NP-MRD: Showing NP-Card for yojironin B (NP0040729)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 22:48:46 UTC

Updated at

2021-06-30 00:14:48 UTC

NP-MRD ID

NP0040729

Secondary Accession Numbers

None

Natural Product Identification

Common Name

yojironin B

Provided By

JEOL Database JEOL Logo

Description

yojironin B is found in Hypericum yojiroanum. yojironin B was first documented in 2011 (Maemura, T., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100483D          

 67 67  0  0  0  0            999 V2000
   -2.7273    6.0515    3.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158    5.8647    4.0282 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5009    6.1142    2.6904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7017    7.5365    2.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9151    5.0847    1.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6917    5.3365    0.7192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460    3.7102    1.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6500    2.7090    0.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455    2.8946   -0.1227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1097    1.2790    1.0312 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8785    0.4615    2.1049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3158    0.1563    1.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8998   -1.0471    1.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2127   -2.3808    1.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3727   -1.1401    1.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0478    0.5915   -0.3416 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0573   -0.4261   -0.1757 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7599   -0.8986   -1.4735 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5705    0.2163   -2.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085   -1.9149   -1.1005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7898   -1.5200   -2.5006 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0107   -2.7149   -1.9707 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8664   -3.3139   -3.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1858   -3.1310   -3.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961   -3.8411   -4.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0683   -2.2293   -2.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0050    0.2256    0.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740    1.2045    1.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9488    1.8605    2.2614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9990    7.0848    3.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1559    5.8130    4.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1950    5.3925    3.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    6.5400    4.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0048    4.8455    4.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5780    5.9873    2.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0993    7.7018    1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3958    8.2735    2.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7440    7.7338    1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261    3.5660    2.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8483    3.8332   -0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298   -0.4543    2.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8841    1.0250    3.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9421    1.0445    1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6230   -2.9512    2.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1336   -2.3075    1.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3737   -2.9570    0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8893   -1.7044    2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8478   -0.1559    1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5284   -1.6499    0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2264    1.3208   -1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903    0.1328   -0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069   -1.3043    0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1387   -0.1849   -3.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3135    0.6458   -1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329    1.0228   -2.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2955   -1.5212   -0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0989   -0.7512   -2.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3711   -1.8626   -3.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6207   -2.4251   -1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6685   -3.4953   -1.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247   -3.9794   -3.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3256   -3.1143   -5.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258   -4.4928   -4.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7049   -4.4629   -3.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8067   -2.8231   -1.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5173   -1.6246   -1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6030   -1.5319   -3.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0  0  0  0
 28 10  1  0  0  0  0
 23 24  2  3  0  0  0
  7  5  1  0  0  0  0
 24 25  1  0  0  0  0
 10 16  1  0  0  0  0
 24 26  1  0  0  0  0
  5  3  1  0  0  0  0
 28 29  2  0  0  0  0
  8  9  1  0  0  0  0
 16 17  1  0  0  0  0
  5  6  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
 17 27  1  0  0  0  0
 10 11  1  0  0  0  0
  2  1  1  0  0  0  0
 18 20  1  1  0  0  0
 27 28  1  0  0  0  0
 18 19  1  0  0  0  0
 17 18  1  0  0  0  0
 10  8  1  6  0  0  0
 11 12  1  0  0  0  0
 18 21  1  0  0  0  0
 12 13  2  3  0  0  0
 13 14  1  0  0  0  0
 21 22  1  0  0  0  0
 13 15  1  0  0  0  0
  8  7  2  0  0  0  0
 17 52  1  1  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
  7 39  1  0  0  0  0
  3 35  1  1  0  0  0
  2 33  1  0  0  0  0
  2 34  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 20 56  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
  9 40  1  0  0  0  0
 12 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
M  END

