.0940   -3.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0445   -0.2540   -3.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4694    0.5646   -4.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2097   -0.0062   -1.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5575    0.9625   -0.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495    2.3024   -2.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0843    1.7950   -3.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1774    4.3096    0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5844    3.9816   -4.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3941    4.7799   -2.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7942    6.2860   -3.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3906    6.0303   -2.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6409    7.1591   -4.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816    6.0315   -3.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971    6.5875   -2.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5608    3.7718   -5.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0943    4.3599   -5.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3267    6.3453   -6.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4349    3.5440   -3.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6618    4.3432   -1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942    2.3923   -3.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3443    2.5464   -0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791    1.1603    1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0180    0.2082    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8985   -0.0415    0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8499   -3.4184    1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6054   -1.9596    1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5585   -2.9291    2.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074   -0.5629    3.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9112   -0.3250    2.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1840   -2.8474    3.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0479   -0.7578    4.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7148   -2.1385    2.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3606   -2.6412    5.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7717   -4.5953    2.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1049   -5.2534    0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1724   -5.5969    2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3101   -4.6556   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2378   -3.2454    0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3906   -5.4814    3.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4124   -1.7532    0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3919   -3.7525   -0.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9610   -3.3960   -1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4112   -1.1473   -1.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2401   -2.2675   -2.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5490   -1.5364   -0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045   -2.0596   -1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5622   -2.9416   -0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 23  1  0  0  0  0
 16 15  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 26 27  1  0  0  0  0
 21 40  1  0  0  0  0
 32 33  1  1  0  0  0
 21 22  1  1  0  0  0
 20 19  1  0  0  0  0
 43 44  1  1  0  0  0
 43  2  1  0  0  0  0
  5  6  1  1  0  0  0
 17 18  2  0  0  0  0
  2  1  1  6  0  0  0
 18 19  1  0  0  0  0
 32 34  1  0  0  0  0
 17  2  1  0  0  0  0
 11 13  1  6  0  0  0
 24 26  1  0  0  0  0
  6  7  2  0  0  0  0
 24 23  1  0  0  0  0
 28 27  1  6  0  0  0
 26 32  1  0  0  0  0
 28 31  1  0  0  0  0
 21 20  1  0  0  0  0
 28 29  2  0  0  0  0
 17 16  1  0  0  0  0
 28 30  2  0  0  0  0
  2  3  1  0  0  0  0
 34 35  1  0  0  0  0
  3  4  1  0  0  0  0
 36 35  1  1  0  0  0
  4  5  1  0  0  0  0
 36 37  2  0  0  0  0
 16  5  1  0  0  0  0
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 40 41  1  0  0  0  0
 36 39  1  0  0  0  0
 41 42  1  0  0  0  0
  6  8  1  0  0  0  0
 42 43  1  0  0  0  0
 11 12  1  0  0  0  0
 20 43  1  0  0  0  0
 13 14  1  0  0  0  0
 32 40  1  0  0  0  0
 24 25  1  0  0  0  0
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 23 73  1  0  0  0  0
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 20 69  1  1  0  0  0
 18 66  1  0  0  0  0
 19 67  1  0  0  0  0
 19 68  1  0  0  0  0
  3 48  1  0  0  0  0
  3 49  1  0  0  0  0
  4 50  1  0  0  0  0
  4 51  1  0  0  0  0
 16 65  1  6  0  0  0
  9 53  1  0  0  0  0
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 10 55  1  0  0  0  0
 10 56  1  0  0  0  0
 15 63  1  0  0  0  0
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 33 79  1  0  0  0  0
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 22 70  1  0  0  0  0
 22 71  1  0  0  0  0
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  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
 34 82  1  0  0  0  0
 34 83  1  0  0  0  0
 13 60  1  0  0  0  0
 13 61  1  0  0  0  0
 31 78  1  0  0  0  0
 39 84  1  0  0  0  0
  8 52  1  0  0  0  0
 12 57  1  0  0  0  0
 12 58  1  0  0  0  0
 12 59  1  0  0  0  0
 14 62  1  0  0  0  0
 25 76  1  0  0  0  0
M  END

