NP-MRD: Showing NP-Card for fatsicarpain B (NP0040639)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 22:44:53 UTC

Updated at

2021-06-30 00:14:40 UTC

NP-MRD ID

NP0040639

Secondary Accession Numbers

None

Natural Product Identification

Common Name

fatsicarpain B

Provided By

JEOL Database JEOL Logo

Description

Fatsicarpain B is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. fatsicarpain B is found in Fatsia polycarpa. fatsicarpain B was first documented in 2011 (Cheng, S.-Y., et al.). Based on a literature review very few articles have been published on fatsicarpain B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100443D          

 83 87  0  0  0  0            999 V2000
   -2.4007   -5.5794   -1.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9766   -4.6936   -0.5628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2205   -3.9273   -0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050   -5.5943    0.5505 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7677   -4.7991    1.6916 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3035   -3.7753    1.2258 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5637   -4.4869    0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2965   -4.1104   -0.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8870   -5.6131    1.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7562   -2.9859    2.4746 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4107   -1.6605    2.1053 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4761   -0.7385    1.2673 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6423   -0.2474    2.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2360   -1.5284    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2852   -2.8866    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826   -3.7097   -1.0310 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8278   -0.6886   -0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094    0.6303   -1.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832    1.4354   -0.1175 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8634    2.7961   -0.7001 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7395    2.5461   -1.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3222    3.7164   -1.1330 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0808    5.1593   -1.4329 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8158    5.8164   -0.2667 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2136    7.1247   -0.6723 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3271    8.3908   -0.1787 S   0  0  2  0  0  6  0  0  0  0  0  0
    0.3473    8.4424    1.2640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9045    8.3917   -0.9349 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854    9.6328   -0.7363 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0599    5.0035    0.2112 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5553    5.6607    1.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.1224   -0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6065    3.5216    0.4883 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6814    2.6187    1.1278 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0803    1.3119    1.6671 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3115    0.4839    0.6076 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3735   -0.0978   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1690   -6.3009   -1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8097   -4.9762   -2.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507   -6.1451   -2.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0003   -4.6205    0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6451   -3.3154   -0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9978   -3.2555    0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1945   -6.2376    0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499   -6.2700    0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3413   -5.5071    2.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5652   -4.2753    2.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7103   -5.9119    0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4713   -3.5751    3.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0875   -2.8040    3.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380   -1.8949    1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129   -1.1513    3.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247    0.2882    3.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2265   -1.0833    2.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    0.4041    1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0668   -4.2746   -1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2850   -3.0968   -1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5043   -1.1408   -1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369    1.1490   -1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4032    1.7968    0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4402    1.6382   -2.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8011    2.4620   -1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6602    3.3466   -2.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8179    3.3141   -2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817    3.7351   -0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    5.7357   -1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804    5.2255   -2.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1109    5.8860    0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    9.6617   -1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    5.2265    1.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8168    5.5482    2.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7390    6.7332    1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    6.1427   -0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0605    4.4627   -0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9404    4.8945   -1.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8415    3.6284    1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946    2.4106    0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1453    3.1212    1.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4143    1.5758    2.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8902    0.7153    2.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261   -0.6173   -1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0361    0.6626   -0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -0.8009    0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 19 36  1  0  0  0  0
 30 33  1  0  0  0  0
 20 22  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
  4  2  1  0  0  0  0
  2 16  1  0  0  0  0
 24 25  1  0  0  0  0
 20 33  1  0  0  0  0
 20 21  1  6  0  0  0
 36 37  1  6  0  0  0
 19 18  1  0  0  0  0
 30 31  1  1  0  0  0
 36 12  1  0  0  0  0
 30 32  1  0  0  0  0
 14 17  1  0  0  0  0
  2  1  1  6  0  0  0
 17 18  2  0  0  0  0
  6  7  1  6  0  0  0
 16 15  1  0  0  0  0
 14 12  1  0  0  0  0
  2  3  1  0  0  0  0
 23 24  1  0  0  0  0
 12 13  1  1  0  0  0
 23 22  1  0  0  0  0
  7  9  1  0  0  0  0
 24 30  1  0  0  0  0
 33 76  1  1  0  0  0
 20 19  1  0  0  0  0
 19 60  1  1  0  0  0
 14 15  2  0  0  0  0
  7  8  2  0  0  0  0
 12 11  1  0  0  0  0
 26 25  1  1  0  0  0
 11 10  1  0  0  0  0
 26 27  2  0  0  0  0
 10  6  1  0  0  0  0
 26 28  2  0  0  0  0
 15  6  1  0  0  0  0
 26 29  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 24 68  1  1  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
 35 79  1  0  0  0  0
 35 80  1  0  0  0  0
 17 58  1  0  0  0  0
 18 59  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
  5 46  1  0  0  0  0
  5 47  1  0  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 37 81  1  0  0  0  0
 37 82  1  0  0  0  0
 37 83  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
  9 48  1  0  0  0  0
 29 69  1  0  0  0  0
M  END

