NP-MRD: Showing NP-Card for 28-hydroxy-2,3-seco-olean-12-ene-2,3-dioic acid 3-methyl ester (NP0034576)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 18:15:59 UTC

Updated at

2021-06-30 00:05:04 UTC

NP-MRD ID

NP0034576

Secondary Accession Numbers

None

Natural Product Identification

Common Name

28-hydroxy-2,3-seco-olean-12-ene-2,3-dioic acid 3-methyl ester

Provided By

JEOL Database JEOL Logo

Description

28-hydroxy-2,3-seco-olean-12-ene-2,3-dioic acid 3-methyl ester is found in Microtropis japonica. 28-hydroxy-2,3-seco-olean-12-ene-2,3-dioic acid 3-methyl ester was first documented in 2009 (Chen, I. -H., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120163D          

 86 89  0  0  0  0            999 V2000
   -3.0706   -4.8784    4.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9366   -4.3067    4.2542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4005   -3.2320    4.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403   -2.7735    5.9426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1734   -2.6529    4.1541 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1809   -3.4823    2.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9765   -2.9049    5.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4070   -1.0830    3.9090 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9041   -0.2509    3.8616 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6416   -0.3084    2.5324 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7947    0.1400    1.3137 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6773    1.6985    1.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6386   -0.5317    1.3549 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4814   -0.0273    0.1590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7266    0.2209   -1.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6076    0.1211   -1.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002    0.3960   -2.6683 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2519   -0.9057   -3.5018 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8601   -0.7393   -4.9092 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0255   -2.1313   -5.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9317    0.0887   -5.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2465   -0.0836   -4.7826 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2152    1.2381   -4.0195 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5492    1.1658   -2.6165 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2821    2.6327   -2.1675 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5002    3.3609   -2.0527 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5054    0.4550   -1.6281 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9340    0.3851   -0.2077 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5217   -0.2705   -0.0988 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7461   -1.8099   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119   -0.5810    2.7538 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9519    0.8079    3.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6728   -1.5150    2.6866 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9059   -1.0697    1.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2959   -1.5181    0.8636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6326   -0.1403    2.5731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4120   -5.7289    4.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7963   -5.2408    5.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8846   -4.1493    4.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518   -4.5336    3.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076   -3.4923    2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1004   -3.1433    2.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8619   -2.2874    6.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881   -3.9504    5.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594   -2.7015    4.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8803   -0.7500    4.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5906   -0.5450    4.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886    0.7955    4.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0284   -1.3171    2.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5367    0.3223    2.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6541    2.1781    1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1994    2.1417    0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1111    2.0392    2.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4661   -1.5884    1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342   -0.7786   -0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0081    0.8977    0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3520    0.4932   -1.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932    1.0562   -3.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2379   -1.3197   -3.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8344   -1.6660   -2.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6819   -2.7717   -4.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0599   -2.6410   -5.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4626   -2.0555   -6.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0458   -0.3960   -5.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7536    1.0970   -5.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586    0.1929   -6.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9387   -0.7700   -4.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6707    0.0929   -5.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916    1.9789   -4.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2442    1.6094   -3.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7660    2.6885   -1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6517    3.1493   -2.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2663    4.2622   -1.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4687    0.9794   -1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7393   -0.5570   -1.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9429    1.4012    0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451   -0.1665    0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2840   -2.2155    0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123   -2.3692   -0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3688   -2.0773   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1889    1.4791    3.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6535    0.6871    4.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4808    1.3393    2.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4102   -2.4870    2.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370   -1.7120    3.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4066    0.0068    1.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 28  1  0  0  0  0
 28 27  1  0  0  0  0
 27 24  1  0  0  0  0
 17 24  1  0  0  0  0
 31 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  1  0  0  0  0
 31 33  1  6  0  0  0
 17 18  1  0  0  0  0
 24 23  1  0  0  0  0
 23 22  1  0  0  0  0
 22 19  1  0  0  0  0
 19 18  1  0  0  0  0
 31  8  1  0  0  0  0
 17 58  1  6  0  0  0
  8  5  1  0  0  0  0
 24 25  1  1  0  0  0
  5  3  1  1  0  0  0
 11 12  1  6  0  0  0
 13 14  1  0  0  0  0
 31 32  1  0  0  0  0
 11 29  1  0  0  0  0
 29 30  1  1  0  0  0
 16 15  2  0  0  0  0
 19 20  1  6  0  0  0
 15 14  1  0  0  0  0
 19 21  1  0  0  0  0
 16 29  1  0  0  0  0
 25 26  1  0  0  0  0
  3  4  2  0  0  0  0
 34 35  2  0  0  0  0
 36 34  1  0  0  0  0
  3  2  1  0  0  0  0
  2  1  1  0  0  0  0
 34 33  1  0  0  0  0
  5  6  1  0  0  0  0
 16 17  1  0  0  0  0
  5  7  1  0  0  0  0
 33 84  1  0  0  0  0
 33 85  1  0  0  0  0
  8 46  1  1  0  0  0
 36 86  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 13 54  1  6  0  0  0
 15 57  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 28 76  1  0  0  0  0
 28 77  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 23 69  1  0  0  0  0
 23 70  1  0  0  0  0
 22 67  1  0  0  0  0
 22 68  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 25 71  1  0  0  0  0
 25 72  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
 32 83  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 26 73  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
M  END

