NP-MRD: Showing NP-Card for Cryptoporic acid R (NP0043858)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-06-22 17:26:09 UTC

Updated at

2021-06-22 17:26:09 UTC

NP-MRD ID

NP0043858

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cryptoporic acid R

Description

Cryptoporic acid R, also known as cryptopate R, belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Cryptoporic acid R is found in Cryptoporus volvatus. It was first documented in 2015 (Wang, et al.). Based on a literature review very few articles have been published on Cryptoporic acid R.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652306222119262D          

 37 38  0  0  1  0            999 V2000
    0.9583    0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501    0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2696    0.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7613    1.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    2.0163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6140    2.1110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7944    2.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2861    2.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7779    3.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5974    3.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9253    2.6788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6933    2.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6044    2.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5385    1.3881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1222    1.4485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3027    1.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0251    2.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8447    2.3949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3364    1.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0086    0.9754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1560    1.8271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1725    3.1520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9921    3.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3199    4.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8282    4.6661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1394    4.0983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4673    4.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6146    5.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4342    5.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808    3.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0086    4.5715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1388    3.7198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6305    4.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501    4.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9418    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7613    4.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  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
  5 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  1  0  0  0
 13 14  1  0  0  0  0
  6 15  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  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
 36 37  1  0  0  0  0
M  END

NP0043858
     RDKit          3D

 85 86  0  0  0  0  0  0  0  0999 V2000
   -0.8263    2.2014    1.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070    1.3342    0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7032    1.7962   -1.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0625    1.1940   -1.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6840    0.7601   -0.1457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0083   -0.4678    0.3228 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1690   -1.6654   -0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251   -0.8538    1.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6637    0.0208    2.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7170    0.1610    1.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1658    0.7929   -0.1792 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8058    0.2269   -1.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5641    2.2763   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0787    2.8387    1.0741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5076   -0.1015    0.5011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6526   -0.9459   -0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138   -0.8477   -0.2737 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2912   -1.0308    0.9446 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5682   -2.5771    1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3214   -3.3228    0.1114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0825   -3.0487    2.2376 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6237   -0.4672    1.2190 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8286    1.0042    1.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6662    1.5265   -0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5866    1.5530   -0.8799 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695    2.0341   -1.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7025    2.5479   -2.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8030    3.7581   -2.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3726    4.8237   -1.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982    6.0412   -1.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7202   -1.1824    0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3779   -0.5705   -0.4245 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0772   -2.4897    0.7108 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1422   -3.0809   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3528   -4.4892    0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1529   -5.3753    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4572   -6.7943    0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5582    1.8109    2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7033    3.2483    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8805    2.9025   -1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9518    1.5552   -1.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7195    1.9132   -2.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    0.3536   -2.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3873    1.5752    0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7218   -1.5997   -1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2778   -1.7993   -0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8821   -2.5582    0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9280   -1.9042    1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7556   -0.8190    2.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1597   -0.5224    2.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3310    0.9804    2.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5456    0.7536    1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1553   -0.8535    0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1070    0.0474   -2.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5871    0.9067   -1.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3611   -0.6974   -1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6772    2.3115   -0.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2306    2.8310   -0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7204    3.4594    1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545   -0.2278    1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8650   -0.7570   -1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519   -2.0383   -0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185   -0.9776    1.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195   -3.8073    2.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8650   -0.6999    2.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8567    1.2534    1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438    1.5143    1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7315    2.9201   -2.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3957    1.7962   -3.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8456    4.2172   -3.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7742    3.5581   -2.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038    5.1041   -1.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4213    4.4476   -0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1008    6.9681   -1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6709    5.9176   -0.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    6.1035   -2.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0632   -2.4803    0.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724   -3.0233   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2062   -4.9482   -0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6860   -4.5369    1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409   -5.4593   -0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107   -5.0293    0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4740   -7.0658    0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933   -7.4554    0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4198   -6.7694    1.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
  6 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 22 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 15  2  1  0
 11  5  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  1
  7 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 12 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  0
 13 58  1  0
 14 59  1  0
 15 60  1  1
 16 61  1  0
 16 62  1  0
 18 63  1  1
 21 64  1  0
 22 65  1  1
 23 66  1  0
 23 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 34 77  1  0
 34 78  1  0
 35 79  1  0
 35 80  1  0
 36 81  1  0
 36 82  1  0
 37 83  1  0
 37 84  1  0
 37 85  1  0
M  END