     RDKit          3D

 83 87  0  0  0  0  0  0  0  0999 V2000
   -2.4007   -5.5794   -1.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9766   -4.6936   -0.5628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2205   -3.9273   -0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050   -5.5943    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7677   -4.7991    1.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035   -3.7753    1.2258 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5637   -4.4869    0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2965   -4.1104   -0.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8870   -5.6131    1.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7562   -2.9859    2.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107   -1.6605    2.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4761   -0.7385    1.2673 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6423   -0.2474    2.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2360   -1.5284    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2852   -2.8866    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826   -3.7097   -1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8278   -0.6886   -0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094    0.6303   -1.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832    1.4354   -0.1175 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8634    2.7961   -0.7001 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7395    2.5461   -1.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3222    3.7164   -1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0808    5.1593   -1.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8158    5.8164   -0.2667 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2136    7.1247   -0.6723 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3271    8.3908   -0.1787 S   0  0  2  0  0  6  0  0  0  0  0  0
    0.3473    8.4424    1.2640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9045    8.3917   -0.9349 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854    9.6328   -0.7363 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0599    5.0035    0.2112 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5553    5.6607    1.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.1224   -0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6065    3.5216    0.4883 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6814    2.6187    1.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0803    1.3119    1.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3115    0.4839    0.6076 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3735   -0.0978   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1690   -6.3009   -1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8097   -4.9762   -2.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507   -6.1451   -2.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0003   -4.6205    0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6451   -3.3154   -0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9978   -3.2555    0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1945   -6.2376    0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499   -6.2700    0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3413   -5.5071    2.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5652   -4.2753    2.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7103   -5.9119    0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4713   -3.5751    3.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0875   -2.8040    3.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380   -1.8949    1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129   -1.1513    3.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247    0.2882    3.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2265   -1.0833    2.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    0.4041    1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0668   -4.2746   -1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2850   -3.0968   -1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5043   -1.1408   -1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369    1.1490   -1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4032    1.7968    0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4402    1.6382   -2.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8011    2.4620   -1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6602    3.3466   -2.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8179    3.3141   -2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817    3.7351   -0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    5.7357   -1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804    5.2255   -2.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1109    5.8860    0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    9.6617   -1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    5.2265    1.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8168    5.5482    2.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7390    6.7332    1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    6.1427   -0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0605    4.4627   -0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9404    4.8945   -1.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8415    3.6284    1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946    2.4106    0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1453    3.1212    1.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4143    1.5758    2.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8902    0.7153    2.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261   -0.6173   -1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0361    0.6626   -0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -0.8009    0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 19 36  1  0
 30 33  1  0
 20 22  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2 16  1  0
 24 25  1  0
 20 33  1  0
 20 21  1  6
 36 37  1  6
 19 18  1  0
 30 31  1  1
 36 12  1  0
 30 32  1  0
 14 17  1  0
  2  1  1  6
 17 18  2  0
  6  7  1  6
 16 15  1  0
 14 12  1  0
  2  3  1  0
 23 24  1  0
 12 13  1  1
 23 22  1  0
  7  9  1  0
 24 30  1  0
 33 76  1  1
 20 19  1  0
 19 60  1  1
 14 15  2  0
  7  8  2  0
 12 11  1  0
 26 25  1  1
 11 10  1  0
 26 27  2  0
 10  6  1  0
 26 28  2  0
 15  6  1  0
 26 29  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  1
 22 64  1  0
 22 65  1  0
 34 77  1  0
 34 78  1  0
 35 79  1  0
 35 80  1  0
 17 58  1  0
 18 59  1  0
 11 51  1  0
 11 52  1  0
 10 49  1  0
 10 50  1  0
  5 46  1  0
  5 47  1  0
  4 44  1  0
  4 45  1  0
 16 56  1  0
 16 57  1  0
 21 61  1  0
 21 62  1  0
 21 63  1  0
 37 81  1  0
 37 82  1  0
 37 83  1  0
 31 70  1  0
 31 71  1  0
 31 72  1  0
 32 73  1  0
 32 74  1  0
 32 75  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  3 42  1  0
  3 43  1  0
 13 53  1  0
 13 54  1  0
 13 55  1  0
  9 48  1  0
 29 69  1  0
M  END


