NP-MRD: Showing NP-Card for Rutaevin 7-acetate (NP0139790)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-06-29 20:10:44 UTC

Updated at

2022-06-29 20:10:44 UTC

NP-MRD ID

NP0139790

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rutaevin 7-acetate

Description

Rutaevin 7-acetate belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton. Rutaevin 7-acetate is found in Microula sikkimensis. Based on a literature review very few articles have been published on Rutaevin 7-acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292222102D          

 38 44  0  0  1  0            999 V2000
   -0.5466   -5.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147   -4.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974   -5.0813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2950   -4.1601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2368   -3.5294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0489   -3.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292   -4.4506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5807   -3.0439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3004   -2.2680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5507   -1.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234   -1.1399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0747   -0.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9619    0.1837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8389   -0.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9518   -1.7617    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6346   -2.2246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053   -3.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1662   -3.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267   -3.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883   -2.1228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0435   -2.7535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8556   -2.6083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3875   -3.2390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5753   -3.3842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1996   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7314   -3.7245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4799   -2.3179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9481   -1.6871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1359   -1.8324    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6041   -1.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2080   -1.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4162   -1.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2284   -0.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0208   -0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0477    0.1427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2717    0.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7654   -0.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030   -3.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  6  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 22 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 20 31  1  6  0  0  0
 29 32  1  1  0  0  0
 28 33  1  1  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 33 37  1  0  0  0  0
 21 38  1  6  0  0  0
M  END

     RDKit          3D

 70 76  0  0  0  0  0  0  0  0999 V2000
    0.1215    5.1083    1.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4336    3.7491    1.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0014    3.3357    2.4765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3407    2.9025    0.3549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8950    1.5784    0.4603 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0419    1.5136   -0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4498    2.5026   -1.1032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6176    0.2189   -0.8325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9526    0.1370   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3767    1.5417    0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0566   -0.3842   -0.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6944   -0.5784    1.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6154   -1.3854    0.8690 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0417   -2.8051    0.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0911   -3.7395    0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6840   -4.7987    0.7779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6834   -3.3234   -1.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425   -2.0613   -1.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8565   -0.9724   -0.3641 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4235   -0.7808   -0.0929 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4969   -1.6283   -0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141   -1.1730   -0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350   -0.4037    0.2266 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4730   -1.4143    1.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704    0.2318    0.0361 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6298   -0.5170   -0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4354   -1.5822   -0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1712   -1.9288   -1.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8176   -1.1094   -2.5244 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9123   -0.2627   -2.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1535    0.5695    1.3466 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1400    0.8514    2.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3840    0.7106    3.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7800    1.3164    1.8063 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8830    2.0521    0.6467 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3639    0.6618    0.6781 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1117    0.6260   -0.1151 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3676    1.1038   -1.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4517    5.8300    2.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1741    5.1598    1.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0871    5.5064    0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2909    1.3493    1.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9029    0.1782   -1.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5668    2.0170    0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2467    1.3883    1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6843    2.1697   -0.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7715   -0.3583   -2.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9831    0.2617   -0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4176   -1.3968   -0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9271   -1.2149    1.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1636   -3.0816    2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0381   -3.0094    0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8554   -1.7457   -2.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2707   -2.1292   -1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2191   -1.1518    0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1435   -1.6553   -2.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4876   -2.6708   -0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2404   -0.6645   -1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871   -2.0936   -0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5090   -1.5011    1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8093   -1.1920    2.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821   -2.4420    1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4808    1.2439   -0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4974   -2.0625    0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9018   -2.7352   -1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4798    0.5039   -2.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064    1.7608    2.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928    1.5239   -1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2847    1.9906   -1.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1326    0.3589   -2.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 19 18  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 36 35  1  6
 36 37  1  0
 37 38  1  6
 25 26  1  0
 26 30  2  0
 30 29  1  0
 29 28  1  0
 28 27  2  0
 37  5  1  0
 27 26  1  0
 19  8  1  0
 37 20  1  0
 19 13  1  0
 36 23  1  0
 36 34  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  1
  8 43  1  6
 10 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 11 49  1  0
 13 50  1  1
 14 51  1  0
 14 52  1  0
 18 53  1  0
 18 54  1  0
 20 55  1  1
 21 56  1  0
 21 57  1  0
 22 58  1  0
 22 59  1  0
 24 60  1  0
 24 61  1  0
 24 62  1  0
 25 63  1  6
 34 67  1  1
 38 68  1  0
 38 69  1  0
 38 70  1  0
 30 66  1  0
 28 65  1  0
 27 64  1  0
M  END


  Mrv1652306292222102D          

 38 44  0  0  1  0            999 V2000
   -0.5466   -5.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147   -4.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974   -5.0813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2950   -4.1601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2368   -3.5294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0489   -3.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292   -4.4506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5807   -3.0439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3004   -2.2680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5507   -1.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234   -1.1399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0747   -0.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9619    0.1837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8389   -0.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9518   -1.7617    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6346   -2.2246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053   -3.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1662   -3.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267   -3.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883   -2.1228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0435   -2.7535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8556   -2.6083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3875   -3.2390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5753   -3.3842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1996   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7314   -3.7245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4799   -2.3179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9481   -1.6871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1359   -1.8324    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6041   -1.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2080   -1.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4162   -1.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2284   -0.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0208   -0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0477    0.1427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2717    0.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7654   -0.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030   -3.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  6  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 22 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 20 31  1  6  0  0  0
 29 32  1  1  0  0  0
 28 33  1  1  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 33 37  1  0  0  0  0
 21 38  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0139790