  Mrv1652306222119262D          

 37 38  0  0  1  0            999 V2000
    0.9583    0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501    0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2696    0.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7613    1.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    2.0163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6140    2.1110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7944    2.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2861    2.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7779    3.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5974    3.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9253    2.6788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6933    2.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6044    2.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5385    1.3881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1222    1.4485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3027    1.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0251    2.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8447    2.3949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3364    1.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0086    0.9754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1560    1.8271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1725    3.1520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9921    3.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3199    4.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8282    4.6661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1394    4.0983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4673    4.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6146    5.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4342    5.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808    3.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0086    4.5715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1388    3.7198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6305    4.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501    4.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9418    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7613    4.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  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
  5 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  1  0  0  0
 13 14  1  0  0  0  0
  6 15  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  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
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043858

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCOC(=O)C[C@@H]([C@@H](OC[C@H]1C(=C)CC[C@H]2[C@](C)(CO)CCC[C@]12C)C(O)=O)C(=O)OCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O8/c1-6-8-15-35-24(31)17-21(27(34)36-16-9-7-2)25(26(32)33)37-18-22-20(3)11-12-23-28(4,19-30)13-10-14-29(22,23)5/h21-23,25,30H,3,6-19H2,1-2,4-5H3,(H,32,33)/t21-,22-,23-,25+,28-,29+/m0/s1

> <INCHI_KEY>
SXVSSYHDQPCPKI-KXZOCZCFSA-N

> <FORMULA>
C29H48O8

> <MOLECULAR_WEIGHT>
524.695

> <EXACT_MASS>
524.334918506

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
59.950277997624326

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-2-{[(1S,4aR,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]methoxy}-5-butoxy-3-(butyl carboxy)-5-oxopentanoic acid

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
4.795832748666668

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.59233662010812

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.030656313680805

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2270768821610725

> <JCHEM_POLAR_SURFACE_AREA>
119.36

> <JCHEM_REFRACTIVITY>
139.59430000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-2-{[(1S,4aR,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]methoxy}-5-butoxy-3-(butyl carboxy)-5-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

NP0043858
     RDKit          3D

 85 86  0  0  0  0  0  0  0  0999 V2000
   -0.8263    2.2014    1.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070    1.3342    0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7032    1.7962   -1.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0625    1.1940   -1.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6840    0.7601   -0.1457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0083   -0.4678    0.3228 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1690   -1.6654   -0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251   -0.8538    1.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6637    0.0208    2.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7170    0.1610    1.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1658    0.7929   -0.1792 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8058    0.2269   -1.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5641    2.2763   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0787    2.8387    1.0741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5076   -0.1015    0.5011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6526   -0.9459   -0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138   -0.8477   -0.2737 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2912   -1.0308    0.9446 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5682   -2.5771    1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3214   -3.3228    0.1114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0825   -3.0487    2.2376 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6237   -0.4672    1.2190 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8286    1.0042    1.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6662    1.5265   -0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5866    1.5530   -0.8799 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695    2.0341   -1.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7025    2.5479   -2.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8030    3.7581   -2.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3726    4.8237   -1.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982    6.0412   -1.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7202   -1.1824    0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3779   -0.5705   -0.4245 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0772   -2.4897    0.7108 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1422   -3.0809   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3528   -4.4892    0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1529   -5.3753    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4572   -6.7943    0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5582    1.8109    2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7033    3.2483    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8805    2.9025   -1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9518    1.5552   -1.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7195    1.9132   -2.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    0.3536   -2.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3873    1.5752    0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7218   -1.5997   -1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2778   -1.7993   -0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8821   -2.5582    0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9280   -1.9042    1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7556   -0.8190    2.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1597   -0.5224    2.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3310    0.9804    2.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5456    0.7536    1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1553   -0.8535    0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1070    0.0474   -2.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5871    0.9067   -1.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3611   -0.6974   -1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6772    2.3115   -0.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2306    2.8310   -0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7204    3.4594    1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545   -0.2278    1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8650   -0.7570   -1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519   -2.0383   -0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185   -0.9776    1.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195   -3.8073    2.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8650   -0.6999    2.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8567    1.2534    1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438    1.5143    1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7315    2.9201   -2.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3957    1.7962   -3.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8456    4.2172   -3.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7742    3.5581   -2.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038    5.1041   -1.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4213    4.4476   -0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1008    6.9681   -1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6709    5.9176   -0.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    6.1035   -2.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0632   -2.4803    0.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724   -3.0233   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2062   -4.9482   -0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6860   -4.5369    1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409   -5.4593   -0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107   -5.0293    0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4740   -7.0658    0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933   -7.4554    0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4198   -6.7694    1.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
  6 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 22 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 15  2  1  0
 11  5  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  1
  7 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 12 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  0
 13 58  1  0
 14 59  1  0
 15 60  1  1
 16 61  1  0
 16 62  1  0
 18 63  1  1
 21 64  1  0
 22 65  1  1
 23 66  1  0
 23 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 34 77  1  0
 34 78  1  0
 35 79  1  0
 35 80  1  0
 36 81  1  0
 36 82  1  0
 37 83  1  0
 37 84  1  0
 37 85  1  0
M  END