     RDKit          3D

 67 67  0  0  0  0  0  0  0  0999 V2000
   -2.7273    6.0515    3.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158    5.8647    4.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5009    6.1142    2.6904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7017    7.5365    2.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9151    5.0847    1.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6917    5.3365    0.7192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460    3.7102    1.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6500    2.7090    0.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455    2.8946   -0.1227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1097    1.2790    1.0312 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8785    0.4615    2.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3158    0.1563    1.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8998   -1.0471    1.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2127   -2.3808    1.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3727   -1.1401    1.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0478    0.5915   -0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0573   -0.4261   -0.1757 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7599   -0.8986   -1.4735 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5705    0.2163   -2.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085   -1.9149   -1.1005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7898   -1.5200   -2.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0107   -2.7149   -1.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8664   -3.3139   -3.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1858   -3.1310   -3.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961   -3.8411   -4.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0683   -2.2293   -2.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0050    0.2256    0.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740    1.2045    1.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9488    1.8605    2.2614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9990    7.0848    3.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1559    5.8130    4.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1950    5.3925    3.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    6.5400    4.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0048    4.8455    4.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5780    5.9873    2.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0993    7.7018    1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3958    8.2735    2.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7440    7.7338    1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261    3.5660    2.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8483    3.8332   -0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298   -0.4543    2.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8841    1.0250    3.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9421    1.0445    1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6230   -2.9512    2.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1336   -2.3075    1.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3737   -2.9570    0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8893   -1.7044    2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8478   -0.1559    1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5284   -1.6499    0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2264    1.3208   -1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903    0.1328   -0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069   -1.3043    0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1387   -0.1849   -3.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3135    0.6458   -1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329    1.0228   -2.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2955   -1.5212   -0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0989   -0.7512   -2.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3711   -1.8626   -3.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6207   -2.4251   -1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6685   -3.4953   -1.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247   -3.9794   -3.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3256   -3.1143   -5.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258   -4.4928   -4.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7049   -4.4629   -3.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8067   -2.8231   -1.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5173   -1.6246   -1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6030   -1.5319   -3.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
 28 10  1  0
 23 24  2  3
  7  5  1  0
 24 25  1  0
 10 16  1  0
 24 26  1  0
  5  3  1  0
 28 29  2  0
  8  9  1  0
 16 17  1  0
  5  6  2  0
  3  2  1  0
  3  4  1  0
 17 27  1  0
 10 11  1  0
  2  1  1  0
 18 20  1  1
 27 28  1  0
 18 19  1  0
 17 18  1  0
 10  8  1  6
 11 12  1  0
 18 21  1  0
 12 13  2  3
 13 14  1  0
 21 22  1  0
 13 15  1  0
  8  7  2  0
 17 52  1  1
 16 50  1  0
 16 51  1  0
  7 39  1  0
  3 35  1  1
  2 33  1  0
  2 34  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  0
 25 62  1  0
 25 63  1  0
 25 64  1  0
 26 65  1  0
 26 66  1  0
 26 67  1  0
  4 36  1  0
  4 37  1  0
  4 38  1  0
 11 41  1  0
 11 42  1  0
 20 56  1  0
 19 53  1  0
 19 54  1  0
 19 55  1  0
  9 40  1  0
 12 43  1  0
 14 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 15 49  1  0
M  END