     RDKit          3D

 86 89  0  0  0  0  0  0  0  0999 V2000
   -3.0706   -4.8784    4.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9366   -4.3067    4.2542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4005   -3.2320    4.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403   -2.7735    5.9426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1734   -2.6529    4.1541 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1809   -3.4823    2.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9765   -2.9049    5.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4070   -1.0830    3.9090 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9041   -0.2509    3.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6416   -0.3084    2.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947    0.1400    1.3137 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6773    1.6985    1.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6386   -0.5317    1.3549 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4814   -0.0273    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7266    0.2209   -1.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6076    0.1211   -1.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002    0.3960   -2.6683 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2519   -0.9057   -3.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8601   -0.7393   -4.9092 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0255   -2.1313   -5.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9317    0.0887   -5.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2465   -0.0836   -4.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    1.2381   -4.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5492    1.1658   -2.6165 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2821    2.6327   -2.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5002    3.3609   -2.0527 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5054    0.4550   -1.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    0.3851   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5217   -0.2705   -0.0988 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7461   -1.8099   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119   -0.5810    2.7538 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9519    0.8079    3.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6728   -1.5150    2.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9059   -1.0697    1.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2959   -1.5181    0.8636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6326   -0.1403    2.5731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4120   -5.7289    4.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7963   -5.2408    5.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8846   -4.1493    4.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518   -4.5336    3.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076   -3.4923    2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1004   -3.1433    2.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8619   -2.2874    6.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881   -3.9504    5.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594   -2.7015    4.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8803   -0.7500    4.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5906   -0.5450    4.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886    0.7955    4.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0284   -1.3171    2.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5367    0.3223    2.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6541    2.1781    1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1994    2.1417    0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1111    2.0392    2.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4661   -1.5884    1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342   -0.7786   -0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0081    0.8977    0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3520    0.4932   -1.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932    1.0562   -3.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2379   -1.3197   -3.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8344   -1.6660   -2.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6819   -2.7717   -4.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0599   -2.6410   -5.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4626   -2.0555   -6.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0458   -0.3960   -5.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7536    1.0970   -5.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586    0.1929   -6.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9387   -0.7700   -4.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6707    0.0929   -5.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916    1.9789   -4.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2442    1.6094   -3.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7660    2.6885   -1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6517    3.1493   -2.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2663    4.2622   -1.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4687    0.9794   -1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7393   -0.5570   -1.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9429    1.4012    0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451   -0.1665    0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2840   -2.2155    0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123   -2.3692   -0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3688   -2.0773   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1889    1.4791    3.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6535    0.6871    4.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4808    1.3393    2.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4102   -2.4870    2.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370   -1.7120    3.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4066    0.0068    1.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 28  1  0
 28 27  1  0
 27 24  1  0
 17 24  1  0
 31 13  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 13 11  1  0
 31 33  1  6
 17 18  1  0
 24 23  1  0
 23 22  1  0
 22 19  1  0
 19 18  1  0
 31  8  1  0
 17 58  1  6
  8  5  1  0
 24 25  1  1
  5  3  1  1
 11 12  1  6
 13 14  1  0
 31 32  1  0
 11 29  1  0
 29 30  1  1
 16 15  2  0
 19 20  1  6
 15 14  1  0
 19 21  1  0
 16 29  1  0
 25 26  1  0
  3  4  2  0
 34 35  2  0
 36 34  1  0
  3  2  1  0
  2  1  1  0
 34 33  1  0
  5  6  1  0
 16 17  1  0
  5  7  1  0
 33 84  1  0
 33 85  1  0
  8 46  1  1
 36 86  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 13 54  1  6
 15 57  1  0
 14 55  1  0
 14 56  1  0
 28 76  1  0
 28 77  1  0
 27 74  1  0
 27 75  1  0
 23 69  1  0
 23 70  1  0
 22 67  1  0
 22 68  1  0
 18 59  1  0
 18 60  1  0
 25 71  1  0
 25 72  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 32 81  1  0
 32 82  1  0
 32 83  1  0
 30 78  1  0
 30 79  1  0
 30 80  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 21 66  1  0
 26 73  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  6 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  7 45  1  0
M  END