HEADER    PROTEIN                                 22-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-21         0                                  
HETATM    1  C   UNK     0       1.789   0.054   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.707   1.291   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.237   1.114   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.155   2.351   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.543   3.764   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.013   3.940   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.483   4.117   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.401   5.354   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.319   6.590   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.849   6.414   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.460   5.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.894   5.563   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.728   4.126   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.605   2.591   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.095   2.704   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.565   2.881   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.047   4.294   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.577   4.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.495   3.234   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.883   1.821   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -4.025   3.411   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.189   5.884   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.719   6.060   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.330   7.473   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.413   8.710   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -5.860   7.650   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -6.472   9.063   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.614  10.653   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -10.144  10.830   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.271   7.120   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.883   8.533   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.259   6.944   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.177   8.180   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.707   8.003   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.625   9.240   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.155   9.063   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7    8   15                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    5   12   13                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13                                                            
CONECT   15    6    2   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   18   23   31                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   22   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   76    0
END

COMPND    NP0043858
HETATM    1  C1  UNL     1      -0.826   2.201   1.117  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.307   1.334   0.233  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.703   1.796  -1.143  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.062   1.194  -1.475  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.684   0.760  -0.146  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.008  -0.468   0.323  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.169  -1.665  -0.561  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.525  -0.854   1.689  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.664   0.021   2.154  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.717   0.161   1.073  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.166   0.793  -0.179  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.806   0.227  -1.401  1.00  0.00           C  
HETATM   13  C13 UNL     1      -5.564   2.276  -0.110  1.00  0.00           C  
HETATM   14  O1  UNL     1      -5.079   2.839   1.074  1.00  0.00           O  
HETATM   15  C14 UNL     1      -1.508  -0.101   0.501  1.00  0.00           C  
HETATM   16  C15 UNL     1      -0.653  -0.946  -0.345  1.00  0.00           C  
HETATM   17  O2  UNL     1       0.714  -0.848  -0.274  1.00  0.00           O  
HETATM   18  C16 UNL     1       1.291  -1.031   0.945  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.568  -2.577   1.060  1.00  0.00           C  
HETATM   20  O3  UNL     1       1.321  -3.323   0.111  1.00  0.00           O  
HETATM   21  O4  UNL     1       2.082  -3.049   2.238  1.00  0.00           O  
HETATM   22  C18 UNL     1       2.624  -0.467   1.219  1.00  0.00           C  
HETATM   23  C19 UNL     1       2.829   1.004   1.062  1.00  0.00           C  
HETATM   24  C20 UNL     1       2.666   1.527  -0.298  1.00  0.00           C  
HETATM   25  O5  UNL     1       1.587   1.553  -0.880  1.00  0.00           O  
HETATM   26  O6  UNL     1       3.770   2.034  -1.021  1.00  0.00           O  
HETATM   27  C21 UNL     1       3.702   2.548  -2.313  1.00  0.00           C  
HETATM   28  C22 UNL     1       2.803   3.758  -2.328  1.00  0.00           C  
HETATM   29  C23 UNL     1       3.373   4.824  -1.384  1.00  0.00           C  