     RDKit          3D

 92 96  0  0  0  0  0  0  0  0999 V2000
    0.9869   -0.1442   -3.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0275    0.2927   -1.9939 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4785    0.7754   -1.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9465    2.0396   -2.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9724    3.2402   -2.2667 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0387    3.7829   -0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143    4.1367   -0.1152 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2998    3.9261   -0.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.3777   -3.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199    5.5320   -3.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0075    5.0861   -3.6760 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9606    6.2842   -3.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0731    4.6409   -5.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    5.6640   -6.0448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4695    3.9306   -2.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5457    2.7634   -2.6649 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1611    1.5483   -1.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7666    1.6346   -0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203    0.6102    0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0486   -0.5067    0.3548 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5142   -1.6751    1.3101 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6800   -2.5438    1.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1624   -1.0853    2.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8815   -2.1275    3.4688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4806   -1.4851    4.6112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9610   -2.8662    2.6599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5734   -3.8159    3.5219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7994   -3.3713    4.4854 S   0  0  1  0  0  6  0  0  0  0  0  0
   -5.1953   -2.0157    4.1748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7519   -4.4647    4.4628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0758   -3.3200    5.9204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4099   -3.5705    1.3761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5638   -4.8115    1.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6396   -4.0950    0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4345   -4.9853    1.3241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0434   -4.9687    1.1199 S   0  0  2  0  0  6  0  0  0  0  0  0
   -6.3418   -5.5965   -0.1458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4994   -3.6346    1.4411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5506   -5.9305    2.3070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6265   -2.4833    0.5354 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1329   -2.9555   -0.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5798   -1.8111   -1.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5725   -0.9835   -1.0632 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8065   -1.9269   -0.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5045   -1.0940   -3.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0445   -0.2540   -3.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4694    0.5646   -4.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2097   -0.0062   -1.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5575    0.9625   -0.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495    2.3024   -2.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0843    1.7950   -3.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1774    4.3096    0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5844    3.9816   -4.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3941    4.7799   -2.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202101563D          

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M  END
> <DATABASE_ID>
NP0033384

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]12C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[S](=O)(=O)O[H])[C@@](C([H])([H])[H])(C([H])([H])O[S](=O)(=O)O[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@@]1([H])C([H])([H])[C@](C([H])([H])[H])(C([H])([H])O[H])C([H])([H])C2([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O12S2/c1-25(16-31)10-12-30(24(33)34)13-11-28(4)18(19(30)14-25)6-7-22-26(2)15-20(32)23(42-44(38,39)40)27(3,17-41-43(35,36)37)21(26)8-9-29(22,28)5/h6,19-23,31-32H,7-17H2,1-5H3,(H,33,34)(H,35,36,37)(H,38,39,40)/t19-,20-,21-,22+,23+,25-,26+,27+,28-,29-,30+/m1/s1

> <INCHI_KEY>
MZLNDAQJWBEXTG-HMSBRONPSA-N

> <FORMULA>
C30H48O12S2

> <MOLECULAR_WEIGHT>
664.82

> <EXACT_MASS>
664.258719334

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
67.42030106393237

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4aR,6aS,6bR,8aR,9R,10R,11R,12aR,12bS,14bR)-11-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-(sulfooxy)-9-[(sulfooxy)methyl]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
-0.36

