NP-MRD: Showing NP-Card for tauroansocholic acid (NP0038279)

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Record Information

Version

2.0

Created at

2021-06-20 21:00:32 UTC

Updated at

2021-06-30 00:10:59 UTC

NP-MRD ID

NP0038279

Secondary Accession Numbers

None

Natural Product Identification

Common Name

tauroansocholic acid

Provided By

JEOL Database JEOL Logo

Description

tauroansocholic acid is found in Selenaretos thibetanus CUVIER. tauroansocholic acid was first documented in 2009 (Bi, D., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123003D          

 80 83  0  0  0  0            999 V2000
   -0.7815   -3.1840   -3.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415   -2.8140   -2.5545 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6861   -3.9667   -1.5801 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2056   -5.2062   -1.7285 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6329   -4.9585   -1.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5672   -4.8894   -2.0740 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7786   -4.8164    0.0780 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0506   -4.4557    0.6783 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1053   -4.7211    2.1695 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1887   -3.5221    3.1186 S   0  0  2  0  0  6  0  0  0  0  0  0
    2.6023   -2.1851    2.7589 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1304   -3.9548    4.4966 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268   -3.7698    2.4724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9397   -1.4177   -2.1713 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4739   -1.4488   -1.9922 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7821   -0.7824   -0.6587 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4889   -0.9014    0.1618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5007    0.0472    1.3907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3170    1.5439    1.0195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1307    1.7190    0.0454 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2638    0.8415   -1.2027 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3825   -0.6753   -0.8952 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0027   -1.1803   -0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2939    2.5004    2.2898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8722    3.9287    1.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439    2.5959    2.8639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8577    3.4425    4.1358 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8774    3.0221    5.2263 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3573    1.8262    5.8354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4535    2.8180    4.7083 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3447    1.9704    3.4169 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0133    2.0915    2.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893    0.4819    3.7217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5037   -0.3958    2.4780 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7816   -1.7529    2.8724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5475   -2.3757   -4.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2608   -4.0769   -4.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577   -3.3773   -4.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7473   -2.7035   -2.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223   -4.2879   -1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6309   -3.6220   -0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2162   -5.5775   -2.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014   -6.0157   -1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9430   -4.7729    0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8281   -5.0462    0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2418   -3.4037    0.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1387   -4.6516    2.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7170   -5.7125    2.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824   -2.9467    2.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7247   -0.7687   -3.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9724   -0.9158   -2.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8792   -2.4639   -1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6238   -1.2696   -0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0725    0.2590   -0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4422   -1.9359    0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015   -0.0694    1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2042    1.8429    0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0841    2.7535   -0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213    1.5220    0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1366    1.1896   -1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000    1.0196   -1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6952   -1.2016   -1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768   -0.5412    0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9534   -2.1799   -0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1647    3.9635    1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5143    4.2833    1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9403    4.6657    2.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4150    3.0199    2.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1393    1.5991    3.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7015    4.4988    3.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854    3.3614    4.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8733    3.7894    6.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8481    1.6912    6.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621    2.3553    5.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    3.8002    4.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6012    1.6894    3.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1503    0.1166    4.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630    0.3155    4.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5214   -0.3829    2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796   -1.7435    3.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 17  1  0  0  0  0
 30 31  1  0  0  0  0
 24 26  1  0  0  0  0
 24 31  1  0  0  0  0
 24 19  1  0  0  0  0
 31 33  1  0  0  0  0
 17 16  1  0  0  0  0
 16 15  1  0  0  0  0
 15 14  1  0  0  0  0
 14 22  1  0  0  0  0
 33 34  1  0  0  0  0
 14  2  1  0  0  0  0
 34 18  1  0  0  0  0
  2  3  1  0  0  0  0
 19 18  1  0  0  0  0
  3  4  1  0  0  0  0
 19 20  1  0  0  0  0
  4  5  1  0  0  0  0
 18 17  1  0  0  0  0
  5  7  1  0  0  0  0
 22 21  1  0  0  0  0
  7  8  1  0  0  0  0
 21 20  1  0  0  0  0
  8  9  1  0  0  0  0
 24 25  1  6  0  0  0
  9 10  1  0  0  0  0
 27 28  1  0  0  0  0
 10 13  1  6  0  0  0
 10 11  2  0  0  0  0
 19 57  1  6  0  0  0
 10 12  2  0  0  0  0
 27 26  1  0  0  0  0
  5  6  2  0  0  0  0
 31 32  1  6  0  0  0
  2  1  1  0  0  0  0
 28 30  1  0  0  0  0
 28 29  1  0  0  0  0
 34 35  1  0  0  0  0
 22 23  1  1  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  1  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
 34 79  1  6  0  0  0
 18 56  1  1  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 32 76  1  0  0  0  0
 35 80  1  0  0  0  0
 17 55  1  1  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 14 50  1  6  0  0  0
  2 39  1  6  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  7 44  1  0  0  0  0
  8 45  1  0  0  0  0
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  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
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  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 29 73  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
M  END