HETATM   30  C24 UNL     1       2.498   6.041  -1.393  1.00  0.00           C  
HETATM   31  C25 UNL     1       3.720  -1.182   0.478  1.00  0.00           C  
HETATM   32  O7  UNL     1       4.378  -0.571  -0.424  1.00  0.00           O  
HETATM   33  O8  UNL     1       4.077  -2.490   0.711  1.00  0.00           O  
HETATM   34  C26 UNL     1       5.142  -3.081  -0.049  1.00  0.00           C  
HETATM   35  C27 UNL     1       5.353  -4.489   0.411  1.00  0.00           C  
HETATM   36  C28 UNL     1       4.153  -5.375   0.233  1.00  0.00           C  
HETATM   37  C29 UNL     1       4.457  -6.794   0.711  1.00  0.00           C  
HETATM   38  H1  UNL     1      -0.558   1.811   2.091  1.00  0.00           H  
HETATM   39  H2  UNL     1      -0.703   3.248   0.895  1.00  0.00           H  
HETATM   40  H3  UNL     1      -1.881   2.902  -1.086  1.00  0.00           H  
HETATM   41  H4  UNL     1      -0.952   1.555  -1.905  1.00  0.00           H  
HETATM   42  H5  UNL     1      -3.720   1.913  -2.001  1.00  0.00           H  
HETATM   43  H6  UNL     1      -2.888   0.354  -2.154  1.00  0.00           H  
HETATM   44  H7  UNL     1      -3.387   1.575   0.572  1.00  0.00           H  
HETATM   45  H8  UNL     1      -2.722  -1.600  -1.541  1.00  0.00           H  
HETATM   46  H9  UNL     1      -4.278  -1.799  -0.712  1.00  0.00           H  
HETATM   47  H10 UNL     1      -2.882  -2.558   0.035  1.00  0.00           H  
HETATM   48  H11 UNL     1      -3.928  -1.904   1.716  1.00  0.00           H  
HETATM   49  H12 UNL     1      -2.756  -0.819   2.467  1.00  0.00           H  
HETATM   50  H13 UNL     1      -5.160  -0.522   2.989  1.00  0.00           H  
HETATM   51  H14 UNL     1      -4.331   0.980   2.555  1.00  0.00           H  
HETATM   52  H15 UNL     1      -6.546   0.754   1.526  1.00  0.00           H  
HETATM   53  H16 UNL     1      -6.155  -0.854   0.886  1.00  0.00           H  
HETATM   54  H17 UNL     1      -5.107   0.047  -2.235  1.00  0.00           H  
HETATM   55  H18 UNL     1      -6.587   0.907  -1.803  1.00  0.00           H  
HETATM   56  H19 UNL     1      -6.361  -0.697  -1.105  1.00  0.00           H  
HETATM   57  H20 UNL     1      -6.677   2.312  -0.063  1.00  0.00           H  
HETATM   58  H21 UNL     1      -5.231   2.831  -0.995  1.00  0.00           H  
HETATM   59  H22 UNL     1      -5.720   3.459   1.495  1.00  0.00           H  
HETATM   60  H23 UNL     1      -1.255  -0.228   1.598  1.00  0.00           H  
HETATM   61  H24 UNL     1      -0.865  -0.757  -1.464  1.00  0.00           H  
HETATM   62  H25 UNL     1      -0.952  -2.038  -0.283  1.00  0.00           H  
HETATM   63  H26 UNL     1       0.518  -0.978   1.735  1.00  0.00           H  
HETATM   64  H27 UNL     1       1.620  -3.807   2.726  1.00  0.00           H  
HETATM   65  H28 UNL     1       2.865  -0.700   2.307  1.00  0.00           H  
HETATM   66  H29 UNL     1       3.857   1.253   1.445  1.00  0.00           H  
HETATM   67  H30 UNL     1       2.144   1.514   1.792  1.00  0.00           H  
HETATM   68  H31 UNL     1       4.731   2.920  -2.556  1.00  0.00           H  
HETATM   69  H32 UNL     1       3.396   1.796  -3.074  1.00  0.00           H  
HETATM   70  H33 UNL     1       2.846   4.217  -3.358  1.00  0.00           H  
HETATM   71  H34 UNL     1       1.774   3.558  -2.035  1.00  0.00           H  
HETATM   72  H35 UNL     1       4.404   5.104  -1.687  1.00  0.00           H  
HETATM   73  H36 UNL     1       3.421   4.448  -0.344  1.00  0.00           H  
HETATM   74  H37 UNL     1       3.101   6.968  -1.200  1.00  0.00           H  
HETATM   75  H38 UNL     1       1.671   5.918  -0.647  1.00  0.00           H  
HETATM   76  H39 UNL     1       2.018   6.104  -2.403  1.00  0.00           H  
HETATM   77  H40 UNL     1       6.063  -2.480   0.158  1.00  0.00           H  
HETATM   78  H41 UNL     1       4.872  -3.023  -1.119  1.00  0.00           H  
HETATM   79  H42 UNL     1       6.206  -4.948  -0.170  1.00  0.00           H  
HETATM   80  H43 UNL     1       5.686  -4.537   1.472  1.00  0.00           H  
HETATM   81  H44 UNL     1       3.841  -5.459  -0.814  1.00  0.00           H  
HETATM   82  H45 UNL     1       3.311  -5.029   0.849  1.00  0.00           H  
HETATM   83  H46 UNL     1       5.474  -7.066   0.378  1.00  0.00           H  
HETATM   84  H47 UNL     1       3.693  -7.455   0.283  1.00  0.00           H  
HETATM   85  H48 UNL     1       4.420  -6.769   1.833  1.00  0.00           H  
CONECT    1    2    2   38   39
CONECT    2    3   15
CONECT    3    4   40   41
CONECT    4    5   42   43
CONECT    5    6   11   44
CONECT    6    7    8   15
CONECT    7   45   46   47
CONECT    8    9   48   49
CONECT    9   10   50   51
CONECT   10   11   52   53
CONECT   11   12   13
CONECT   12   54   55   56
CONECT   13   14   57   58
CONECT   14   59
CONECT   15   16   60
CONECT   16   17   61   62
CONECT   17   18
CONECT   18   19   22   63
CONECT   19   20   20   21
CONECT   21   64
CONECT   22   23   31   65
CONECT   23   24   66   67
CONECT   24   25   25   26
CONECT   26   27
CONECT   27   28   68   69
CONECT   28   29   70   71
CONECT   29   30   72   73
CONECT   30   74   75   76
CONECT   31   32   32   33
CONECT   33   34
CONECT   34   35   77   78
CONECT   35   36   79   80
CONECT   36   37   81   82
CONECT   37   83   84   85
END

