NP-MRD: Showing NP-Card for dysoxyhainic acid A (NP0038750)

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Record Information

Version

2.0

Created at

2021-06-20 21:21:12 UTC

Updated at

2021-06-30 00:11:42 UTC

NP-MRD ID

NP0038750

Secondary Accession Numbers

None

Natural Product Identification

Common Name

dysoxyhainic acid A

Provided By

JEOL Database JEOL Logo

Description

(2S)-2-[(2S,5S,6S,9S,10R,11S,14R)-11-hydroxy-2,6,10,13,13-pentamethyl-12-oxotetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁴]Hexadec-1(16)-en-5-yl]-6-methylhept-5-enoic acid belongs to the class of organic compounds known as cholestane steroids. These are steroids with a structure containing the 27-carbon cholestane skeleton. dysoxyhainic acid A is found in Dysoxylum hainanense. dysoxyhainic acid A was first documented in 2009 (He, X.-F., et al.). Based on a literature review very few articles have been published on (2S)-2-[(2S,5S,6S,9S,10R,11S,14R)-11-hydroxy-2,6,10,13,13-pentamethyl-12-oxotetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁴]Hexadec-1(16)-en-5-yl]-6-methylhept-5-enoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123213D          

 77 80  0  0  0  0            999 V2000
    3.8848   -3.5374   -4.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0597   -2.6422   -5.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736   -1.7957   -6.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7153   -2.5555   -5.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364   -3.3086   -4.4244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0920   -2.3763   -3.5271 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7263   -1.6462   -2.4339 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2832   -2.6893   -1.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6445   -3.5276   -0.8743 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6212   -2.6257   -1.3606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475   -0.6365   -1.6443 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8202    0.4280   -2.5585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9111    1.7380   -1.7501 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5769    1.3324   -0.3007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9047    0.7948    0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743    2.4127    0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4879    3.6980    0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049    4.7798    1.5613 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0110    4.3109    2.4920 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4002    5.1888    3.7054 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2573    5.9557    4.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5144    6.1748    3.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9750    4.1221    4.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4365    4.3436    5.7525 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9323    2.7187    4.0187 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7425    1.6905    4.9641 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7690    2.8594    3.0181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5873    2.6494    3.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8879    1.9391    1.7607 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8160    0.4244    2.0414 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8449   -0.4799    0.7863 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5294    0.2440   -0.5415 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8565    0.8287   -1.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5545   -2.9355   -3.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4963   -4.2079   -5.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2912   -4.1632   -3.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2481   -1.1517   -6.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656   -2.4328   -6.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5558   -1.1496   -5.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431   -1.8660   -5.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   -4.0864   -3.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0488   -3.8361   -5.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8844   -2.9721   -3.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5997   -1.6472   -4.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5557   -1.1180   -2.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8318   -3.3445   -0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9455   -1.2248   -1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8192    0.0900   -2.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2470    0.6064   -3.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890    2.4654   -2.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9028    2.1933   -1.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4154    0.0701   -0.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6178    1.6157    0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7665    0.3163    1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1938    3.9995   -0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    5.6663    1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0022    5.0657    2.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9132    4.2652    1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960    6.4395    5.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5840    5.3174    4.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1255    6.7415    3.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1800    6.8699    2.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8297    6.7641    4.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4061    5.6549    2.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8882    2.5572    3.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2879    1.9298    5.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6642    3.2403    4.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181    1.6098    4.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454    2.9027    3.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9022    2.0986    1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0858    0.1803    2.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1326    2.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324   -1.2986    0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8284   -0.9618    0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6419    0.0662   -1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2598    1.6645   -0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7386    1.1941   -2.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 14  1  0  0  0  0
  2  1  1  0  0  0  0
 32 31  1  0  0  0  0
  2  3  1  0  0  0  0
 31 30  1  0  0  0  0
 32 14  1  0  0  0  0
  7  8  1  0  0  0  0
 27 29  1  0  0  0  0
 14 15  1  1  0  0  0
 19 18  1  0  0  0  0
 18 17  1  0  0  0  0
 17 16  2  0  0  0  0
 19 58  1  6  0  0  0
 19 27  1  0  0  0  0
 14 13  1  0  0  0  0
 27 28  1  1  0  0  0
 13 12  1  0  0  0  0
 12 11  1  0  0  0  0
 11 32  1  0  0  0  0
 27 25  1  0  0  0  0
 25 23  1  0  0  0  0
 23 20  1  0  0  0  0
 20 19  1  0  0  0  0
 32 33  1  6  0  0  0
 20 21  1  1  0  0  0
 29 16  1  0  0  0  0
 29 70  1  6  0  0  0
 11  7  1  0  0  0  0
 20 22  1  0  0  0  0
  7  6  1  0  0  0  0
 25 26  1  0  0  0  0
  6  5  1  0  0  0  0
 11 47  1  1  0  0  0
  5  4  1  0  0  0  0
 23 24  2  0  0  0  0
 29 30  1  0  0  0  0
  8  9  2  0  0  0  0
  4  2  2  3  0  0  0
  8 10  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 17 55  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
  7 45  1  6  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  4 40  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 25 65  1  6  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 26 66  1  0  0  0  0
 10 46  1  0  0  0  0
M  END