  Mrv1652306202120163D          

 86 89  0  0  0  0            999 V2000
   -3.0706   -4.8784    4.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9366   -4.3067    4.2542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4005   -3.2320    4.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403   -2.7735    5.9426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1734   -2.6529    4.1541 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1809   -3.4823    2.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9765   -2.9049    5.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4070   -1.0830    3.9090 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9041   -0.2509    3.8616 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6416   -0.3084    2.5324 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7947    0.1400    1.3137 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6773    1.6985    1.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6386   -0.5317    1.3549 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4814   -0.0273    0.1590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7266    0.2209   -1.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6076    0.1211   -1.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002    0.3960   -2.6683 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2519   -0.9057   -3.5018 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8601   -0.7393   -4.9092 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0255   -2.1313   -5.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9317    0.0887   -5.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2465   -0.0836   -4.7826 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2152    1.2381   -4.0195 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5492    1.1658   -2.6165 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2821    2.6327   -2.1675 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5002    3.3609   -2.0527 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5054    0.4550   -1.6281 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9340    0.3851   -0.2077 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5217   -0.2705   -0.0988 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7461   -1.8099   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119   -0.5810    2.7538 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9519    0.8079    3.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6728   -1.5150    2.6866 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9059   -1.0697    1.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2959   -1.5181    0.8636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6326   -0.1403    2.5731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4120   -5.7289    4.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7963   -5.2408    5.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8846   -4.1493    4.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518   -4.5336    3.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076   -3.4923    2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1004   -3.1433    2.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8619   -2.2874    6.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881   -3.9504    5.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594   -2.7015    4.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8803   -0.7500    4.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5906   -0.5450    4.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886    0.7955    4.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0284   -1.3171    2.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5367    0.3223    2.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6541    2.1781    1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1994    2.1417    0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1111    2.0392    2.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4661   -1.5884    1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342   -0.7786   -0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0081    0.8977    0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3520    0.4932   -1.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932    1.0562   -3.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2379   -1.3197   -3.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8344   -1.6660   -2.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6819   -2.7717   -4.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0599   -2.6410   -5.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4626   -2.0555   -6.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0458   -0.3960   -5.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7536    1.0970   -5.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586    0.1929   -6.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9387   -0.7700   -4.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6707    0.0929   -5.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916    1.9789   -4.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2442    1.6094   -3.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7660    2.6885   -1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6517    3.1493   -2.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2663    4.2622   -1.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4687    0.9794   -1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7393   -0.5570   -1.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9429    1.4012    0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451   -0.1665    0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2840   -2.2155    0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123   -2.3692   -0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3688   -2.0773   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1889    1.4791    3.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6535    0.6871    4.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4808    1.3393    2.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4102   -2.4870    2.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370   -1.7120    3.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4066    0.0068    1.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 28  1  0  0  0  0
 28 27  1  0  0  0  0
 27 24  1  0  0  0  0
 17 24  1  0  0  0  0
 31 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  1  0  0  0  0
 31 33  1  6  0  0  0
 17 18  1  0  0  0  0
 24 23  1  0  0  0  0
 23 22  1  0  0  0  0
 22 19  1  0  0  0  0
 19 18  1  0  0  0  0
 31  8  1  0  0  0  0
 17 58  1  6  0  0  0
  8  5  1  0  0  0  0
 24 25  1  1  0  0  0
  5  3  1  1  0  0  0
 11 12  1  6  0  0  0
 13 14  1  0  0  0  0
 31 32  1  0  0  0  0
 11 29  1  0  0  0  0
 29 30  1  1  0  0  0
 16 15  2  0  0  0  0
 19 20  1  6  0  0  0
 15 14  1  0  0  0  0
 19 21  1  0  0  0  0
 16 29  1  0  0  0  0
 25 26  1  0  0  0  0
  3  4  2  0  0  0  0
 34 35  2  0  0  0  0
 36 34  1  0  0  0  0
  3  2  1  0  0  0  0
  2  1  1  0  0  0  0
 34 33  1  0  0  0  0
  5  6  1  0  0  0  0
 16 17  1  0  0  0  0
  5  7  1  0  0  0  0
 33 84  1  0  0  0  0
 33 85  1  0  0  0  0
  8 46  1  1  0  0  0
 36 86  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 13 54  1  6  0  0  0
 15 57  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 28 76  1  0  0  0  0
 28 77  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 23 69  1  0  0  0  0
 23 70  1  0  0  0  0
 22 67  1  0  0  0  0
 22 68  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 25 71  1  0  0  0  0
 25 72  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
 32 83  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 26 73  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034576