NP0043858
     RDKit          3D

85 86  0  0  0  0  0  0  0  0999 V2000
   -0.8263    2.2014    1.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070    1.3342    0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7032    1.7962   -1.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0625    1.1940   -1.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6840    0.7601   -0.1457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0083   -0.4678    0.3228 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1690   -1.6654   -0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251   -0.8538    1.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6637    0.0208    2.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7170    0.1610    1.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1658    0.7929   -0.1792 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8058    0.2269   -1.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5641    2.2763   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0787    2.8387    1.0741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5076   -0.1015    0.5011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6526   -0.9459   -0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138   -0.8477   -0.2737 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2912   -1.0308    0.9446 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5682   -2.5771    1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3214   -3.3228    0.1114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0825   -3.0487    2.2376 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6237   -0.4672    1.2190 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8286    1.0042    1.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6662    1.5265   -0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5866    1.5530   -0.8799 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695    2.0341   -1.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7025    2.5479   -2.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8030    3.7581   -2.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3726    4.8237   -1.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982    6.0412   -1.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7202   -1.1824    0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3779   -0.5705   -0.4245 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0772   -2.4897    0.7108 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1422   -3.0809   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3528   -4.4892    0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1529   -5.3753    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4572   -6.7943    0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5582    1.8109    2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7033    3.2483    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8805    2.9025   -1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9518    1.5552   -1.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7195    1.9132   -2.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    0.3536   -2.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3873    1.5752    0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7218   -1.5997   -1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2778   -1.7993   -0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8821   -2.5582    0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9280   -1.9042    1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7556   -0.8190    2.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1597   -0.5224    2.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3310    0.9804    2.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5456    0.7536    1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1553   -0.8535    0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1070    0.0474   -2.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5871    0.9067   -1.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3611   -0.6974   -1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6772    2.3115   -0.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2306    2.8310   -0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7204    3.4594    1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545   -0.2278    1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8650   -0.7570   -1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519   -2.0383   -0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185   -0.9776    1.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195   -3.8073    2.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8650   -0.6999    2.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8567    1.2534    1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438    1.5143    1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7315    2.9201   -2.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3957    1.7962   -3.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8456    4.2172   -3.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7742    3.5581   -2.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038    5.1041   -1.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4213    4.4476   -0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1008    6.9681   -1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6709    5.9176   -0.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    6.1035   -2.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0632   -2.4803    0.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724   -3.0233   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2062   -4.9482   -0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6860   -4.5369    1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409   -5.4593   -0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107   -5.0293    0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4740   -7.0658    0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933   -7.4554    0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4198   -6.7694    1.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
  6 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 22 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 15  2  1  0
 11  5  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  1
  7 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 12 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  0
 13 58  1  0
 14 59  1  0
 15 60  1  1
 16 61  1  0
 16 62  1  0
 18 63  1  1
 21 64  1  0
 22 65  1  1
 23 66  1  0
 23 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 34 77  1  0
 34 78  1  0
 35 79  1  0
 35 80  1  0
 36 81  1  0
 36 82  1  0
 37 83  1  0
 37 84  1  0
 37 85  1  0
M  END