     RDKit          3D

 77 80  0  0  0  0  0  0  0  0999 V2000
    3.8848   -3.5374   -4.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0597   -2.6422   -5.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736   -1.7957   -6.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7153   -2.5555   -5.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364   -3.3086   -4.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0920   -2.3763   -3.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263   -1.6462   -2.4339 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2832   -2.6893   -1.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6445   -3.5276   -0.8743 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6212   -2.6257   -1.3606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475   -0.6365   -1.6443 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8202    0.4280   -2.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9111    1.7380   -1.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5769    1.3324   -0.3007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9047    0.7948    0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743    2.4127    0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4879    3.6980    0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049    4.7798    1.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0110    4.3109    2.4920 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4002    5.1888    3.7054 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2573    5.9557    4.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5144    6.1748    3.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9750    4.1221    4.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4365    4.3436    5.7525 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9323    2.7187    4.0187 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7425    1.6905    4.9641 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7690    2.8594    3.0181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5873    2.6494    3.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8879    1.9391    1.7607 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8160    0.4244    2.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8449   -0.4799    0.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5294    0.2440   -0.5415 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8565    0.8287   -1.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5545   -2.9355   -3.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4963   -4.2079   -5.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2912   -4.1632   -3.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2481   -1.1517   -6.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656   -2.4328   -6.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5558   -1.1496   -5.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431   -1.8660   -5.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   -4.0864   -3.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0488   -3.8361   -5.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8844   -2.9721   -3.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5997   -1.6472   -4.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5557   -1.1180   -2.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8318   -3.3445   -0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9455   -1.2248   -1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8192    0.0900   -2.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2470    0.6064   -3.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890    2.4654   -2.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9028    2.1933   -1.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4154    0.0701   -0.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6178    1.6157    0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7665    0.3163    1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1938    3.9995   -0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    5.6663    1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0022    5.0657    2.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9132    4.2652    1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960    6.4395    5.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5840    5.3174    4.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1255    6.7415    3.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1800    6.8699    2.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8297    6.7641    4.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4061    5.6549    2.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8882    2.5572    3.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2879    1.9298    5.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6642    3.2403    4.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181    1.6098    4.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454    2.9027    3.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9022    2.0986    1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0858    0.1803    2.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1326    2.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324   -1.2986    0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8284   -0.9618    0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6419    0.0662   -1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2598    1.6645   -0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7386    1.1941   -2.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 14  1  0
  2  1  1  0
 32 31  1  0
  2  3  1  0
 31 30  1  0
 32 14  1  0
  7  8  1  0
 27 29  1  0
 14 15  1  1
 19 18  1  0
 18 17  1  0
 17 16  2  0
 19 58  1  6
 19 27  1  0
 14 13  1  0
 27 28  1  1
 13 12  1  0
 12 11  1  0
 11 32  1  0
 27 25  1  0
 25 23  1  0
 23 20  1  0
 20 19  1  0
 32 33  1  6
 20 21  1  1
 29 16  1  0
 29 70  1  6
 11  7  1  0
 20 22  1  0
  7  6  1  0
 25 26  1  0
  6  5  1  0
 11 47  1  1
  5  4  1  0
 23 24  2  0
 29 30  1  0
  8  9  2  0
  4  2  2  3
  8 10  1  0
 13 50  1  0
 13 51  1  0
 12 48  1  0
 12 49  1  0
 31 73  1  0
 31 74  1  0
 30 71  1  0
 30 72  1  0
 18 56  1  0
 18 57  1  0
 17 55  1  0
 28 67  1  0
 28 68  1  0
 28 69  1  0
 33 75  1  0
 33 76  1  0
 33 77  1  0
  7 45  1  6
  6 43  1  0
  6 44  1  0
  5 41  1  0
  5 42  1  0
  4 40  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
 15 52  1  0
 15 53  1  0
 15 54  1  0
 25 65  1  6
 21 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 26 66  1  0
 10 46  1  0
M  END