  Mrv1652306212100443D          

 83 87  0  0  0  0            999 V2000
   -2.4007   -5.5794   -1.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9766   -4.6936   -0.5628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2205   -3.9273   -0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050   -5.5943    0.5505 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7677   -4.7991    1.6916 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3035   -3.7753    1.2258 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5637   -4.4869    0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2965   -4.1104   -0.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8870   -5.6131    1.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7562   -2.9859    2.4746 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4107   -1.6605    2.1053 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4761   -0.7385    1.2673 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6423   -0.2474    2.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2360   -1.5284    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2852   -2.8866    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826   -3.7097   -1.0310 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8278   -0.6886   -0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094    0.6303   -1.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832    1.4354   -0.1175 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8634    2.7961   -0.7001 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7395    2.5461   -1.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3222    3.7164   -1.1330 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0808    5.1593   -1.4329 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8158    5.8164   -0.2667 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2136    7.1247   -0.6723 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3271    8.3908   -0.1787 S   0  0  2  0  0  6  0  0  0  0  0  0
    0.3473    8.4424    1.2640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9045    8.3917   -0.9349 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854    9.6328   -0.7363 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0599    5.0035    0.2112 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5553    5.6607    1.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.1224   -0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6065    3.5216    0.4883 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6814    2.6187    1.1278 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0803    1.3119    1.6671 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3115    0.4839    0.6076 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3735   -0.0978   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1690   -6.3009   -1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8097   -4.9762   -2.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507   -6.1451   -2.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0003   -4.6205    0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6451   -3.3154   -0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9978   -3.2555    0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1945   -6.2376    0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499   -6.2700    0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3413   -5.5071    2.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5652   -4.2753    2.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7103   -5.9119    0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4713   -3.5751    3.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0875   -2.8040    3.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380   -1.8949    1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129   -1.1513    3.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247    0.2882    3.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2265   -1.0833    2.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    0.4041    1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0668   -4.2746   -1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2850   -3.0968   -1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5043   -1.1408   -1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369    1.1490   -1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4032    1.7968    0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4402    1.6382   -2.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8011    2.4620   -1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6602    3.3466   -2.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8179    3.3141   -2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817    3.7351   -0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    5.7357   -1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804    5.2255   -2.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1109    5.8860    0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    9.6617   -1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    5.2265    1.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8168    5.5482    2.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7390    6.7332    1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    6.1427   -0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0605    4.4627   -0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9404    4.8945   -1.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8415    3.6284    1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946    2.4106    0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1453    3.1212    1.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4143    1.5758    2.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8902    0.7153    2.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261   -0.6173   -1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0361    0.6626   -0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -0.8009    0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 19 36  1  0  0  0  0
 30 33  1  0  0  0  0
 20 22  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
  4  2  1  0  0  0  0
  2 16  1  0  0  0  0
 24 25  1  0  0  0  0
 20 33  1  0  0  0  0
 20 21  1  6  0  0  0
 36 37  1  6  0  0  0
 19 18  1  0  0  0  0
 30 31  1  1  0  0  0
 36 12  1  0  0  0  0
 30 32  1  0  0  0  0
 14 17  1  0  0  0  0
  2  1  1  6  0  0  0
 17 18  2  0  0  0  0
  6  7  1  6  0  0  0
 16 15  1  0  0  0  0
 14 12  1  0  0  0  0
  2  3  1  0  0  0  0
 23 24  1  0  0  0  0
 12 13  1  1  0  0  0
 23 22  1  0  0  0  0
  7  9  1  0  0  0  0
 24 30  1  0  0  0  0
 33 76  1  1  0  0  0
 20 19  1  0  0  0  0
 19 60  1  1  0  0  0
 14 15  2  0  0  0  0
  7  8  2  0  0  0  0
 12 11  1  0  0  0  0
 26 25  1  1  0  0  0
 11 10  1  0  0  0  0
 26 27  2  0  0  0  0
 10  6  1  0  0  0  0
 26 28  2  0  0  0  0
 15  6  1  0  0  0  0
 26 29  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 24 68  1  1  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
 35 79  1  0  0  0  0
 35 80  1  0  0  0  0
 17 58  1  0  0  0  0
 18 59  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
  5 46  1  0  0  0  0
  5 47  1  0  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 37 81  1  0  0  0  0
 37 82  1  0  0  0  0
 37 83  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
  9 48  1  0  0  0  0
 29 69  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040639