     RDKit          3D

 80 83  0  0  0  0  0  0  0  0999 V2000
   -0.7815   -3.1840   -3.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415   -2.8140   -2.5545 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6861   -3.9667   -1.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2056   -5.2062   -1.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6329   -4.9585   -1.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5672   -4.8894   -2.0740 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7786   -4.8164    0.0780 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0506   -4.4557    0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1053   -4.7211    2.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887   -3.5221    3.1186 S   0  0  2  0  0  6  0  0  0  0  0  0
    2.6023   -2.1851    2.7589 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1304   -3.9548    4.4966 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268   -3.7698    2.4724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9397   -1.4177   -2.1713 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4739   -1.4488   -1.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7821   -0.7824   -0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4889   -0.9014    0.1618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5007    0.0472    1.3907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3170    1.5439    1.0195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1307    1.7190    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2638    0.8415   -1.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3825   -0.6753   -0.8952 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0027   -1.1803   -0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2939    2.5004    2.2898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8722    3.9287    1.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439    2.5959    2.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    3.4425    4.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8774    3.0221    5.2263 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3573    1.8262    5.8354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4535    2.8180    4.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3447    1.9704    3.4169 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0133    2.0915    2.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893    0.4819    3.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5037   -0.3958    2.4780 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7816   -1.7529    2.8724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5475   -2.3757   -4.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2608   -4.0769   -4.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577   -3.3773   -4.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7473   -2.7035   -2.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223   -4.2879   -1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6309   -3.6220   -0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2162   -5.5775   -2.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014   -6.0157   -1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9430   -4.7729    0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8281   -5.0462    0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2418   -3.4037    0.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1387   -4.6516    2.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7170   -5.7125    2.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824   -2.9467    2.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7247   -0.7687   -3.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9724   -0.9158   -2.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8792   -2.4639   -1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2042    1.8429    0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0841    2.7535   -0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213    1.5220    0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1366    1.1896   -1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000    1.0196   -1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6952   -1.2016   -1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768   -0.5412    0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9534   -2.1799   -0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1647    3.9635    1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5143    4.2833    1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9403    4.6657    2.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4150    3.0199    2.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1393    1.5991    3.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7015    4.4988    3.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854    3.3614    4.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8733    3.7894    6.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8481    1.6912    6.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621    2.3553    5.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    3.8002    4.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6012    1.6894    3.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1503    0.1166    4.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630    0.3155    4.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5214   -0.3829    2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796   -1.7435    3.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 17  1  0
 30 31  1  0
 24 26  1  0
 24 31  1  0
 24 19  1  0
 31 33  1  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 14 22  1  0
 33 34  1  0
 14  2  1  0
 34 18  1  0
  2  3  1  0
 19 18  1  0
  3  4  1  0
 19 20  1  0
  4  5  1  0
 18 17  1  0
  5  7  1  0
 22 21  1  0
  7  8  1  0
 21 20  1  0
  8  9  1  0
 24 25  1  6
  9 10  1  0
 27 28  1  0
 10 13  1  6
 10 11  2  0
 19 57  1  6
 10 12  2  0
 27 26  1  0
  5  6  2  0
 31 32  1  6
  2  1  1  0
 28 30  1  0
 28 29  1  0
 34 35  1  0
 22 23  1  1
 27 70  1  0
 27 71  1  0
 28 72  1  1
 30 74  1  0
 30 75  1  0
 26 68  1  0
 26 69  1  0
 33 77  1  0
 33 78  1  0
 34 79  1  6
 18 56  1  1
 21 60  1  0
 21 61  1  0
 20 58  1  0
 20 59  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
 32 76  1  0
 35 80  1  0
 17 55  1  1
 16 53  1  0
 16 54  1  0
 15 51  1  0
 15 52  1  0
 14 50  1  6
  2 39  1  6
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 13 49  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 29 73  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
M  END