  Mrv1652306212100483D          

 67 67  0  0  0  0            999 V2000
   -2.7273    6.0515    3.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158    5.8647    4.0282 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5009    6.1142    2.6904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7017    7.5365    2.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9151    5.0847    1.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6917    5.3365    0.7192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460    3.7102    1.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6500    2.7090    0.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455    2.8946   -0.1227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1097    1.2790    1.0312 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8785    0.4615    2.1049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3158    0.1563    1.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8998   -1.0471    1.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2127   -2.3808    1.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3727   -1.1401    1.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0478    0.5915   -0.3416 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0573   -0.4261   -0.1757 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7599   -0.8986   -1.4735 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5705    0.2163   -2.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085   -1.9149   -1.1005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7898   -1.5200   -2.5006 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0107   -2.7149   -1.9707 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8664   -3.3139   -3.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1858   -3.1310   -3.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961   -3.8411   -4.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0683   -2.2293   -2.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0050    0.2256    0.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740    1.2045    1.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9488    1.8605    2.2614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9990    7.0848    3.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1559    5.8130    4.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1950    5.3925    3.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    6.5400    4.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0048    4.8455    4.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5780    5.9873    2.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0993    7.7018    1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3958    8.2735    2.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7440    7.7338    1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261    3.5660    2.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8483    3.8332   -0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298   -0.4543    2.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8841    1.0250    3.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9421    1.0445    1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6230   -2.9512    2.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1336   -2.3075    1.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3737   -2.9570    0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8893   -1.7044    2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8478   -0.1559    1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5284   -1.6499    0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2264    1.3208   -1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903    0.1328   -0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069   -1.3043    0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1387   -0.1849   -3.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3135    0.6458   -1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329    1.0228   -2.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2955   -1.5212   -0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0989   -0.7512   -2.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3711   -1.8626   -3.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6207   -2.4251   -1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6685   -3.4953   -1.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247   -3.9794   -3.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3256   -3.1143   -5.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258   -4.4928   -4.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7049   -4.4629   -3.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8067   -2.8231   -1.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5173   -1.6246   -1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6030   -1.5319   -3.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0  0  0  0
 28 10  1  0  0  0  0
 23 24  2  3  0  0  0
  7  5  1  0  0  0  0
 24 25  1  0  0  0  0
 10 16  1  0  0  0  0
 24 26  1  0  0  0  0
  5  3  1  0  0  0  0
 28 29  2  0  0  0  0
  8  9  1  0  0  0  0
 16 17  1  0  0  0  0
  5  6  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
 17 27  1  0  0  0  0
 10 11  1  0  0  0  0
  2  1  1  0  0  0  0
 18 20  1  1  0  0  0
 27 28  1  0  0  0  0
 18 19  1  0  0  0  0
 17 18  1  0  0  0  0
 10  8  1  6  0  0  0
 11 12  1  0  0  0  0
 18 21  1  0  0  0  0
 12 13  2  3  0  0  0
 13 14  1  0  0  0  0
 21 22  1  0  0  0  0
 13 15  1  0  0  0  0
  8  7  2  0  0  0  0
 17 52  1  1  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
  7 39  1  0  0  0  0
  3 35  1  1  0  0  0
  2 33  1  0  0  0  0
  2 34  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 20 56  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
  9 40  1  0  0  0  0
 12 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040729

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O\C(=C(\[H])C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]1(C(=O)O[C@@]([H])(C1([H])[H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H38O5/c1-8-18(6)19(25)14-20(26)24(13-11-17(4)5)15-21(29-22(24)27)23(7,28)12-9-10-16(2)3/h10-11,14,18,21,26,28H,8-9,12-13,15H2,1-7H3/b20-14-/t18-,21-,23-,24+/m0/s1

> <INCHI_KEY>
SHEGYJDJXRYPJS-NRMPUJBOSA-N

> <FORMULA>
C24H38O5

> <MOLECULAR_WEIGHT>
406.563

> <EXACT_MASS>
406.271924324

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
47.00636479187185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,5S)-3-[(1Z,4S)-1-hydroxy-4-methyl-3-oxohex-1-en-1-yl]-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-(3-methylbut-2-en-1-yl)oxolan-2-one