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]12C(=C3C([H])=C([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[S](=O)(=O)O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O6S/c1-25(2)14-16-30(24(31)32)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(36-37(33,34)35)26(3,4)21(27)10-13-29(22,28)7/h8-9,21-23H,10-18H2,1-7H3,(H,31,32)(H,33,34,35)/t21-,22+,23-,27-,28+,29+,30-/m0/s1

> <INCHI_KEY>
NXFKKVRHIZTYMJ-HLYSYWIOSA-N

> <FORMULA>
C30H46O6S

> <MOLECULAR_WEIGHT>
534.75

> <EXACT_MASS>
534.301510375

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
59.80339278140335

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aS,6aS,6bR,8aR,10S,12aS,12bR)-2,2,6a,6b,9,9,12a-heptamethyl-10-(sulfooxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b-octadecahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
6.2442397199999995

> <ALOGPS_LOGS>
-6.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.663909580252031

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2614071905086757

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
144.4663

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.53e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4aS,6aS,6bR,8aR,10S,12aS,12bR)-2,2,6a,6b,9,9,12a-heptamethyl-10-(sulfooxy)-1,3,4,5,6,7,8,8a,10,11,12,12b-dodecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 87  0  0  0  0  0  0  0  0999 V2000
   -2.4007   -5.5794   -1.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9766   -4.6936   -0.5628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2205   -3.9273   -0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050   -5.5943    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7677   -4.7991    1.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035   -3.7753    1.2258 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5637   -4.4869    0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2965   -4.1104   -0.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8870   -5.6131    1.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7562   -2.9859    2.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107   -1.6605    2.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4761   -0.7385    1.2673 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6423   -0.2474    2.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2360   -1.5284    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2852   -2.8866    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826   -3.7097   -1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8278   -0.6886   -0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094    0.6303   -1.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832    1.4354   -0.1175 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8634    2.7961   -0.7001 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7395    2.5461   -1.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3222    3.7164   -1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0808    5.1593   -1.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8158    5.8164   -0.2667 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2136    7.1247   -0.6723 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3271    8.3908   -0.1787 S   0  0  2  0  0  6  0  0  0  0  0  0
    0.3473    8.4424    1.2640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9045    8.3917   -0.9349 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854    9.6328   -0.7363 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0599    5.0035    0.2112 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5553    5.6607    1.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.1224   -0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6065    3.5216    0.4883 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6814    2.6187    1.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0803    1.3119    1.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3115    0.4839    0.6076 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3735   -0.0978   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1690   -6.3009   -1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8097   -4.9762   -2.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507   -6.1451   -2.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0003   -4.6205    0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6451   -3.3154   -0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9978   -3.2555    0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1945   -6.2376    0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499   -6.2700    0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3413   -5.5071    2.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5652   -4.2753    2.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7103   -5.9119    0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4713   -3.5751    3.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0875   -2.8040    3.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380   -1.8949    1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129   -1.1513    3.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247    0.2882    3.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2265   -1.0833    2.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    0.4041    1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0668   -4.2746   -1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2850   -3.0968   -1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5043   -1.1408   -1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369    1.1490   -1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4032    1.7968    0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4402    1.6382   -2.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8011    2.4620   -1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6602    3.3466   -2.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8179    3.3141   -2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817    3.7351   -0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    5.7357   -1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804    5.2255   -2.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1109    5.8860    0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    9.6617   -1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    5.2265    1.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8168    5.5482    2.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7390    6.7332    1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    6.1427   -0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0605    4.4627   -0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9404    4.8945   -1.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8415    3.6284    1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946    2.4106    0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1453    3.1212    1.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4143    1.5758    2.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8902    0.7153    2.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261   -0.6173   -1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0361    0.6626   -0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -0.8009    0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 19 36  1  0
 30 33  1  0
 20 22  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2 16  1  0
 24 25  1  0
 20 33  1  0
 20 21  1  6
 36 37  1  6
 19 18  1  0
 30 31  1  1
 36 12  1  0
 30 32  1  0
 14 17  1  0
  2  1  1  6
 17 18  2  0
  6  7  1  6
 16 15  1  0
 14 12  1  0
  2  3  1  0
 23 24  1  0
 12 13  1  1
 23 22  1  0
  7  9  1  0
 24 30  1  0
 33 76  1  1
 20 19  1  0
 19 60  1  1
 14 15  2  0
  7  8  2  0
 12 11  1  0
 26 25  1  1
 11 10  1  0
 26 27  2  0
 10  6  1  0
 26 28  2  0
 15  6  1  0
 26 29  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  1
 22 64  1  0
 22 65  1  0
 34 77  1  0
 34 78  1  0
 35 79  1  0
 35 80  1  0
 17 58  1  0
 18 59  1  0
 11 51  1  0
 11 52  1  0
 10 49  1  0
 10 50  1  0
  5 46  1  0
  5 47  1  0
  4 44  1  0
  4 45  1  0
 16 56  1  0
 16 57  1  0
 21 61  1  0
 21 62  1  0
 21 63  1  0
 37 81  1  0
 37 82  1  0
 37 83  1  0
 31 70  1  0
 31 71  1  0
 31 72  1  0
 32 73  1  0
 32 74  1  0
 32 75  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  3 42  1  0
  3 43  1  0
 13 53  1  0
 13 54  1  0
 13 55  1  0
  9 48  1  0
 29 69  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      -2.401  -5.579  -1.750  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.977  -4.694  -0.563  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.220  -3.927  -0.071  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.405  -5.594   0.551  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.768  -4.799   1.692  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.304  -3.775   1.226  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.564  -4.487   0.682  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.297  -4.110  -0.221  0.00  0.00           O+0
HETATM    9  O   UNK     0       1.887  -5.613   1.353  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.756  -2.986   2.475  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.411  -1.661   2.105  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.476  -0.739   1.267  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.642  -0.247   2.243  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.236  -1.528   0.141  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.285  -2.887   0.110  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.883  -3.710  -1.031  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.828  -0.689  -0.905  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.609   0.630  -1.037  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.283   1.435  -0.118  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.863   2.796  -0.700  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.740   2.546  -1.949  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.322   3.716  -1.133  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.081   5.159  -1.433  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.816   5.816  -0.267  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.214   7.125  -0.672  0.00  0.00           O+0