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@@]1(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])=C1[C@]3([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])O[H])C([H])([H])C([H])([H])[C@@]21C([H])([H])[H])C(C(=O)OC([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H50O5/c1-26(2)13-15-31(19-32)16-14-29(6)20(21(31)17-26)9-10-23-28(5,18-24(33)34)22(11-12-30(23,29)7)27(3,4)25(35)36-8/h9,21-23,32H,10-19H2,1-8H3,(H,33,34)/t21-,22+,23+,28-,29+,30+,31+/m0/s1

> <INCHI_KEY>
QJNRMJMAICGBMV-JKRJGXLKSA-N

> <FORMULA>
C31H50O5

> <MOLECULAR_WEIGHT>
502.736

> <EXACT_MASS>
502.36582471

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
58.3915620120945

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1R,2S,4aR,4bS,6aS,10aS,12aR)-6a-(hydroxymethyl)-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1,4a,4b,9,9-pentamethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydrochrysen-1-yl]acetic acid

> <ALOGPS_LOGP>
6.35

> <JCHEM_LOGP>
5.8342515373333335

> <ALOGPS_LOGS>
-5.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.92077743176088

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.582362299145403

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0838524684838315

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
142.12040000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.45e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2S,4aR,4bS,6aS,10aS,12aR)-6a-(hydroxymethyl)-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1,4a,4b,9,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 86 89  0  0  0  0  0  0  0  0999 V2000
   -3.0706   -4.8784    4.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9366   -4.3067    4.2542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4005   -3.2320    4.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403   -2.7735    5.9426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1734   -2.6529    4.1541 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1809   -3.4823    2.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9765   -2.9049    5.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4070   -1.0830    3.9090 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9041   -0.2509    3.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6416   -0.3084    2.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947    0.1400    1.3137 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6773    1.6985    1.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6386   -0.5317    1.3549 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4814   -0.0273    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7266    0.2209   -1.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6076    0.1211   -1.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002    0.3960   -2.6683 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2519   -0.9057   -3.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8601   -0.7393   -4.9092 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0255   -2.1313   -5.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9317    0.0887   -5.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2465   -0.0836   -4.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    1.2381   -4.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5492    1.1658   -2.6165 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2821    2.6327   -2.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5002    3.3609   -2.0527 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5054    0.4550   -1.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    0.3851   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5217   -0.2705   -0.0988 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7461   -1.8099   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119   -0.5810    2.7538 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9519    0.8079    3.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6728   -1.5150    2.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9059   -1.0697    1.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2959   -1.5181    0.8636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6326   -0.1403    2.5731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4120   -5.7289    4.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7963   -5.2408    5.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8846   -4.1493    4.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518   -4.5336    3.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076   -3.4923    2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1004   -3.1433    2.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8619   -2.2874    6.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881   -3.9504    5.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594   -2.7015    4.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8803   -0.7500    4.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5906   -0.5450    4.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886    0.7955    4.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0284   -1.3171    2.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5367    0.3223    2.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6541    2.1781    1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1994    2.1417    0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1111    2.0392    2.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4661   -1.5884    1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342   -0.7786   -0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0081    0.8977    0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3520    0.4932   -1.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932    1.0562   -3.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2379   -1.3197   -3.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8344   -1.6660   -2.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6819   -2.7717   -4.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0599   -2.6410   -5.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4626   -2.0555   -6.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0458   -0.3960   -5.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7536    1.0970   -5.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586    0.1929   -6.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9387   -0.7700   -4.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6707    0.0929   -5.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916    1.9789   -4.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2442    1.6094   -3.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7660    2.6885   -1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6517    3.1493   -2.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2663    4.2622   -1.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4687    0.9794   -1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7393   -0.5570   -1.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9429    1.4012    0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451   -0.1665    0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2840   -2.2155    0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123   -2.3692   -0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3688   -2.0773   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1889    1.4791    3.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6535    0.6871    4.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4808    1.3393    2.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4102   -2.4870    2.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370   -1.7120    3.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4066    0.0068    1.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 28  1  0