> <JCHEM_LOGP>
-0.1167164260144686

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-1.5560232138224697

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0719985943301085

> <JCHEM_PKA_STRONGEST_BASIC>
-1.047742114784707

> <JCHEM_POLAR_SURFACE_AREA>
204.95999999999995

> <JCHEM_REFRACTIVITY>
158.51900000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4aR,6aS,6bR,8aR,9R,10R,11R,12aR,12bS,14bR)-11-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-(sulfooxy)-9-[(sulfooxy)methyl]-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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       0.987  -0.144  -3.490  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.028   0.293  -1.994  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.478   0.775  -1.650  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.946   2.040  -2.401  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.972   3.240  -2.267  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.039   3.783  -0.828  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.114   4.137  -0.115  0.00  0.00           O+0
HETATM    8  O   UNK     0       3.300   3.926  -0.367  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.425   4.378  -3.213  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.420   5.532  -3.282  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.008   5.086  -3.676  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.961   6.284  -3.473  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.073   4.641  -5.160  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.366   5.664  -6.045  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.470   3.931  -2.749  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.546   2.763  -2.665  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.161   1.548  -1.808  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.767   1.635  -0.847  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.020   0.610   0.195  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.049  -0.507   0.355  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.514  -1.675   1.310  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.680  -2.544   1.788  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.162  -1.085   2.606  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.882  -2.127   3.469  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.481  -1.485   4.611  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.961  -2.866   2.660  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.573  -3.816   3.522  0.00  0.00           O+0
HETATM   28  S   UNK     0      -4.799  -3.371   4.485  0.00  0.00           S+0
HETATM   29  O   UNK     0      -5.195  -2.016   4.175  0.00  0.00           O+0
HETATM   30  O   UNK     0      -5.752  -4.465   4.463  0.00  0.00           O+0
HETATM   31  O   UNK     0      -4.076  -3.320   5.920  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.410  -3.571   1.376  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.564  -4.811   1.737  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.640  -4.095   0.550  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.434  -4.985   1.324  0.00  0.00           O+0
HETATM   36  S   UNK     0      -6.043  -4.969   1.120  0.00  0.00           S+0
HETATM   37  O   UNK     0      -6.342  -5.596  -0.146  0.00  0.00           O+0
HETATM   38  O   UNK     0      -6.499  -3.635   1.441  0.00  0.00           O+0
HETATM   39  O   UNK     0      -6.551  -5.931   2.307  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.627  -2.483   0.535  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.133  -2.955  -0.844  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.580  -1.811  -1.712  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.573  -0.984  -1.063  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.807  -1.927  -0.953  0.00  0.00           C+0
HETATM   45  H   UNK     0       1.504  -1.094  -3.654  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.045  -0.254  -3.845  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.469   0.565  -4.168  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.210  -0.006  -1.885  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.558   0.963  -0.571  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.950   2.302  -2.042  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.084   1.795  -3.461  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.177   4.310   0.526  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.584   3.982  -4.223  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.394   4.780  -2.891  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.794   6.286  -3.986  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.391   6.030  -2.304  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.641   7.159  -4.049  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.982   6.032  -3.779  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.997   6.588  -2.420  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.561   3.772  -5.352  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.094   4.360  -5.442  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.327   6.345  -6.078  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.435   3.544  -3.104  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.662   4.343  -1.753  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.594   2.392  -3.694  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.344   2.546  -0.716  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.079   1.160   1.143  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.018   0.208   0.003  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.899  -0.042   0.875  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.850  -3.418   1.160  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.605  -1.960   1.833  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.559  -2.929   2.803  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.407  -0.563   3.208  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.911  -0.325   2.359  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.184  -2.847   3.903  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.048  -0.758   4.278  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.715  -2.139   2.332  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.361  -2.641   5.850  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.772  -4.595   2.453  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.105  -5.253   0.847  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.172  -5.597   2.200  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.310  -4.656  -0.330  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.238  -3.245   0.199  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.391  -5.481   3.175  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.412  -1.753   0.298  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.392  -3.753  -0.742  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.961  -3.396  -1.409  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.411  -1.147  -1.980  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.240  -2.268  -2.650  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.549  -1.536  -0.250  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.305  -2.060  -1.919  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.562  -2.942  -0.647  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2   43    1   17    3                                             
CONECT    3    2    4   48   49                                             
CONECT    4    3    5   50   51                                             
CONECT    5    9    6    4   16                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6   52                                                       
CONECT    9    5   10   53   54                                             
CONECT   10    9   11   55   56                                             
CONECT   11   10   15   13   12                                             
CONECT   12   11   57   58   59                                             
CONECT   13   11   14   60   61                                             
CONECT   14   13   62                                                       
CONECT   15   16   11   63   64                                             
CONECT   16   15   17    5   65                                             
CONECT   17   18    2   16                                                  
CONECT   18   17   19   66                                                  
CONECT   19   20   18   67   68                                             
CONECT   20   19   21   43   69                                             
CONECT   21   23   40   22   20                                             
CONECT   22   21   70   71   72                                             
CONECT   23   21   24   73   74                                             
CONECT   24   26   23   25   75                                             
CONECT   25   24   76                                                       
CONECT   26   27   24   32   77                                             
CONECT   27   26   28                                                       
CONECT   28   27   31   29   30                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   78                                                       
CONECT   32   33   34   26   40                                             
CONECT   33   32   79   80   81                                             
CONECT   34   32   35   82   83                                             
CONECT   35   34   36                                                       
CONECT   36   35   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36   84                                                       
CONECT   40   21   41   32   85                                             
CONECT   41   40   42   86   87                                             
CONECT   42   41   43   88   89                                             
CONECT   43   44    2   42   20                                             
CONECT   44   43   90   91   92                                             
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    3                                                            
CONECT   49    3                                                            
CONECT   50    4                                                            
CONECT   51    4                                                            
CONECT   52    8                                                            
CONECT   53    9                                                            
CONECT   54    9                                                            
CONECT   55   10                                                            
CONECT   56   10                                                            
CONECT   57   12                                                            
CONECT   58   12                                                            
CONECT   59   12                                                            
CONECT   60   13                                                            
CONECT   61   13                                                            
CONECT   62   14                                                            
CONECT   63   15                                                            
CONECT   64   15                                                            
CONECT   65   16                                                            
CONECT   66   18                                                            
CONECT   67   19                                                            
CONECT   68   19                                                            
CONECT   69   20                                                            
CONECT   70   22                                                            
CONECT   71   22                                                            
CONECT   72   22                                                            
CONECT   73   23                                                            
CONECT   74   23                                                            
CONECT   75   24                                                            
CONECT   76   25                                                            
CONECT   77   26                                                            
CONECT   78   31                                                            
CONECT   79   33                                                            
CONECT   80   33                                                            
CONECT   81   33                                                            
CONECT   82   34                                                            
CONECT   83   34                                                            
CONECT   84   39                                                            
CONECT   85   40                                                            
CONECT   86   41                                                            
CONECT   87   41                                                            
CONECT   88   42                                                            
CONECT   89   42                                                            
CONECT   90   44                                                            
CONECT   91   44                                                            
CONECT   92   44                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  192    0
END