  Mrv1652306202123003D          

 80 83  0  0  0  0            999 V2000
   -0.7815   -3.1840   -3.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415   -2.8140   -2.5545 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6861   -3.9667   -1.5801 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2056   -5.2062   -1.7285 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6329   -4.9585   -1.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5672   -4.8894   -2.0740 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7786   -4.8164    0.0780 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0506   -4.4557    0.6783 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1053   -4.7211    2.1695 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1887   -3.5221    3.1186 S   0  0  2  0  0  6  0  0  0  0  0  0
    2.6023   -2.1851    2.7589 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1304   -3.9548    4.4966 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268   -3.7698    2.4724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9397   -1.4177   -2.1713 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4739   -1.4488   -1.9922 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7821   -0.7824   -0.6587 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4889   -0.9014    0.1618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5007    0.0472    1.3907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3170    1.5439    1.0195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1307    1.7190    0.0454 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2638    0.8415   -1.2027 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3825   -0.6753   -0.8952 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0027   -1.1803   -0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2939    2.5004    2.2898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8722    3.9287    1.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439    2.5959    2.8639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8577    3.4425    4.1358 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8774    3.0221    5.2263 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3573    1.8262    5.8354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4535    2.8180    4.7083 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3447    1.9704    3.4169 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0133    2.0915    2.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893    0.4819    3.7217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5037   -0.3958    2.4780 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7816   -1.7529    2.8724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5475   -2.3757   -4.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2608   -4.0769   -4.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577   -3.3773   -4.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7473   -2.7035   -2.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223   -4.2879   -1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6309   -3.6220   -0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2162   -5.5775   -2.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014   -6.0157   -1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9430   -4.7729    0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8281   -5.0462    0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2418   -3.4037    0.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1387   -4.6516    2.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7170   -5.7125    2.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824   -2.9467    2.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7247   -0.7687   -3.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9724   -0.9158   -2.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8792   -2.4639   -1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6238   -1.2696   -0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0725    0.2590   -0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4422   -1.9359    0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015   -0.0694    1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2042    1.8429    0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0841    2.7535   -0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213    1.5220    0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1366    1.1896   -1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000    1.0196   -1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6952   -1.2016   -1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768   -0.5412    0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9534   -2.1799   -0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1647    3.9635    1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5143    4.2833    1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9403    4.6657    2.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4150    3.0199    2.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1393    1.5991    3.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7015    4.4988    3.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854    3.3614    4.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8733    3.7894    6.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8481    1.6912    6.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621    2.3553    5.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    3.8002    4.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6012    1.6894    3.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1503    0.1166    4.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630    0.3155    4.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5214   -0.3829    2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796   -1.7435    3.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 17  1  0  0  0  0
 30 31  1  0  0  0  0
 24 26  1  0  0  0  0
 24 31  1  0  0  0  0
 24 19  1  0  0  0  0
 31 33  1  0  0  0  0
 17 16  1  0  0  0  0
 16 15  1  0  0  0  0
 15 14  1  0  0  0  0
 14 22  1  0  0  0  0
 33 34  1  0  0  0  0
 14  2  1  0  0  0  0
 34 18  1  0  0  0  0
  2  3  1  0  0  0  0
 19 18  1  0  0  0  0
  3  4  1  0  0  0  0
 19 20  1  0  0  0  0
  4  5  1  0  0  0  0
 18 17  1  0  0  0  0
  5  7  1  0  0  0  0
 22 21  1  0  0  0  0
  7  8  1  0  0  0  0
 21 20  1  0  0  0  0
  8  9  1  0  0  0  0
 24 25  1  6  0  0  0
  9 10  1  0  0  0  0
 27 28  1  0  0  0  0
 10 13  1  6  0  0  0
 10 11  2  0  0  0  0
 19 57  1  6  0  0  0
 10 12  2  0  0  0  0
 27 26  1  0  0  0  0
  5  6  2  0  0  0  0
 31 32  1  6  0  0  0
  2  1  1  0  0  0  0
 28 30  1  0  0  0  0
 28 29  1  0  0  0  0
 34 35  1  0  0  0  0
 22 23  1  1  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  1  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
 34 79  1  6  0  0  0
 18 56  1  1  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 32 76  1  0  0  0  0
 35 80  1  0  0  0  0
 17 55  1  1  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 14 50  1  6  0  0  0
  2 39  1  6  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  7 44  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 13 49  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 29 73  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038279