 28 27  1  0
 27 24  1  0
 17 24  1  0
 31 13  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 13 11  1  0
 31 33  1  6
 17 18  1  0
 24 23  1  0
 23 22  1  0
 22 19  1  0
 19 18  1  0
 31  8  1  0
 17 58  1  6
  8  5  1  0
 24 25  1  1
  5  3  1  1
 11 12  1  6
 13 14  1  0
 31 32  1  0
 11 29  1  0
 29 30  1  1
 16 15  2  0
 19 20  1  6
 15 14  1  0
 19 21  1  0
 16 29  1  0
 25 26  1  0
  3  4  2  0
 34 35  2  0
 36 34  1  0
  3  2  1  0
  2  1  1  0
 34 33  1  0
  5  6  1  0
 16 17  1  0
  5  7  1  0
 33 84  1  0
 33 85  1  0
  8 46  1  1
 36 86  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 13 54  1  6
 15 57  1  0
 14 55  1  0
 14 56  1  0
 28 76  1  0
 28 77  1  0
 27 74  1  0
 27 75  1  0
 23 69  1  0
 23 70  1  0
 22 67  1  0
 22 68  1  0
 18 59  1  0
 18 60  1  0
 25 71  1  0
 25 72  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 32 81  1  0
 32 82  1  0
 32 83  1  0
 30 78  1  0
 30 79  1  0
 30 80  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 21 66  1  0
 26 73  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  6 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  7 45  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.071  -4.878   4.909  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.937  -4.307   4.254  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.401  -3.232   4.894  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.840  -2.773   5.943  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.173  -2.653   4.154  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.181  -3.482   2.907  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.977  -2.905   5.167  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.407  -1.083   3.909  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.904  -0.251   3.862  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.642  -0.308   2.532  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.795   0.140   1.314  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.677   1.698   1.395  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.639  -0.532   1.355  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.481  -0.027   0.159  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.727   0.221  -1.115  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.608   0.121  -1.279  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.200   0.396  -2.668  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.252  -0.906  -3.502  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.860  -0.739  -4.909  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.026  -2.131  -5.551  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.932   0.089  -5.817  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.247  -0.084  -4.783  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.215   1.238  -4.019  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.549   1.166  -2.616  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.282   2.633  -2.167  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.500   3.361  -2.053  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.505   0.455  -1.628  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.934   0.385  -0.208  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.522  -0.271  -0.099  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.746  -1.810  -0.204  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.412  -0.581   2.754  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.952   0.808   3.210  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.673  -1.515   2.687  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.906  -1.070   1.929  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.296  -1.518   0.864  0.00  0.00           O+0
HETATM   36  O   UNK     0      -4.633  -0.140   2.573  0.00  0.00           O+0
HETATM   37  H   UNK     0      -3.412  -5.729   4.312  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.796  -5.241   5.904  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.885  -4.149   4.970  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.352  -4.534   3.174  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.608  -3.492   2.155  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.100  -3.143   2.433  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.862  -2.287   6.066  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.988  -3.950   5.501  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.959  -2.701   4.729  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.880  -0.750   4.847  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.591  -0.545   4.661  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.689   0.796   4.100  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.028  -1.317   2.413  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.537   0.322   2.612  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.654   2.178   1.507  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.199   2.142   0.519  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.111   2.039   2.256  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.466  -1.588   1.137  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.234  -0.779  -0.087  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.008   0.898   0.408  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.352   0.493  -1.965  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.493   1.056  -3.192  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.238  -1.320  -3.590  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.834  -1.666  -2.976  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.682  -2.772  -4.951  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.060  -2.641  -5.644  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.463  -2.055  -6.553  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.046  -0.396  -5.923  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.754   