  Mrv1652306202123213D          

 77 80  0  0  0  0            999 V2000
    3.8848   -3.5374   -4.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0597   -2.6422   -5.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736   -1.7957   -6.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7153   -2.5555   -5.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364   -3.3086   -4.4244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0920   -2.3763   -3.5271 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7263   -1.6462   -2.4339 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2832   -2.6893   -1.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6445   -3.5276   -0.8743 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6212   -2.6257   -1.3606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475   -0.6365   -1.6443 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8202    0.4280   -2.5585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9111    1.7380   -1.7501 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5769    1.3324   -0.3007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9047    0.7948    0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743    2.4127    0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4879    3.6980    0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049    4.7798    1.5613 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0110    4.3109    2.4920 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4002    5.1888    3.7054 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2573    5.9557    4.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5144    6.1748    3.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9750    4.1221    4.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4365    4.3436    5.7525 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9323    2.7187    4.0187 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7425    1.6905    4.9641 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7690    2.8594    3.0181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5873    2.6494    3.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8879    1.9391    1.7607 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8160    0.4244    2.0414 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8449   -0.4799    0.7863 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5294    0.2440   -0.5415 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8565    0.8287   -1.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5545   -2.9355   -3.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4963   -4.2079   -5.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2912   -4.1632   -3.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2481   -1.1517   -6.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656   -2.4328   -6.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5558   -1.1496   -5.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431   -1.8660   -5.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   -4.0864   -3.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0488   -3.8361   -5.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8844   -2.9721   -3.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5997   -1.6472   -4.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5557   -1.1180   -2.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8318   -3.3445   -0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9455   -1.2248   -1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8192    0.0900   -2.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2470    0.6064   -3.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890    2.4654   -2.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9028    2.1933   -1.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4154    0.0701   -0.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6178    1.6157    0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7665    0.3163    1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1938    3.9995   -0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    5.6663    1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0022    5.0657    2.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9132    4.2652    1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960    6.4395    5.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5840    5.3174    4.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1255    6.7415    3.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1800    6.8699    2.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8297    6.7641    4.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4061    5.6549    2.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8882    2.5572    3.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2879    1.9298    5.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6642    3.2403    4.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181    1.6098    4.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454    2.9027    3.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9022    2.0986    1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0858    0.1803    2.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1326    2.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324   -1.2986    0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8284   -0.9618    0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6419    0.0662   -1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2598    1.6645   -0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7386    1.1941   -2.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 14  1  0  0  0  0
  2  1  1  0  0  0  0
 32 31  1  0  0  0  0
  2  3  1  0  0  0  0
 31 30  1  0  0  0  0
 32 14  1  0  0  0  0
  7  8  1  0  0  0  0
 27 29  1  0  0  0  0
 14 15  1  1  0  0  0
 19 18  1  0  0  0  0
 18 17  1  0  0  0  0
 17 16  2  0  0  0  0
 19 58  1  6  0  0  0
 19 27  1  0  0  0  0
 14 13  1  0  0  0  0
 27 28  1  1  0  0  0
 13 12  1  0  0  0  0
 12 11  1  0  0  0  0
 11 32  1  0  0  0  0
 27 25  1  0  0  0  0
 25 23  1  0  0  0  0
 23 20  1  0  0  0  0
 20 19  1  0  0  0  0
 32 33  1  6  0  0  0
 20 21  1  1  0  0  0
 29 16  1  0  0  0  0
 29 70  1  6  0  0  0
 11  7  1  0  0  0  0
 20 22  1  0  0  0  0
  7  6  1  0  0  0  0
 25 26  1  0  0  0  0
  6  5  1  0  0  0  0
 11 47  1  1  0  0  0
  5  4  1  0  0  0  0
 23 24  2  0  0  0  0
 29 30  1  0  0  0  0
  8  9  2  0  0  0  0
  4  2  2  3  0  0  0
  8 10  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 17 55  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
  7 45  1  6  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  4 40  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 25 65  1  6  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 26 66  1  0  0  0  0
 10 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038750