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]4([H])[C@@]3([H])[C@]([H])(O[H])C([H])([H])[C@]2(O[H])C1([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])[S](=O)(=O)O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H45NO7S/c1-16(4-7-22(30)27-12-13-35(32,33)34)18-5-6-19-23-20(9-10-24(18,19)2)25(3)11-8-17(28)14-26(25,31)15-21(23)29/h16-21,23,28-29,31H,4-15H2,1-3H3,(H,27,30)(H,32,33,34)/t16-,17-,18-,19-,20+,21-,23-,24-,25-,26-/m1/s1

> <INCHI_KEY>
UHIONWYNIJOLRG-GDTKMDROSA-N

> <FORMULA>
C26H45NO7S

> <MOLECULAR_WEIGHT>
515.71

> <EXACT_MASS>
515.291673967

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
55.2790306208193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4R)-4-[(1S,2R,5R,7R,9R,10R,11R,14R,15R)-5,7,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
-0.11722854823298376

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.0511803513844

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.717343648701152

> <JCHEM_PKA_STRONGEST_BASIC>
-1.293540046697049

> <JCHEM_POLAR_SURFACE_AREA>
144.16

> <JCHEM_REFRACTIVITY>
132.1199

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4R)-4-[(1S,2R,5R,7R,9R,10R,11R,14R,15R)-5,7,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 83  0  0  0  0  0  0  0  0999 V2000
   -0.7815   -3.1840   -3.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415   -2.8140   -2.5545 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6861   -3.9667   -1.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2056   -5.2062   -1.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6329   -4.9585   -1.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5672   -4.8894   -2.0740 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7786   -4.8164    0.0780 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0506   -4.4557    0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1053   -4.7211    2.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887   -3.5221    3.1186 S   0  0  2  0  0  6  0  0  0  0  0  0
    2.6023   -2.1851    2.7589 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1304   -3.9548    4.4966 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268   -3.7698    2.4724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9397   -1.4177   -2.1713 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4739   -1.4488   -1.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7821   -0.7824   -0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4889   -0.9014    0.1618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5007    0.0472    1.3907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3170    1.5439    1.0195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1307    1.7190    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2638    0.8415   -1.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3825   -0.6753   -0.8952 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0027   -1.1803   -0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2939    2.5004    2.2898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8722    3.9287    1.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439    2.5959    2.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    3.4425    4.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8774    3.0221    5.2263 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3573    1.8262    5.8354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4535    2.8180    4.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3447    1.9704    3.4169 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0133    2.0915    2.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893    0.4819    3.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5037   -0.3958    2.4780 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7816   -1.7529    2.8724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5475   -2.3757   -4.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2608   -4.0769   -4.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577   -3.3773   -4.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7473   -2.7035   -2.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223   -4.2879   -1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6309   -3.6220   -0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2162   -5.5775   -2.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014   -6.0157   -1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9430   -4.7729    0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8281   -5.0462    0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2418   -3.4037    0.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1387   -4.6516    2.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7170   -5.7125    2.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824   -2.9467    2.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7247   -0.7687   -3.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9724   -0.9158   -2.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8792   -2.4639   -1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6238   -1.2696   -0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0725    0.2590   -0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4422   -1.9359    0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015   -0.0694    1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2042    1.8429    0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0841    2.7535   -0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213    1.5220    0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1366    1.1896   -1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000    1.0196   -1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6952   -1.2016   -1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768   -0.5412    0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9534   -2.1799   -0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1647    3.9635    1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5143    4.2833    1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9403    4.6657    2.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4150    3.0199    2.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1393    1.5991    3.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7015    4.4988    3.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854    3.3614    4.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8733    3.7894    6.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8481    1.6912    6.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621    2.3553    5.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    3.8002    4.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6012    1.6894    3.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1503    0.1166    4.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630    0.3155    4.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5214   -0.3829    2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796   -1.7435    3.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 17  1  0
 30 31  1  0
 24 26  1  0
 24 31  1  0
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 17 16  1  0
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 15 14  1  0
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 14  2  1  0
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  5  7  1  0
 22 21  1  0
  7  8  1  0
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  8  9  1  0
 24 25  1  6
  9 10  1  0
 27 28  1  0
 10 13  1  6
 10 11  2  0
 19 57  1  6
 10 12  2  0
 27 26  1  0
  5  6  2  0
 31 32  1  6
  2  1  1  0
 28 30  1  0
 28 29  1  0
 34 35  1  0
 22 23  1  1
 27 70  1  0
 27 71  1  0
 28 72  1  1
 30 74  1  0
 30 75  1  0
 26 68  1  0
 26 69  1  0
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 21 60  1  0
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 20 58  1  0
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 25 66  1  0
 25 67  1  0
 32 76  1  0
 35 80  1  0
 17 55  1  1
 16 53  1  0
 16 54  1  0
 15 51  1  0
 15 52  1  0
 14 50  1  6
  2 39  1  6
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 13 49  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 29 73  1  0
 23 62  1  0
 23 63  1  0
 23 64  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      -0.782  -3.184  -3.983  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.342  -2.814  -2.555  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.686  -3.967  -1.580  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.206  -5.206  -1.728  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.633  -4.958  -1.283  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.567  -4.889  -2.074  0.00  0.00           O+0
HETATM    7  N   UNK     0       1.779  -4.816   0.078  0.00  0.00           N+0
HETATM    8  C   UNK     0       3.051  -4.456   0.678  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.105  -4.721   2.170  0.00  0.00           C+0
HETATM   10  S   UNK     0       2.189  -3.522   3.119  0.00  0.00           S+0