1.097  -5.434  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.359   0.193  -6.822  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.939  -0.770  -4.279  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.671   0.093  -5.779  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.692   1.979  -4.637  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.244   1.609  -3.928  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.766   2.688  -1.207  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.652   3.149  -2.901  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.266   4.262  -1.773  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.469   0.979  -1.588  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.739  -0.557  -1.976  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.943   1.401   0.189  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.645  -0.167   0.422  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.284  -2.216   0.654  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.812  -2.369  -0.317  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.369  -2.077  -1.061  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.189   1.479   3.599  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.654   0.687   4.046  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.481   1.339   2.416  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.410  -2.487   2.263  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.037  -1.712   3.702  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.407   0.007   1.990  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    3    1                                                       
CONECT    3    5    4    2                                                  
CONECT    4    3                                                            
CONECT    5    8    3    6    7                                             
CONECT    6    5   40   41   42                                             
CONECT    7    5   43   44   45                                             
CONECT    8    9   31    5   46                                             
CONECT    9    8   10   47   48                                             
CONECT   10    9   11   49   50                                             
CONECT   11   10   13   12   29                                             
CONECT   12   11   51   52   53                                             
CONECT   13   31   11   14   54                                             
CONECT   14   13   15   55   56                                             
CONECT   15   16   14   57                                                  
CONECT   16   15   29   17                                                  
CONECT   17   24   18   58   16                                             
CONECT   18   17   19   59   60                                             
CONECT   19   22   18   20   21                                             
CONECT   20   19   61   62   63                                             
CONECT   21   19   64   65   66                                             
CONECT   22   23   19   67   68                                             
CONECT   23   24   22   69   70                                             
CONECT   24   27   17   23   25                                             
CONECT   25   24   26   71   72                                             
CONECT   26   25   73                                                       
CONECT   27   28   24   74   75                                             
CONECT   28   29   27   76   77                                             
CONECT   29   28   11   30   16                                             
CONECT   30   29   78   79   80                                             
CONECT   31   13   33    8   32                                             
CONECT   32   31   81   82   83                                             
CONECT   33   31   34   84   85                                             
CONECT   34   35   36   33                                                  
CONECT   35   34                                                            
CONECT   36   34   86                                                       
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    6                                                            
CONECT   41    6                                                            
CONECT   42    6                                                            
CONECT   43    7                                                            
CONECT   44    7                                                            
CONECT   45    7                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   14                                                            
CONECT   57   15                                                            
CONECT   58   17                                                            
CONECT   59   18                                                            
CONECT   60   18                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   21                                                            
CONECT   66   21                                                            
CONECT   67   22                                                            
CONECT   68   22                                                            
CONECT   69   23                                                            
CONECT   70   23                                                            
CONECT   71   25                                                            
CONECT   72   25                                                            
CONECT   73   26                                                            
CONECT   74   27                                                            
CONECT   75   27                                                            
CONECT   76   28                                                            
CONECT   77   28                                                            
CONECT   78   30                                                            
CONECT   79   30                                                            
CONECT   80   30                                                            
CONECT   81   32                                                            
CONECT   82   32                                                            
CONECT   83   32                                                            
CONECT   84   33                                                            
CONECT   85   33                                                            
CONECT   86   36                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  178    0
END