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C([H])C([H])([H])[C@@]4([H])C(C(=O)[C@@]([H])(O[H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H44O4/c1-17(2)9-8-10-18(25(32)33)19-13-15-28(6)20-11-12-22-26(3,4)23(30)24(31)29(22,7)21(20)14-16-27(19,28)5/h9,11,18-19,21-22,24,31H,8,10,12-16H2,1-7H3,(H,32,33)/t18-,19-,21-,22-,24+,27-,28+,29+/m0/s1

> <INCHI_KEY>
VSOZINZVTGITJS-SLUHMRFLSA-N

> <FORMULA>
C29H44O4

> <MOLECULAR_WEIGHT>
456.667

> <EXACT_MASS>
456.323959897

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
53.362654539808354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S,5S,6S,9S,10R,11S,14R)-11-hydroxy-2,6,10,13,13-pentamethyl-12-oxotetracyclo[7.7.0.0^{2,6}.0^{10,14}]hexadec-1(16)-en-5-yl]-6-methylhept-5-enoic acid

> <ALOGPS_LOGP>
6.22

> <JCHEM_LOGP>
6.089856342666666

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.93084358517465

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.737263154469221

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7038490170732663

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
132.41749999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S,5S,6S,9S,10R,11S,14R)-11-hydroxy-2,6,10,13,13-pentamethyl-12-oxotetracyclo[7.7.0.0^{2,6}.0^{10,14}]hexadec-1(16)-en-5-yl]-6-methylhept-5-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 80  0  0  0  0  0  0  0  0999 V2000
    3.8848   -3.5374   -4.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0597   -2.6422   -5.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736   -1.7957   -6.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7153   -2.5555   -5.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364   -3.3086   -4.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0920   -2.3763   -3.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263   -1.6462   -2.4339 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2832   -2.6893   -1.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6445   -3.5276   -0.8743 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6212   -2.6257   -1.3606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475   -0.6365   -1.6443 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8202    0.4280   -2.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9111    1.7380   -1.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5769    1.3324   -0.3007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9047    0.7948    0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743    2.4127    0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4879    3.6980    0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049    4.7798    1.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0110    4.3109    2.4920 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4002    5.1888    3.7054 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2573    5.9557    4.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5144    6.1748    3.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9750    4.1221    4.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4365    4.3436    5.7525 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9323    2.7187    4.0187 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7425    1.6905    4.9641 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7690    2.8594    3.0181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5873    2.6494    3.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8879    1.9391    1.7607 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8160    0.4244    2.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8449   -0.4799    0.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5294    0.2440   -0.5415 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8565    0.8287   -1.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5545   -2.9355   -3.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4963   -4.2079   -5.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2912   -4.1632   -3.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2481   -1.1517   -6.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656   -2.4328   -6.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5558   -1.1496   -5.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431   -1.8660   -5.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   -4.0864   -3.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0488   -3.8361   -5.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8844   -2.9721   -3.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5997   -1.6472   -4.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5557   -1.1180   -2.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8318   -3.3445   -0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9455   -1.2248   -1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8192    0.0900   -2.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2470    0.6064   -3.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890    2.4654   -2.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9028    2.1933   -1.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4154    0.0701   -0.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6178    1.6157    0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7665    0.3163    1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1938    3.9995   -0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    5.6663    1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0022    5.0657    2.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9132    4.2652    1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960    6.4395    5.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5840    5.3174    4.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1255    6.7415    3.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1800    6.8699    2.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8297    6.7641    4.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4061    5.6549    2.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8882    2.5572    3.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2879    1.9298    5.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6642    3.2403    4.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181    1.6098    4.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454    2.9027    3.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9022    2.0986    1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0858    0.1803    2.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1326    2.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324   -1.2986    0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8284   -0.9618    0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6419    0.0662   -1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2598    1.6645   -0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7386    1.1941   -2.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 14  1  0
  2  1  1  0
 32 31  1  0
  2  3  1  0
 31 30  1  0
 32 14  1  0
  7  8  1  0
 27 29  1  0
 14 15  1  1
 19 18  1  0
 18 17  1  0
 17 16  2  0
 19 58  1  6
 19 27  1  0
 14 13  1  0
 27 28  1  1
 13 12  1  0
 12 11  1  0
 11 32  1  0
 27 25  1  0
 25 23  1  0
 23 20  1  0
 20 19  1  0
 32 33  1  6
 20 21  1  1
 29 16  1  0
 29 70  1  6
 11  7  1  0
 20 22  1  0
  7  6  1  0
 25 26  1  0
  6  5  1  0
 11 47  1  1
  5  4  1  0
 23 24  2  0
 29 30  1  0
  8  9  2  0
  4  2  2  3
  8 10  1  0
 13 50  1  0
 13 51  1  0
 12 48  1  0
 12 49  1  0
 31 73  1  0
 31 74  1  0
 30 71  1  0
 30 72  1  0
 18 56  1  0
 18 57  1  0
 17 55  1  0
 28 67  1  0
 28 68  1  0
 28 69  1  0
 33 75  1  0
 33 76  1  0
 33 77  1  0
  7 45  1  6
  6 43  1  0
  6 44  1  0
  5 41  1  0
  5 42  1  0
  4 40  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
 15 52  1  0
 15 53  1  0
 15 54  1  0
 25 65  1  6
 21 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 26 66  1  0