HETATM   11  O   UNK     0       2.602  -2.185   2.759  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.130  -3.955   4.497  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.727  -3.770   2.472  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.940  -1.418  -2.171  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.474  -1.449  -1.992  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.782  -0.782  -0.659  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.489  -0.901   0.162  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.501   0.047   1.391  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.317   1.544   1.020  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.131   1.719   0.045  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.264   0.842  -1.203  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.383  -0.675  -0.895  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.003  -1.180  -0.465  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.294   2.500   2.290  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.872   3.929   1.840  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.744   2.596   2.864  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.858   3.442   4.136  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.877   3.022   5.226  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.357   1.826   5.835  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.454   2.818   4.708  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.345   1.970   3.417  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.013   2.091   2.967  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.589   0.482   3.722  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.504  -0.396   2.478  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.782  -1.753   2.872  0.00  0.00           O+0
HETATM   36  H   UNK     0      -0.548  -2.376  -4.685  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.261  -4.077  -4.342  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.858  -3.377  -4.038  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.747  -2.704  -2.599  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.722  -4.288  -1.739  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.631  -3.622  -0.546  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.216  -5.577  -2.758  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.201  -6.016  -1.110  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.943  -4.773   0.657  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.828  -5.046   0.180  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.242  -3.404   0.442  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.139  -4.652   2.525  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.717  -5.713   2.424  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.182  -2.947   2.626  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.725  -0.769  -3.033  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.972  -0.916  -2.810  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.879  -2.464  -1.994  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.624  -1.270  -0.155  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.072   0.259  -0.830  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.442  -1.936   0.520  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.502  -0.069   1.830  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.204   1.843   0.443  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.084   2.753  -0.311  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.821   1.522   0.544  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.137   1.190  -1.770  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.600   1.020  -1.857  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.695  -1.202  -1.313  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.477  -0.541   0.282  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.953  -2.180  -0.033  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.165   3.963   1.491  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.514   4.283   1.025  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.940   4.666   2.644  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.415   3.020   2.106  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.139   1.599   3.086  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.701   4.499   3.892  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.885   3.361   4.511  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.873   3.789   6.009  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.848   1.691   6.654  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.162   2.355   5.492  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.004   3.800   4.532  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.601   1.689   3.632  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.150   0.117   4.447  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.563   0.316   4.191  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.521  -0.383   2.110  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.680  -1.744   3.262  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2   14    3    1   39                                             
CONECT    3    2    4   40   41                                             
CONECT    4    3    5   42   43                                             
CONECT    5    4    7    6                                                  
CONECT    6    5                                                            
CONECT    7    5    8   44                                                  
CONECT    8    7    9   45   46                                             
CONECT    9    8   10   47   48                                             
CONECT   10    9   13   11   12                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10   49                                                       
CONECT   14   15   22    2   50                                             
CONECT   15   16   14   51   52                                             
CONECT   16   17   15   53   54                                             
CONECT   17   22   16   18   55                                             
CONECT   18   34   19   17   56                                             
CONECT   19   24   18   20   57                                             
CONECT   20   19   21   58   59                                             
CONECT   21   22   20   60   61                                             
CONECT   22   17   14   21   23                                             
CONECT   23   22   62   63   64                                             
CONECT   24   26   31   19   25                                             
CONECT   25   24   65   66   67                                             
CONECT   26   24   27   68   69                                             
CONECT   27   28   26   70   71                                             
CONECT   28   27   30   29   72                                             
CONECT   29   28   73                                                       
CONECT   30   31   28   74   75                                             
CONECT   31   30   24   33   32                                             
CONECT   32   31   76                                                       
CONECT   33   31   34   77   78                                             
CONECT   34   33   18   35   79                                             
CONECT   35   34   80                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    2                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    4                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   15                                                            
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   16                                                            
CONECT   55   17                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   20                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   21                                                            
CONECT   62   23                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   25                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   26                                                            
CONECT   69   26                                                            
CONECT   70   27                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   30                                                            
CONECT   76   32                                                            
CONECT   77   33                                                            
CONECT   78   33                                                            
CONECT   79   34                                                            
CONECT   80   35                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  166    0
END