RDKit          3D

86 89  0  0  0  0  0  0  0  0999 V2000
   -3.0706   -4.8784    4.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9366   -4.3067    4.2542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4005   -3.2320    4.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403   -2.7735    5.9426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1734   -2.6529    4.1541 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1809   -3.4823    2.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9765   -2.9049    5.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4070   -1.0830    3.9090 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9041   -0.2509    3.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6416   -0.3084    2.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947    0.1400    1.3137 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6773    1.6985    1.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6386   -0.5317    1.3549 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4814   -0.0273    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7266    0.2209   -1.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6076    0.1211   -1.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002    0.3960   -2.6683 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2519   -0.9057   -3.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8601   -0.7393   -4.9092 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0255   -2.1313   -5.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9317    0.0887   -5.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2465   -0.0836   -4.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    1.2381   -4.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5492    1.1658   -2.6165 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2821    2.6327   -2.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5002    3.3609   -2.0527 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5054    0.4550   -1.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    0.3851   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5217   -0.2705   -0.0988 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7461   -1.8099   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119   -0.5810    2.7538 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9519    0.8079    3.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6728   -1.5150    2.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9059   -1.0697    1.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2959   -1.5181    0.8636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6326   -0.1403    2.5731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4120   -5.7289    4.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7963   -5.2408    5.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8846   -4.1493    4.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518   -4.5336    3.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076   -3.4923    2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1004   -3.1433    2.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8619   -2.2874    6.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881   -3.9504    5.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594   -2.7015    4.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8803   -0.7500    4.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5906   -0.5450    4.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886    0.7955    4.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0284   -1.3171    2.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5367    0.3223    2.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6541    2.1781    1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1994    2.1417    0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1111    2.0392    2.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4661   -1.5884    1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342   -0.7786   -0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0081    0.8977    0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3520    0.4932   -1.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932    1.0562   -3.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2379   -1.3197   -3.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8344   -1.6660   -2.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6819   -2.7717   -4.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0599   -2.6410   -5.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4626   -2.0555   -6.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0458   -0.3960   -5.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7536    1.0970   -5.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586    0.1929   -6.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9387   -0.7700   -4.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6707    0.0929   -5.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916    1.9789   -4.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2442    1.6094   -3.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7660    2.6885   -1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6517    3.1493   -2.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2663    4.2622   -1.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4687    0.9794   -1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7393   -0.5570   -1.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9429    1.4012    0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451   -0.1665    0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2840   -2.2155    0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123   -2.3692   -0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3688   -2.0773   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1889    1.4791    3.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6535    0.6871    4.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4808    1.3393    2.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4102   -2.4870    2.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370   -1.7120    3.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4066    0.0068    1.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 28  1  0
 28 27  1  0
 27 24  1  0
 17 24  1  0
 31 13  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 13 11  1  0
 31 33  1  6
 17 18  1  0
 24 23  1  0
 23 22  1  0
 22 19  1  0
 19 18  1  0
 31  8  1  0
 17 58  1  6
  8  5  1  0
 24 25  1  1
  5  3  1  1
 11 12  1  6
 13 14  1  0
 31 32  1  0
 11 29  1  0
 29 30  1  1
 16 15  2  0
 19 20  1  6
 15 14  1  0
 19 21  1  0
 16 29  1  0
 25 26  1  0
  3  4  2  0
 34 35  2  0
 36 34  1  0
  3  2  1  0
  2  1  1  0
 34 33  1  0
  5  6  1  0
 16 17  1  0
  5  7  1  0
 33 84  1  0
 33 85  1  0
  8 46  1  1
 36 86  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 13 54  1  6
 15 57  1  0
 14 55  1  0
 14 56  1  0
 28 76  1  0
 28 77  1  0
 27 74  1  0
 27 75  1  0
 23 69  1  0
 23 70  1  0
 22 67  1  0
 22 68  1  0
 18 59  1  0
 18 60  1  0
 25 71  1  0
 25 72  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 32 81  1  0
 32 82  1  0
 32 83  1  0
 30 78  1  0
 30 79  1  0
 30 80  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 21 66  1  0
 26 73  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  6 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  7 45  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₅₀O₅