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
5.181770720666668

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.021536083245984

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.730846247248165

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2271890625682413

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
118.53679999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,5S)-3-[(1Z,4S)-1-hydroxy-4-methyl-3-oxohex-1-en-1-yl]-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-(3-methylbut-2-en-1-yl)oxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 67 67  0  0  0  0  0  0  0  0999 V2000
   -2.7273    6.0515    3.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158    5.8647    4.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5009    6.1142    2.6904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7017    7.5365    2.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9151    5.0847    1.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6917    5.3365    0.7192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460    3.7102    1.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6500    2.7090    0.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455    2.8946   -0.1227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1097    1.2790    1.0312 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8785    0.4615    2.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3158    0.1563    1.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8998   -1.0471    1.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2127   -2.3808    1.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3727   -1.1401    1.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0478    0.5915   -0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0573   -0.4261   -0.1757 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7599   -0.8986   -1.4735 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5705    0.2163   -2.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085   -1.9149   -1.1005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7898   -1.5200   -2.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0107   -2.7149   -1.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8664   -3.3139   -3.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1858   -3.1310   -3.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961   -3.8411   -4.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0683   -2.2293   -2.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0050    0.2256    0.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740    1.2045    1.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9488    1.8605    2.2614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9990    7.0848    3.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1559    5.8130    4.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1950    5.3925    3.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    6.5400    4.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0048    4.8455    4.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5780    5.9873    2.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0993    7.7018    1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3958    8.2735    2.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7440    7.7338    1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261    3.5660    2.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8483    3.8332   -0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298   -0.4543    2.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8841    1.0250    3.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9421    1.0445    1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6230   -2.9512    2.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1336   -2.3075    1.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3737   -2.9570    0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8893   -1.7044    2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8478   -0.1559    1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5284   -1.6499    0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2264    1.3208   -1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903    0.1328   -0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069   -1.3043    0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1387   -0.1849   -3.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3135    0.6458   -1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329    1.0228   -2.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2955   -1.5212   -0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0989   -0.7512   -2.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3711   -1.8626   -3.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6207   -2.4251   -1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6685   -3.4953   -1.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247   -3.9794   -3.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3256   -3.1143   -5.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258   -4.4928   -4.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7049   -4.4629   -3.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8067   -2.8231   -1.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5173   -1.6246   -1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6030   -1.5319   -3.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
 28 10  1  0
 23 24  2  3
  7  5  1  0
 24 25  1  0
 10 16  1  0
 24 26  1  0
  5  3  1  0
 28 29  2  0
  8  9  1  0
 16 17  1  0
  5  6  2  0
  3  2  1  0
  3  4  1  0
 17 27  1  0
 10 11  1  0
  2  1  1  0
 18 20  1  1
 27 28  1  0
 18 19  1  0
 17 18  1  0
 10  8  1  6
 11 12  1  0
 18 21  1  0
 12 13  2  3
 13 14  1  0
 21 22  1  0
 13 15  1  0
  8  7  2  0
 17 52  1  1
 16 50  1  0
 16 51  1  0
  7 39  1  0
  3 35  1  1
  2 33  1  0
  2 34  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  0
 25 62  1  0
 25 63  1  0
 25 64  1  0
 26 65  1  0
 26 66  1  0
 26 67  1  0
  4 36  1  0
  4 37  1  0
  4 38  1  0
 11 41  1  0
 11 42  1  0
 20 56  1  0
 19 53  1  0
 19 54  1  0
 19 55  1  0
  9 40  1  0
 12 43  1  0
 14 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 15 49  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.727   6.051   3.990  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.216   5.865   4.028  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.501   6.114   2.690  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.702   7.537   2.169  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.915   5.085   1.642  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.692   5.337   0.719  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.346   3.710   1.773  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.650   2.709   0.925  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.546   2.895  -0.123  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.110   1.279   1.031  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.879   0.462   2.105  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.316   0.156   1.763  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.900  -1.047   1.599  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.213  -2.381   1.701  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.373  -1.140   1.289  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.048   0.592  -0.342  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.057  -0.426  -0.176  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.760  -0.899  -1.474  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.571   0.216  -2.154  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.708  -1.915  -1.101  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.790  -1.520  -2.501  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.011  -2.715  -1.971  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.866  -3.314  -3.054  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.186  -3.131  -3.256  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.896  -3.841  -4.379  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.068  -2.229  -2.438  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.005   0.226   0.686  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.374   1.204   1.406  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.949   1.861   2.261  0.00  0.00           O+0