RDKit          3D

80 83  0  0  0  0  0  0  0  0999 V2000
   -0.7815   -3.1840   -3.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415   -2.8140   -2.5545 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6861   -3.9667   -1.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2056   -5.2062   -1.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6329   -4.9585   -1.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5672   -4.8894   -2.0740 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7786   -4.8164    0.0780 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0506   -4.4557    0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1053   -4.7211    2.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887   -3.5221    3.1186 S   0  0  2  0  0  6  0  0  0  0  0  0
    2.6023   -2.1851    2.7589 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1304   -3.9548    4.4966 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268   -3.7698    2.4724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9397   -1.4177   -2.1713 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4739   -1.4488   -1.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₄₅NO₇S

Average Mass

515.7100 Da

Monoisotopic Mass

515.29167 Da

IUPAC Name

2-[(4R)-4-[(1S,2R,5R,7R,9R,10R,11R,14R,15R)-5,7,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid

Traditional Name

2-[(4R)-4-[(1S,2R,5R,7R,9R,10R,11R,14R,15R)-5,7,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethanesulfonic acid

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]4([H])[C@@]3([H])[C@]([H])(O[H])C([H])([H])[C@]2(O[H])C1([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])[S](=O)(=O)O[H]

InChI Identifier

InChI=1S/C26H45NO7S/c1-16(4-7-22(30)27-12-13-35(32,33)34)18-5-6-19-23-20(9-10-24(18,19)2)25(3)11-8-17(28)14-26(25,31)15-21(23)29/h16-21,23,28-29,31H,4-15H2,1-3H3,(H,27,30)(H,32,33,34)/t16-,17-,18-,19-,20+,21-,23-,24-,25-,26-/m1/s1

InChI Key

UHIONWYNIJOLRG-GDTKMDROSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Selenaretos thibetanus CUVIER	JEOL database	Bi, D., et al, Chem. Pharm. Bull. 57, 528 (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	1.15	ALOGPS
logP	-0.12	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	-0.72	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	144.16 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	132.12 m³·mol⁻¹	ChemAxon
Polarizability	55.28 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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

Bi, D., et al. (2009). Bi, D., et al, Chem. Pharm. Bull. 57, 528 (2009). Chem. Pharm. Bull..

Showing NP-Card for tauroansocholic acid (NP0038279)

MOL for NP0038279 (tauroansocholic acid)

3D MOL for NP0038279 (tauroansocholic acid)

3D SDF for NP0038279 (tauroansocholic acid)

3D-SDF for NP0038279 (tauroansocholic acid)

PDB for NP0038279 (tauroansocholic acid)

3D PDB for NP0038279 (tauroansocholic acid)

SMILES for NP0038279 (tauroansocholic acid)

INCHI for NP0038279 (tauroansocholic acid)

Structure for NP0038279 (tauroansocholic acid)

3D Structure for NP0038279 (tauroansocholic acid)