HETATM   26  S   UNK     0       0.327   8.391  -0.179  0.00  0.00           S+0
HETATM   27  O   UNK     0       0.347   8.442   1.264  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.905   8.392  -0.935  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.185   9.633  -0.736  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.060   5.003   0.211  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.555   5.661   1.529  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.231   5.122  -0.785  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.607   3.522   0.488  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.681   2.619   1.128  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.080   1.312   1.667  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.312   0.484   0.608  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.373  -0.098  -0.384  0.00  0.00           C+0
HETATM   38  H   UNK     0      -3.169  -6.301  -1.450  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.810  -4.976  -2.568  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.551  -6.145  -2.148  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.000  -4.620   0.264  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.645  -3.315  -0.876  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.998  -3.256   0.763  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.195  -6.238   0.960  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.650  -6.270   0.128  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.341  -5.507   2.414  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.565  -4.275   2.235  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.710  -5.912   0.912  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.471  -3.575   3.064  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.088  -2.804   3.150  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.338  -1.895   1.579  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.713  -1.151   3.029  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.225   0.288   3.100  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.226  -1.083   2.643  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.382   0.404   1.770  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.067  -4.275  -1.502  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.285  -3.097  -1.840  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.504  -1.141  -1.622  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.137   1.149  -1.832  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.403   1.797   0.661  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.440   1.638  -2.483  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.801   2.462  -1.712  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.660   3.347  -2.689  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.818   3.314  -2.024  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.082   3.735  -0.340  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.825   5.736  -1.659  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.680   5.226  -2.347  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.111   5.886   0.574  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.073   9.662  -1.707  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.499   5.226   1.874  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.817   5.548   2.331  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.739   6.733   1.399  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.633   6.143  -0.802  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.061   4.463  -0.512  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.940   4.894  -1.811  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.842   3.628   1.277  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.495   2.411   0.428  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.145   3.121   1.982  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.414   1.576   2.496  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.890   0.715   2.104  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.926  -0.617  -1.235  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.036   0.663  -0.791  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.053  -0.801   0.103  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    4   16    1    3                                             
CONECT    3    2   41   42   43                                             
CONECT    4    5    2   44   45                                             
CONECT    5    6    4   46   47                                             
CONECT    6    5    7   10   15                                             
CONECT    7    6    9    8                                                  
CONECT    8    7                                                            
CONECT    9    7   48                                                       
CONECT   10   11    6   49   50                                             
CONECT   11   12   10   51   52                                             
CONECT   12   36   14   13   11                                             
CONECT   13   12   53   54   55                                             
CONECT   14   17   12   15                                                  
CONECT   15   16   14    6                                                  
CONECT   16    2   15   56   57                                             
CONECT   17   14   18   58                                                  
CONECT   18   19   17   59                                                  
CONECT   19   36   18   20   60                                             
CONECT   20   22   33   21   19                                             
CONECT   21   20   61   62   63                                             
CONECT   22   20   23   64   65                                             
CONECT   23   24   22   66   67                                             
CONECT   24   25   23   30   68                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   69                                                       
CONECT   30   33   31   32   24                                             
CONECT   31   30   70   71   72                                             
CONECT   32   30   73   74   75                                             
CONECT   33   34   30   20   76                                             
CONECT   34   33   35   77   78                                             
CONECT   35   34   36   79   80                                             
CONECT   36   35   19   37   12                                             
CONECT   37   36   81   82   83                                             
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    3                                                            
CONECT   42    3                                                            
CONECT   43    3                                                            
CONECT   44    4                                                            
CONECT   45    4                                                            
CONECT   46    5                                                            
CONECT   47    5                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   13                                                            
CONECT   54   13                                                            
CONECT   55   13                                                            
CONECT   56   16                                                            
CONECT   57   16                                                            
CONECT   58   17                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   21                                                            
CONECT   62   21                                                            
CONECT   63   21                                                            
CONECT   64   22                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   29                                                            
CONECT   70   31                                                            
CONECT   71   31                                                            
CONECT   72   31                                                            
CONECT   73   32                                                            
CONECT   74   32                                                            
CONECT   75   32                                                            
CONECT   76   33                                                            
CONECT   77   34                                                            
CONECT   78   34                                                            
CONECT   79   35                                                            
CONECT   80   35                                                            
CONECT   81   37                                                            
CONECT   82   37                                                            
CONECT   83   37                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  174    0
END