 10 46  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       3.885  -3.537  -4.409  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.060  -2.642  -5.291  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.874  -1.796  -6.236  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.715  -2.555  -5.283  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.736  -3.309  -4.424  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.092  -2.376  -3.527  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.726  -1.646  -2.434  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.283  -2.689  -1.489  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.645  -3.528  -0.874  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.621  -2.626  -1.361  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.148  -0.637  -1.644  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.820   0.428  -2.559  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.911   1.738  -1.750  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.577   1.332  -0.301  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.905   0.795   0.321  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.074   2.413   0.651  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.488   3.698   0.580  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.105   4.780   1.561  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.011   4.311   2.492  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.400   5.189   3.705  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.257   5.956   4.368  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.514   6.175   3.330  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.975   4.122   4.637  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.437   4.344   5.753  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.932   2.719   4.019  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.742   1.690   4.964  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.769   2.859   3.018  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.587   2.649   3.738  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.888   1.939   1.761  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.816   0.424   2.041  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.845  -0.480   0.786  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.529   0.244  -0.542  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.857   0.829  -1.126  0.00  0.00           C+0
HETATM   34  H   UNK     0       4.555  -2.936  -3.785  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.496  -4.208  -5.022  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.291  -4.163  -3.740  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.248  -1.152  -6.863  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.466  -2.433  -6.902  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.556  -1.150  -5.674  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.243  -1.866  -5.984  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.212  -4.086  -3.823  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.049  -3.836  -5.098  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.884  -2.972  -3.055  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.600  -1.647  -4.169  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.556  -1.118  -2.916  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.832  -3.345  -0.729  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.946  -1.225  -1.171  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.819   0.090  -2.857  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.247   0.606  -3.475  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.189   2.465  -2.141  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.903   2.193  -1.853  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.415   0.070  -0.320  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.618   1.616   0.473  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.767   0.316   1.293  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.194   3.999  -0.191  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.227   5.666   1.009  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.002   5.066   2.120  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.913   4.265   1.857  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.596   6.439   5.292  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.584   5.317   4.642  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.126   6.742   3.707  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.180   6.870   2.552  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.830   6.764   4.199  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.406   5.655   2.961  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.888   2.557   3.507  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.288   1.930   5.739  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.664   3.240   4.653  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.718   1.610   4.054  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.445   2.903   3.110  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.902   2.099   1.373  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.086   0.180   2.611  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.650   0.133   2.692  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.132  -1.299   0.949  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.828  -0.962   0.732  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.642   0.066  -1.155  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.260   1.665  -0.555  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.739   1.194  -2.151  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    1    3    4                                                  
CONECT    3    2   37   38   39                                             
CONECT    4    5    2   40                                                  
CONECT    5    6    4   41   42                                             
CONECT    6    7    5   43   44                                             
CONECT    7    8   11    6   45                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   46                                                       
CONECT   11   12   32    7   47                                             
CONECT   12   13   11   48   49                                             
CONECT   13   14   12   50   51                                             
CONECT   14   16   32   15   13                                             
CONECT   15   14   52   53   54                                             
CONECT   16   14   17   29                                                  
CONECT   17   18   16   55                                                  
CONECT   18   19   17   56   57                                             
CONECT   19   18   58   27   20                                             
CONECT   20   23   19   21   22                                             
CONECT   21   20   59   60   61                                             
CONECT   22   20   62   63   64                                             
CONECT   23   25   20   24                                                  
CONECT   24   23                                                            
CONECT   25   27   23   26   65                                             
CONECT   26   25   66                                                       
CONECT   27   29   19   28   25                                             
CONECT   28   27   67   68   69                                             
CONECT   29   27   16   70   30                                             
CONECT   30   31   29   71   72                                             
CONECT   31   32   30   73   74                                             
CONECT   32   31   14   11   33                                             
CONECT   33   32   75   76   77                                             
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    6                                                            
CONECT   45    7                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   12                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   15                                                            
CONECT   55   17                                                            
CONECT   56   18                                                            
CONECT   57   18                                                            
CONECT   58   19                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   22                                                            
CONECT   64   22                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   28                                                            
CONECT   68   28                                                            
CONECT   69   28                                                            
CONECT   70   29                                                            
CONECT   71   30                                                            
CONECT   72   30                                                            
CONECT   73   31                                                            
CONECT   74   31                                                            
CONECT   75   33                                                            
CONECT   76   33                                                            
CONECT   77   33                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  160    0
END