Mrv1652306202101563D

92 96  0  0  0  0            999 V2000
    0.9869   -0.1442   -3.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0275    0.2927   -1.9939 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4785    0.7754   -1.6500 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9465    2.0396   -2.4007 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9724    3.2402   -2.2667 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0387    3.7829   -0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143    4.1367   -0.1152 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2998    3.9261   -0.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.3777   -3.2126 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4199    5.5320   -3.2823 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0075    5.0861   -3.6760 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9606    6.2842   -3.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0731    4.6409   -5.1595 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3660    5.6640   -6.0448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4695    3.9306   -2.7493 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5457    2.7634   -2.6649 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1611    1.5483   -1.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7666    1.6346   -0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203    0.6102    0.1950 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0486   -0.5067    0.3548 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5142   -1.6751    1.3101 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6800   -2.5438    1.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1624   -1.0853    2.6056 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8815   -2.1275    3.4688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4806   -1.4851    4.6112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9610   -2.8662    2.6599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5734   -3.8159    3.5219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7994   -3.3713    4.4854 S   0  0  1  0  0  6  0  0  0  0  0  0
   -5.1953   -2.0157    4.1748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7519   -4.4647    4.4628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0758   -3.3200    5.9204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4099   -3.5705    1.3761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5638   -4.8115    1.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6396   -4.0950    0.5504 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4345   -4.9853    1.3241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0434   -4.9687    1.1199 S   0  0  2  0  0  6  0  0  0  0  0  0
   -6.3418   -5.5965   -0.1458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4994   -3.6346    1.4411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5506   -5.9305    2.3070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6265   -2.4833    0.5354 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.5798   -1.8111   -1.7122 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5725   -0.9835   -1.0632 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8065   -1.9269   -0.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8985   -0.0415    0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8499   -3.4184    1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5585   -2.9291    2.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074   -0.5629    3.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9112   -0.3250    2.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1840   -2.8474    3.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1049   -5.2534    0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1724   -5.5969    2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0033384