RDKit          3D

83 87  0  0  0  0  0  0  0  0999 V2000
   -2.4007   -5.5794   -1.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9766   -4.6936   -0.5628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2205   -3.9273   -0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050   -5.5943    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7677   -4.7991    1.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035   -3.7753    1.2258 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5637   -4.4869    0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2965   -4.1104   -0.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8870   -5.6131    1.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7562   -2.9859    2.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107   -1.6605    2.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4761   -0.7385    1.2673 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6423   -0.2474    2.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2360   -1.5284    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2852   -2.8866    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826   -3.7097   -1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8278   -0.6886   -0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094    0.6303   -1.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832    1.4354   -0.1175 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8634    2.7961   -0.7001 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7395    2.5461   -1.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3222    3.7164   -1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0808    5.1593   -1.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8158    5.8164   -0.2667 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2136    7.1247   -0.6723 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3271    8.3908   -0.1787 S   0  0  2  0  0  6  0  0  0  0  0  0
    0.3473    8.4424    1.2640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9045    8.3917   -0.9349 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854    9.6328   -0.7363 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0599    5.0035    0.2112 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5553    5.6607    1.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.1224   -0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6065    3.5216    0.4883 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6814    2.6187    1.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0803    1.3119    1.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3115    0.4839    0.6076 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3735   -0.0978   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1690   -6.3009   -1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8097   -4.9762   -2.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507   -6.1451   -2.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0003   -4.6205    0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6451   -3.3154   -0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9978   -3.2555    0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1945   -6.2376    0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499   -6.2700    0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3413   -5.5071    2.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5652   -4.2753    2.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7103   -5.9119    0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4713   -3.5751    3.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0875   -2.8040    3.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380   -1.8949    1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129   -1.1513    3.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247    0.2882    3.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2265   -1.0833    2.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    0.4041    1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0668   -4.2746   -1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2850   -3.0968   -1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5043   -1.1408   -1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369    1.1490   -1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4032    1.7968    0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4402    1.6382   -2.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8011    2.4620   -1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6602    3.3466   -2.