RDKit          3D

77 80  0  0  0  0  0  0  0  0999 V2000
    3.8848   -3.5374   -4.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0597   -2.6422   -5.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736   -1.7957   -6.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7153   -2.5555   -5.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364   -3.3086   -4.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0920   -2.3763   -3.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263   -1.6462   -2.4339 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2832   -2.6893   -1.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6445   -3.5276   -0.8743 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6212   -2.6257   -1.3606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475   -0.6365   -1.6443 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8202    0.4280   -2.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9111    1.7380   -1.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5769    1.3324   -0.3007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9047    0.7948    0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743    2.4127    0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4879    3.6980    0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049    4.7798    1.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0110    4.3109    2.4920 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4002    5.1888    3.7054 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2573    5.9557    4.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5144    6.1748    3.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9750    4.1221    4.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4365    4.3436    5.7525 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9323    2.7187    4.0187 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7425    1.6905    4.9641 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7690    2.8594    3.0181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5873    2.6494    3.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8879    1.9391    1.7607 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8160    0.4244    2.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8449   -0.4799    0.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5294    0.2440   -0.5415 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8565    0.8287   -1.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5545   -2.9355   -3.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4963   -4.2079   -5.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2912   -4.1632   -3.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2481   -1.1517   -6.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656   -2.4328   -6.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5558   -1.1496   -5.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431   -1.8660   -5.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   -4.0864   -3.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0488   -3.8361   -5.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8844   -2.9721   -3.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5997   -1.6472   -4.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5557   -1.1180   -2.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8318   -3.3445   -0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9455   -1.2248   -1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8192    0.0900   -2.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2470    0.6064   -3.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890    2.4654   -2.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9028    2.1933   -1.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4154    0.0701   -0.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6178    1.6157    0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7665    0.3163    1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1938    3.9995   -0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    5.6663    1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0022    5.0657    2.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9132    4.2652    1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960    6.4395    5.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5840    5.3174    4.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1255    6.7415    3.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1800    6.8699    2.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8297    6.7641    4.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4061    5.6549    2.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8882    2.5572    3.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2879    1.9298    5.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6642    3.2403    4.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181    1.6098    4.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454    2.9027    3.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9022    2.0986    1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0858    0.1803    2.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1326    2.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324   -1.2986    0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8284   -0.9618    0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6419    0.0662   -1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2598    1.6645   -0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7386    1.1941   -2.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 14  1  0
  2  1  1  0
 32 31  1  0
  2  3  1  0
 31 30  1  0
 32 14  1  0
  7  8  1  0
 27 29  1  0
 14 15  1  1
 19 18  1  0
 18 17  1  0
 17 16  2  0
 19 58  1  6
 19 27  1  0
 14 13  1  0
 27 28  1  1
 13 12  1  0
 12 11  1  0
 11 32  1  0
 27 25  1  0
 25 23  1  0
 23 20  1  0
 20 19  1  0
 32 33  1  6
 20 21  1  1
 29 16  1  0
 29 70  1  6
 11  7  1  0
 20 22  1  0
  7  6  1  0
 25 26  1  0
  6  5  1  0
 11 47  1  1
  5  4  1  0
 23 24  2  0
 29 30  1  0
  8  9  2  0
  4  2  2  3
  8 10  1  0
 13 50  1  0
 13 51  1  0
 12 48  1  0
 12 49  1  0
 31 73  1  0
 31 74  1  0
 30 71  1  0
 30 72  1  0
 18 56  1  0
 18 57  1  0
 17 55  1  0
 28 67  1  0
 28 68  1  0
 28 69  1  0
 33 75  1  0
 33 76  1  0
 33 77  1  0
  7 45  1  6
  6 43  1  0
  6 44  1  0
  5 41  1  0
  5 42  1  0
  4 40  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
 15 52  1  0
 15 53  1  0
 15 54  1  0
 25 65  1  6
 21 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 26 66  1  0
 10 46  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
(2S)-2-[(2S,5S,6S,9S,10R,11S,14R)-11-Hydroxy-2,6,10,13,13-pentamethyl-12-oxotetracyclo[7.7.0.0,.0,]hexadec-1(16)-en-5-yl]-6-methylhept-5-enoate	Generator