HETATM   30  H   UNK     0      -2.999   7.085   3.756  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.156   5.813   4.970  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.195   5.393   3.253  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.800   6.540   4.786  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.005   4.846   4.374  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.578   5.987   2.853  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.099   7.702   1.268  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.396   8.274   2.918  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.744   7.734   1.898  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.326   3.566   2.612  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.848   3.833  -0.117  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.330  -0.454   2.347  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.884   1.025   3.049  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.942   1.044   1.660  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.623  -2.951   2.541  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.134  -2.308   1.846  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.374  -2.957   0.784  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.889  -1.704   2.072  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.848  -0.156   1.220  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.528  -1.650   0.333  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.226   1.321  -1.113  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.990   0.133  -0.654  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.707  -1.304   0.380  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.139  -0.185  -3.002  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.313   0.646  -1.473  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.933   1.023  -2.527  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.296  -1.521  -0.427  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.099  -0.751  -2.870  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.371  -1.863  -3.368  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.621  -2.425  -1.111  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.669  -3.495  -1.607  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.325  -3.979  -3.727  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.326  -3.114  -5.076  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.226  -4.493  -4.949  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.705  -4.463  -3.981  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.807  -2.823  -1.890  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.517  -1.625  -1.715  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.603  -1.532  -3.092  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    3    1   33   34                                             
CONECT    3    5    2    4   35                                             
CONECT    4    3   36   37   38                                             
CONECT    5    7    3    6                                                  
CONECT    6    5                                                            
CONECT    7    5    8   39                                                  
CONECT    8    9   10    7                                                  
CONECT    9    8   40                                                       
CONECT   10   28   16   11    8                                             
CONECT   11   10   12   41   42                                             
CONECT   12   11   13   43                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   44   45   46                                             
CONECT   15   13   47   48   49                                             
CONECT   16   10   17   50   51                                             
CONECT   17   16   27   18   52                                             
CONECT   18   20   19   17   21                                             
CONECT   19   18   53   54   55                                             
CONECT   20   18   56                                                       
CONECT   21   18   22   57   58                                             
CONECT   22   23   21   59   60                                             
CONECT   23   22   24   61                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   62   63   64                                             
CONECT   26   24   65   66   67                                             
CONECT   27   17   28                                                       
CONECT   28   10   29   27                                                  
CONECT   29   28                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    2                                                            
CONECT   34    2                                                            
CONECT   35    3                                                            
CONECT   36    4                                                            
CONECT   37    4                                                            
CONECT   38    4                                                            
CONECT   39    7                                                            
CONECT   40    9                                                            
CONECT   41   11                                                            
CONECT   42   11                                                            
CONECT   43   12                                                            
CONECT   44   14                                                            
CONECT   45   14                                                            
CONECT   46   14                                                            
CONECT   47   15                                                            
CONECT   48   15                                                            
CONECT   49   15                                                            
CONECT   50   16                                                            
CONECT   51   16                                                            
CONECT   52   17                                                            
CONECT   53   19                                                            
CONECT   54   19                                                            
CONECT   55   19                                                            
CONECT   56   20                                                            
CONECT   57   21                                                            
CONECT   58   21                                                            
CONECT   59   22                                                            
CONECT   60   22                                                            
CONECT   61   23                                                            
CONECT   62   25                                                            
CONECT   63   25                                                            
CONECT   64   25                                                            
CONECT   65   26                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  134    0
END