View in JSmol

Synonyms

Value	Source
Cryptopate R	Generator
Cryptopic acid R	Generator
(2R,3S)-2-{[(1S,4ar,5R,8as)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]methoxy}-5-butoxy-3-(butoxycarbonyl)-5-oxopentanoate	Generator

Chemical Formula

C₂₉H₄₈O₈

Average Mass

524.6950 Da

Monoisotopic Mass

524.33492 Da

IUPAC Name

(2R,3S)-2-{[(1S,4aR,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]methoxy}-5-butoxy-3-(butyl carboxy)-5-oxopentanoic acid

Traditional Name

(2R,3S)-2-{[(1S,4aR,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]methoxy}-5-butoxy-3-(butyl carboxy)-5-oxopentanoic acid

CAS Registry Number

Not Available

SMILES

CCCCOC(=O)C[C@@H]([C@@H](OC[C@H]1C(=C)CC[C@H]2[C@](C)(CO)CCC[C@]12C)C(O)=O)C(=O)OCCCC

InChI Identifier

InChI=1S/C29H48O8/c1-6-8-15-35-24(31)17-21(27(34)36-16-9-7-2)25(26(32)33)37-18-22-20(3)11-12-23-28(4,19-30)13-10-14-29(22,23)5/h21-23,25,30H,3,6-19H2,1-2,4-5H3,(H,32,33)/t21-,22-,23-,25+,28-,29+/m0/s1

InChI Key

SXVSSYHDQPCPKI-KXZOCZCFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Methanol-d4, 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
Cryptoporus volvatus	Linigton's dataset	Junchi Wang, Guangzhi Li, Li Gao, Li Cao, Na Lv, Liangang Shen, Jianyong Si. Two new cryptoporic ...

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Monosaccharide
Carboxylic acid ester
Ether
Dialkyl ether
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.45	ALOGPS
logP	4.8	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	4.03	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.36 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	139.59 m³·mol⁻¹	ChemAxon
Polarizability	59.95 Å³	ChemAxon
Number of Rings	2	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

78441973

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

132556685

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Junchi Wang, Guangzhi Li, Li Gao, Li Cao, Na Lv, Liangang Shen, Jianyong Si (2015). Junchi Wang, Guangzhi Li, Li Gao, Li Cao, Na Lv, Liangang Shen, Jianyong Si. Two new cryptoporic acid derivatives from the fruiting bodies of Cryptoporus volvatus. Phytochemistry Letters Volume 14, December 2015, Pages 63-66 DOI: 10.1016/j.phytol.2015.09.005. Phytochemistry Letters.

Showing NP-Card for Cryptoporic acid R (NP0043858)

MOL for NP0043858 (Cryptoporic acid R)

3D MOL for NP0043858 (Cryptoporic acid R)

3D SDF for NP0043858 (Cryptoporic acid R)

3D-SDF for NP0043858 (Cryptoporic acid R)

PDB for NP0043858 (Cryptoporic acid R)

3D PDB for NP0043858 (Cryptoporic acid R)

SMILES for NP0043858 (Cryptoporic acid R)

INCHI for NP0043858 (Cryptoporic acid R)

Structure for NP0043858 (Cryptoporic acid R)

3D Structure for NP0043858 (Cryptoporic acid R)