Chemical Formula

C₂₉H₄₄O₄

Average Mass

456.6670 Da

Monoisotopic Mass

456.32396 Da

IUPAC Name

(2S)-2-[(2S,5S,6S,9S,10R,11S,14R)-11-hydroxy-2,6,10,13,13-pentamethyl-12-oxotetracyclo[7.7.0.0^{2,6}.0^{10,14}]hexadec-1(16)-en-5-yl]-6-methylhept-5-enoic acid

Traditional Name

(2S)-2-[(2S,5S,6S,9S,10R,11S,14R)-11-hydroxy-2,6,10,13,13-pentamethyl-12-oxotetracyclo[7.7.0.0^{2,6}.0^{10,14}]hexadec-1(16)-en-5-yl]-6-methylhept-5-enoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@@]([H])(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C([H])C([H])([H])[C@@]4([H])C(C(=O)[C@@]([H])(O[H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C29H44O4/c1-17(2)9-8-10-18(25(32)33)19-13-15-28(6)20-11-12-22-26(3,4)23(30)24(31)29(22,7)21(20)14-16-27(19,28)5/h9,11,18-19,21-22,24,31H,8,10,12-16H2,1-7H3,(H,32,33)/t18-,19-,21-,22-,24+,27-,28+,29+/m0/s1

InChI Key

VSOZINZVTGITJS-SLUHMRFLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Dysoxylum hainanense	JEOL database	He, X.-F., et al, EurJ. Org. Chem. 2009, 4818

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholestane steroids. These are steroids with a structure containing the 27-carbon cholestane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholestane steroids

Alternative Parents

Substituents

Cholestane-skeleton
Prostaglandin skeleton
Eicosanoid
Medium-chain fatty acid
Branched fatty acid
Methyl-branched fatty acid
Hydroxy fatty acid
Fatty acyl
Fatty acid
Unsaturated fatty acid
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Carbonyl group
Alcohol
Organooxygen compound
Hydrocarbon derivative
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	6.22	ALOGPS
logP	6.09	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	4.74	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	132.42 m³·mol⁻¹	ChemAxon
Polarizability	53.36 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	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

28286881

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44477698

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

He, X.-F., et al. (2009). He, X.-F., et al, EurJ. Org. Chem. 2009, 4818. Eur. J. Org. Chem..

Showing NP-Card for dysoxyhainic acid A (NP0038750)

MOL for NP0038750 (dysoxyhainic acid A)

3D MOL for NP0038750 (dysoxyhainic acid A)

3D SDF for NP0038750 (dysoxyhainic acid A)

3D-SDF for NP0038750 (dysoxyhainic acid A)

PDB for NP0038750 (dysoxyhainic acid A)

3D PDB for NP0038750 (dysoxyhainic acid A)

SMILES for NP0038750 (dysoxyhainic acid A)

INCHI for NP0038750 (dysoxyhainic acid A)

Structure for NP0038750 (dysoxyhainic acid A)

3D Structure for NP0038750 (dysoxyhainic acid A)