RDKit          3D

67 67  0  0  0  0  0  0  0  0999 V2000
   -2.7273    6.0515    3.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158    5.8647    4.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5009    6.1142    2.6904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7017    7.5365    2.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9151    5.0847    1.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6917    5.3365    0.7192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460    3.7102    1.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6500    2.7090    0.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455    2.8946   -0.1227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1097    1.2790    1.0312 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8785    0.4615    2.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3158    0.1563    1.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8998   -1.0471    1.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2127   -2.3808    1.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3727   -1.1401    1.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0478    0.5915   -0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0573   -0.4261   -0.1757 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7599   -0.8986   -1.4735 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5705    0.2163   -2.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085   -1.9149   -1.1005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7898   -1.5200   -2.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0107   -2.7149   -1.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8664   -3.3139   -3.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1858   -3.1310   -3.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961   -3.8411   -4.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0683   -2.2293   -2.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0050    0.2256    0.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740    1.2045    1.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9488    1.8605    2.2614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9990    7.0848    3.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1559    5.8130    4.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1950    5.3925    3.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    6.5400    4.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0048    4.8455    4.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5780    5.9873    2.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0993    7.7018    1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3958    8.2735    2.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7440    7.7338    1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261    3.5660    2.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8483    3.8332   -0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298   -0.4543    2.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8841    1.0250    3.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9421    1.0445    1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6230   -2.9512    2.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1336   -2.3075    1.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3737   -2.9570    0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8893   -1.7044    2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8478   -0.1559    1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5284   -1.6499    0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2264    1.3208   -1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903    0.1328   -0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069   -1.3043    0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1387   -0.1849   -3.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3135    0.6458   -1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329    1.0228   -2.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2955   -1.5212   -0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0989   -0.7512   -2.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3711   -1.8626   -3.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6207   -2.4251   -1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6685   -3.4953   -1.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247   -3.9794   -3.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3256   -3.1143   -5.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258   -4.4928   -4.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7049   -4.4629   -3.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8067   -2.8231   -1.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5173   -1.6246   -1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6030   -1.5319   -3.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
 28 10  1  0
 23 24  2  3
  7  5  1  0
 24 25  1  0
 10 16  1  0
 24 26  1  0
  5  3  1  0
 28 29  2  0
  8  9  1  0
 16 17  1  0
  5  6  2  0
  3  2  1  0
  3  4  1  0
 17 27  1  0
 10 11  1  0
  2  1  1  0
 18 20  1  1
 27 28  1  0
 18 19  1  0
 17 18  1  0
 10  8  1  6
 11 12  1  0
 18 21  1  0
 12 13  2  3
 13 14  1  0
 21 22  1  0
 13 15  1  0
  8  7  2  0
 17 52  1  1
 16 50  1  0
 16 51  1  0
  7 39  1  0
  3 35  1  1
  2 33  1  0
  2 34  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  0
 25 62  1  0
 25 63  1  0
 25 64  1  0
 26 65  1  0
 26 66  1  0
 26 67  1  0
  4 36  1  0
  4 37  1  0
  4 38  1  0
 11 41  1  0
 11 42  1  0
 20 56  1  0
 19 53  1  0
 19 54  1  0
 19 55  1  0
  9 40  1  0
 12 43  1  0
 14 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 15 49  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₈O₅

Average Mass

406.5630 Da

Monoisotopic Mass

406.27192 Da

IUPAC Name

(3R,5S)-3-[(1Z,4S)-1-hydroxy-4-methyl-3-oxohex-1-en-1-yl]-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-(3-methylbut-2-en-1-yl)oxolan-2-one

Traditional Name

(3R,5S)-3-[(1Z,4S)-1-hydroxy-4-methyl-3-oxohex-1-en-1-yl]-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-(3-methylbut-2-en-1-yl)oxolan-2-one

CAS Registry Number

Not Available

SMILES

[H]O\C(=C(\[H])C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]1(C(=O)O[C@@]([H])(C1([H])[H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C24H38O5/c1-8-18(6)19(25)14-20(26)24(13-11-17(4)5)15-21(29-22(24)27)23(7,28)12-9-10-16(2)3/h10-11,14,18,21,26,28H,8-9,12-13,15H2,1-7H3/b20-14-/t18-,21-,23-,24+/m0/s1

InChI Key

SHEGYJDJXRYPJS-NRMPUJBOSA-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
Hypericum yojiroanum	JEOL database	Maemura, T., et al, Tetrahedron Lett. 52, 3575 (2011)

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	3.89	ALOGPS
logP	5.18	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	8.73	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	118.54 m³·mol⁻¹	ChemAxon
Polarizability	47.01 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Maemura, T., et al. (2011). Maemura, T., et al, Tetrahedron Lett. 52, 3575 (2011). Tetrahedron Lett.

Showing NP-Card for yojironin B (NP0040729)

MOL for NP0040729 (yojironin B)

3D MOL for NP0040729 (yojironin B)

3D SDF for NP0040729 (yojironin B)

3D-SDF for NP0040729 (yojironin B)

PDB for NP0040729 (yojironin B)

3D PDB for NP0040729 (yojironin B)

SMILES for NP0040729 (yojironin B)

INCHI for NP0040729 (yojironin B)

Structure for NP0040729 (yojironin B)

3D Structure for NP0040729 (yojironin B)