Average Mass

502.7360 Da

Monoisotopic Mass

502.36582 Da

IUPAC Name

2-[(1R,2S,4aR,4bS,6aS,10aS,12aR)-6a-(hydroxymethyl)-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1,4a,4b,9,9-pentamethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydrochrysen-1-yl]acetic acid

Traditional Name

[(1R,2S,4aR,4bS,6aS,10aS,12aR)-6a-(hydroxymethyl)-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1,4a,4b,9,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]acetic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])[C@@]1(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])=C1[C@]3([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])O[H])C([H])([H])C([H])([H])[C@@]21C([H])([H])[H])C(C(=O)OC([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C31H50O5/c1-26(2)13-15-31(19-32)16-14-29(6)20(21(31)17-26)9-10-23-28(5,18-24(33)34)22(11-12-30(23,29)7)27(3,4)25(35)36-8/h9,21-23,32H,10-19H2,1-8H3,(H,33,34)/t21-,22+,23+,28-,29+,30+,31+/m0/s1

InChI Key

QJNRMJMAICGBMV-JKRJGXLKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Microtropis japonica	JEOL database	Chen, I. -H., et al, J. Nat. Prod. 72, 1231 (2009)

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	6.35	ALOGPS
logP	5.83	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	4.58	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	142.12 m³·mol⁻¹	ChemAxon
Polarizability	58.39 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Chen, I. -H., et al. (2009). Chen, I. -H., et al, J. Nat. Prod. 72, 1231 (2009). J. Nat. Prod..

Showing NP-Card for 28-hydroxy-2,3-seco-olean-12-ene-2,3-dioic acid 3-methyl ester (NP0034576)

MOL for NP0034576 (28-hydroxy-2,3-seco-olean-12-ene-2,3-dioic acid 3-methyl ester)

3D MOL for NP0034576 (28-hydroxy-2,3-seco-olean-12-ene-2,3-dioic acid 3-methyl ester)

3D SDF for NP0034576 (28-hydroxy-2,3-seco-olean-12-ene-2,3-dioic acid 3-methyl ester)

3D-SDF for NP0034576 (28-hydroxy-2,3-seco-olean-12-ene-2,3-dioic acid 3-methyl ester)

PDB for NP0034576 (28-hydroxy-2,3-seco-olean-12-ene-2,3-dioic acid 3-methyl ester)

3D PDB for NP0034576 (28-hydroxy-2,3-seco-olean-12-ene-2,3-dioic acid 3-methyl ester)

SMILES for NP0034576 (28-hydroxy-2,3-seco-olean-12-ene-2,3-dioic acid 3-methyl ester)

INCHI for NP0034576 (28-hydroxy-2,3-seco-olean-12-ene-2,3-dioic acid 3-methyl ester)

Structure for NP0034576 (28-hydroxy-2,3-seco-olean-12-ene-2,3-dioic acid 3-methyl ester)

3D Structure for NP0034576 (28-hydroxy-2,3-seco-olean-12-ene-2,3-dioic acid 3-methyl ester)