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H]1C(=O)[C@@H]2C(C)(C)O[C@H]3CC(=O)OC[C@@]23[C@H]2CC[C@@]3(C)[C@@H](OC(=O)[C@H]4O[C@@]34[C@]12C)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O10/c1-13(29)35-21-18(31)19-24(2,3)37-16-10-17(30)34-12-27(16,19)15-6-8-25(4)20(14-7-9-33-11-14)36-23(32)22-28(25,38-22)26(15,21)5/h7,9,11,15-16,19-22H,6,8,10,12H2,1-5H3/t15-,16-,19+,20-,21-,22+,25-,26-,27-,28+/m0/s1

> <INCHI_KEY>
YBJGIQUVRQCMSY-VZGSZHHKSA-N

> <FORMULA>
C28H32O10

> <MOLECULAR_WEIGHT>
528.554

> <EXACT_MASS>
528.19954723

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
51.99191537441516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,7S,10S,12R,13S,14R,16S,19R,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,11,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.0^{2,7}.0^{2,10}.0^{14,16}.0^{14,20}]docosan-12-yl acetate

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
2.0051446386666645

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.303288077741382

> <JCHEM_PKA_STRONGEST_BASIC>
-2.852592906852901

> <JCHEM_POLAR_SURFACE_AREA>
130.87000000000003

> <JCHEM_REFRACTIVITY>
125.10599999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,7S,10S,12R,13S,14R,16S,19R,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,11,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.0^{2,7}.0^{2,10}.0^{14,16}.0^{14,20}]docosan-12-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      -1.020 -10.391   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.028  -9.214   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.488  -9.485   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.551  -7.766   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.442  -6.588   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.958  -6.859   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.481  -8.308   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.951  -5.682   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.427  -4.234   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.028  -3.437   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.790  -2.128   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.006  -1.183   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.795   0.343   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.433  -1.763   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.643  -3.288   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.918  -4.153   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.490  -5.632   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.910  -6.227   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.716  -7.155   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.911  -3.963   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.081  -5.140   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.597  -4.869   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.590  -6.046   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.074  -6.317   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.106  -5.775   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.099  -6.952   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.629  -4.327   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.636  -3.149   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.120  -3.420   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.128  -2.243   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.388  -2.514   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.644  -1.972   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.160  -1.701   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.639  -1.273   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.689   0.266   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.241   0.790   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.295  -0.426   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.192  -6.676   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   21                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   17                                                  
CONECT    9    8   10   15   20                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14    9   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16    8   18   19                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20    9   21   31                                                  
CONECT   21   20    5   22   38                                             
CONECT   22   21   23   24   29                                             
CONECT   23   22   24   25                                                  
CONECT   24   23   22                                                       
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   22   30   32                                             
CONECT   30   29   31                                                       
CONECT   31   30   20                                                       
CONECT   32   29                                                            
CONECT   33   28   34   37                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   33                                                       
CONECT   38   21                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   88    0
END

View in JSmol

Synonyms

Value	Source
Rutaevin 7-acetic acid	Generator

Chemical Formula

C₂₈H₃₂O₁₀

Average Mass

528.5540 Da

Monoisotopic Mass

528.19955 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1C(=O)[C@@H]2C(C)(C)O[C@H]3CC(=O)OC[C@@]23[C@H]2CC[C@@]3(C)[C@@H](OC(=O)[C@H]4O[C@@]34[C@]12C)C1=COC=C1

InChI Identifier

InChI=1S/C28H32O10/c1-13(29)35-21-18(31)19-24(2,3)37-16-10-17(30)34-12-27(16,19)15-6-8-25(4)20(14-7-9-33-11-14)36-23(32)22-28(25,38-22)26(15,21)5/h7,9,11,15-16,19-22H,6,8,10,12H2,1-5H3/t15-,16-,19+,20-,21-,22+,25-,26-,27-,28+/m0/s1

InChI Key

YBJGIQUVRQCMSY-VZGSZHHKSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Microula sikkimensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Steroid lactones

Alternative Parents

Substituents

Steroid lactone
12-oxosteroid
Oxosteroid
2-oxosteroid
Naphthopyran
Naphthalene
Tricarboxylic acid or derivatives
Delta_valerolactone
1,4-dioxepane
Delta valerolactone
Dioxepane
Alpha-acyloxy ketone
Oxane
Pyran
Heteroaromatic compound
Furan
Tetrahydrofuran
Lactone
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Dialkyl ether
Oxacycle
Oxirane
Ether
Organoheterocyclic compound
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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

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

58802414

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131676076

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Rutaevin 7-acetate (NP0139790)

MOL for NP0139790 (Rutaevin 7-acetate)

3D MOL for NP0139790 (Rutaevin 7-acetate)

3D SDF for NP0139790 (Rutaevin 7-acetate)

3D-SDF for NP0139790 (Rutaevin 7-acetate)

PDB for NP0139790 (Rutaevin 7-acetate)

3D PDB for NP0139790 (Rutaevin 7-acetate)

SMILES for NP0139790 (Rutaevin 7-acetate)

INCHI for NP0139790 (Rutaevin 7-acetate)

Structure for NP0139790 (Rutaevin 7-acetate)

3D Structure for NP0139790 (Rutaevin 7-acetate)