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]12C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[S](=O)(=O)O[H])[C@@](C([H])([H])[H])(C([H])([H])O[S](=O)(=O)O[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@@]1([H])C([H])([H])[C@](C([H])([H])[H])(C([H])([H])O[H])C([H])([H])C2([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O12S2/c1-25(16-31)10-12-30(24(33)34)13-11-28(4)18(19(30)14-25)6-7-22-26(2)15-20(32)23(42-44(38,39)40)27(3,17-41-43(35,36)37)21(26)8-9-29(22,28)5/h6,19-23,31-32H,7-17H2,1-5H3,(H,33,34)(H,35,36,37)(H,38,39,40)/t19-,20-,21-,22+,23+,25-,26+,27+,28-,29-,30+/m1/s1

> <INCHI_KEY>
MZLNDAQJWBEXTG-HMSBRONPSA-N

> <FORMULA>
C30H48O12S2

> <MOLECULAR_WEIGHT>
664.82

> <EXACT_MASS>
664.258719334

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
67.42030106393237

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4aR,6aS,6bR,8aR,9R,10R,11R,12aR,12bS,14bR)-11-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-(sulfooxy)-9-[(sulfooxy)methyl]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
-0.36

> <JCHEM_LOGP>
-0.1167164260144686

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-1.5560232138224697

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0719985943301085

> <JCHEM_PKA_STRONGEST_BASIC>
-1.047742114784707

> <JCHEM_POLAR_SURFACE_AREA>
204.95999999999995

> <JCHEM_REFRACTIVITY>
158.51900000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4aR,6aS,6bR,8aR,9R,10R,11R,12aR,12bS,14bR)-11-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-(sulfooxy)-9-[(sulfooxy)methyl]-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₈O₁₂S₂

Average Mass

664.8200 Da

Monoisotopic Mass

664.25872 Da

IUPAC Name

(2R,4aR,6aS,6bR,8aR,9R,10R,11R,12aR,12bS,14bR)-11-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-(sulfooxy)-9-[(sulfooxy)methyl]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

(2R,4aR,6aS,6bR,8aR,9R,10R,11R,12aR,12bS,14bR)-11-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-(sulfooxy)-9-[(sulfooxy)methyl]-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@@]12C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[S](=O)(=O)O[H])[C@@](C([H])([H])[H])(C([H])([H])O[S](=O)(=O)O[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@@]1([H])C([H])([H])[C@](C([H])([H])[H])(C([H])([H])O[H])C([H])([H])C2([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H48O12S2/c1-25(16-31)10-12-30(24(33)34)13-11-28(4)18(19(30)14-25)6-7-22-26(2)15-20(32)23(42-44(38,39)40)27(3,17-41-43(35,36)37)21(26)8-9-29(22,28)5/h6,19-23,31-32H,7-17H2,1-5H3,(H,33,34)(H,35,36,37)(H,38,39,40)/t19-,20-,21-,22+,23+,25-,26+,27+,28-,29-,30+/m1/s1

InChI Key

MZLNDAQJWBEXTG-HMSBRONPSA-N

Spectra

Spectrum Type	Description	Depositor ID	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	2021-06-20	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Melissa officinalis L.		Mencherini, T., et al, J. Nat. Prod. 70, 1889 (2007)

Chemical Taxonomy

Classification

Not classified

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	-0.36	ALOGPS
logP	-0.12	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	204.96 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	158.52 m³·mol⁻¹	ChemAxon
Polarizability	67.42 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

Not Available

References

General References

Mencherini, T., et al. (2007). Mencherini, T., et al, J. Nat. Prod. 70, 1889 (2007). J. Nat. Prod..

Showing NP-Card for 3,23-disulfate ester of stachlic acid A (NP0033384)

MOL for NP0033384 (3,23-disulfate ester of stachlic acid A)

3D MOL for NP0033384 (3,23-disulfate ester of stachlic acid A)

3D SDF for NP0033384 (3,23-disulfate ester of stachlic acid A)

3D-SDF for NP0033384 (3,23-disulfate ester of stachlic acid A)

PDB for NP0033384 (3,23-disulfate ester of stachlic acid A)

3D PDB for NP0033384 (3,23-disulfate ester of stachlic acid A)

SMILES for NP0033384 (3,23-disulfate ester of stachlic acid A)

INCHI for NP0033384 (3,23-disulfate ester of stachlic acid A)

Structure for NP0033384 (3,23-disulfate ester of stachlic acid A)

3D Structure for NP0033384 (3,23-disulfate ester of stachlic acid A)