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8179    3.3141   -2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817    3.7351   -0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    5.7357   -1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804    5.2255   -2.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1109    5.8860    0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    9.6617   -1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    5.2265    1.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8168    5.5482    2.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7390    6.7332    1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    6.1427   -0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0605    4.4627   -0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9404    4.8945   -1.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8415    3.6284    1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946    2.4106    0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1453    3.1212    1.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4143    1.5758    2.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8902    0.7153    2.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261   -0.6173   -1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0361    0.6626   -0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -0.8009    0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 19 36  1  0
 30 33  1  0
 20 22  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2 16  1  0
 24 25  1  0
 20 33  1  0
 20 21  1  6
 36 37  1  6
 19 18  1  0
 30 31  1  1
 36 12  1  0
 30 32  1  0
 14 17  1  0
  2  1  1  6
 17 18  2  0
  6  7  1  6
 16 15  1  0
 14 12  1  0
  2  3  1  0
 23 24  1  0
 12 13  1  1
 23 22  1  0
  7  9  1  0
 24 30  1  0
 33 76  1  1
 20 19  1  0
 19 60  1  1
 14 15  2  0
  7  8  2  0
 12 11  1  0
 26 25  1  1
 11 10  1  0
 26 27  2  0
 10  6  1  0
 26 28  2  0
 15  6  1  0
 26 29  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  1
 22 64  1  0
 22 65  1  0
 34 77  1  0
 34 78  1  0
 35 79  1  0
 35 80  1  0
 17 58  1  0
 18 59  1  0
 11 51  1  0
 11 52  1  0
 10 49  1  0
 10 50  1  0
  5 46  1  0
  5 47  1  0
  4 44  1  0
  4 45  1  0
 16 56  1  0
 16 57  1  0
 21 61  1  0
 21 62  1  0
 21 63  1  0
 37 81  1  0
 37 82  1  0
 37 83  1  0
 31 70  1  0
 31 71  1  0
 31 72  1  0
 32 73  1  0
 32 74  1  0
 32 75  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  3 42  1  0
  3 43  1  0
 13 53  1  0
 13 54  1  0
 13 55  1  0
  9 48  1  0
 29 69  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₆O₆S

Average Mass

534.7500 Da

Monoisotopic Mass

534.30151 Da

IUPAC Name

(4aS,6aS,6bR,8aR,10S,12aS,12bR)-2,2,6a,6b,9,9,12a-heptamethyl-10-(sulfooxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b-octadecahydropicene-4a-carboxylic acid

Traditional Name

(4aS,6aS,6bR,8aR,10S,12aS,12bR)-2,2,6a,6b,9,9,12a-heptamethyl-10-(sulfooxy)-1,3,4,5,6,7,8,8a,10,11,12,12b-dodecahydropicene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@]12C(=C3C([H])=C([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[S](=O)(=O)O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H]

InChI Identifier

InChI=1S/C30H46O6S/c1-25(2)14-16-30(24(31)32)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(36-37(33,34)35)26(3,4)21(27)10-13-29(22,28)7/h8-9,21-23H,10-18H2,1-7H3,(H,31,32)(H,33,34,35)/t21-,22+,23-,27-,28+,29+,30-/m0/s1

InChI Key

NXFKKVRHIZTYMJ-HLYSYWIOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Fatsia polycarpa	JEOL database	Cheng, S.-Y., et al, J. Nat. Prod. 74, 1744 (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	2.49	ALOGPS
logP	6.24	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	-1.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	144.47 m³·mol⁻¹	ChemAxon
Polarizability	59.8 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	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26647738

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

69217

Good Scents ID

Not Available

References

General References

Cheng, S.-Y., et al. (2011). Cheng, S.-Y., et al, J. Nat. Prod. 74, 1744 (2011). J. Nat. Prod..

Showing NP-Card for fatsicarpain B (NP0040639)

MOL for NP0040639 (fatsicarpain B)

3D MOL for NP0040639 (fatsicarpain B)

3D SDF for NP0040639 (fatsicarpain B)

3D-SDF for NP0040639 (fatsicarpain B)

PDB for NP0040639 (fatsicarpain B)

3D PDB for NP0040639 (fatsicarpain B)

SMILES for NP0040639 (fatsicarpain B)

INCHI for NP0040639 (fatsicarpain B)

Structure for NP0040639 (fatsicarpain B)

3D Structure for NP0040639 (fatsicarpain B)