NP-MRD: Showing NP-Card for Ganoderic acid XL5 (NP0016136)

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Record Information

Version

1.0

Created at

2021-01-06 01:11:59 UTC

Updated at

2021-07-15 17:21:52 UTC

NP-MRD ID

NP0016136

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ganoderic acid XL5

Provided By

NPAtlas

Description

Ganoderic acid XL5 is also known as ganoderate XL5. Ganoderic acid XL5 is found in Ganoderma. It was first documented in 2017 (PMID: 28152606). Based on a literature review very few articles have been published on Ganoderic acid XL5.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107133D          

 87 90  0  0  0  0            999 V2000
    9.5171    0.3805    0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4049   -0.4887    0.7824 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7166   -0.6314   -0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1110    0.0180   -1.4191 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5359   -1.5176   -0.5486 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8398   -2.9594   -0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4873   -1.0579    0.4747 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3713   -1.8469    0.3916 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3030    0.3869    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437    1.0994    0.3751 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0468    1.0965    0.2968 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.8107   -0.1400    2.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1847    0.1860    1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
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M  END

     RDKit          3D

 87 90  0  0  0  0  0  0  0  0999 V2000
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    0.0010    1.2322    2.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8831   -0.9822    0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8553   -1.1383    0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552   -1.0435    1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1711   -2.1055    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0952   -1.5475    2.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4147   -1.0950    2.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7005    1.8307    1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1775    0.5393    2.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9935   -0.8193    2.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6052    0.8386    2.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9206    0.9378    0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5721   -0.4281    0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7074   -2.7167   -0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9449   -2.7362   -0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8017   -2.5489    0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1056    0.2910   -2.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1471   -1.5532   -2.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5238   -0.6400   -1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6502    0.8877   -0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0128   -1.6783   -1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1296   -1.0412   -2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1946    1.1338   -2.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428   -0.1237   -3.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  1
 21 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  1
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 25 14  1  0
 36 27  1  0
 25 18  1  0
 38 20  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  5 43  1  6
  6 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  1
  8 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  6
 13 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  1
 15 56  1  0
 15 57  1  0
 16 58  1  6
 17 59  1  0
 19 60  1  0
 19 61  1  0
 19 62  1  0
 24 63  1  0
 24 64  1  0
 26 65  1  0
 26 66  1  0
 26 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  6
 32 76  1  0
 34 77  1  0
 34 78  1  0
 34 79  1  0
 35 80  1  0
 35 81  1  0
 35 82  1  0
 36 83  1  6
 37 84  1  0
 37 85  1  0
 38 86  1  6
 39 87  1  0
M  END


  Mrv1652307042107133D          

 87 90  0  0  0  0            999 V2000
    9.5171    0.3805    0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4049   -0.4887    0.7824 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7166   -0.6314   -0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1110    0.0180   -1.4191 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5359   -1.5176   -0.5486 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8398   -2.9594   -0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4873   -1.0579    0.4747 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3713   -1.8469    0.3916 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3030    0.3869    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437    1.0994    0.3751 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0468    1.0965    0.2968 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7805    0.3540    0.6278 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8107   -0.1400    2.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6471    1.2594    0.2708 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7293    1.5359   -1.2138 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3580    1.0632   -1.7622 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1569    1.8484   -2.8978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5207    1.3903   -0.6191 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6080    2.9154   -0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8743    0.8107   -0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762    0.7666    0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8248    1.5056    1.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5215    2.0879    2.4832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3401    1.5685    1.7552 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2684    0.8364    0.5763 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0512   -0.6315    0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7206    0.0321    0.8524 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3842   -1.2938    1.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6014    0.7651    1.8362 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9736    0.1384    1.8883 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6526   -0.0086    0.5771 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8110   -0.7629    0.7810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7778   -0.8158   -0.3630 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7704   -2.2755   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4194   -0.6595   -1.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4476   -0.1610   -0.4437 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5408   -0.7879   -1.4764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5445    0.3167   -1.8475 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7179   -0.2312   -2.7925 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0949    0.1958   -0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1847    0.1860    1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    1.4468    0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0952   -1.4045   -1.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9174   -3.1807   -0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4398   -3.2617    0.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3830   -3.5925   -1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9236   -1.2704    1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3932   -2.3481   -0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9402    1.6606   -0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1489    1.9828    1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7285   -0.5102   -0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2605    0.4865    2.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8607   -0.1415    2.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374   -1.1700    2.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8405    2.2423    0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4642    0.9001   -1.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9299    2.5810   -1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4289   -0.0228   -2.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221    1.3115   -3.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120    3.2412   -1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4992    3.2772   -0.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3476    3.3565   -0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0545    2.6349    1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    1.2322    2.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8831   -0.9822    0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8553   -1.1383    0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552   -1.0435    1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1711   -2.1055    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0952   -1.5475    2.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4147   -1.0950    2.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7005    1.8307    1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1775    0.5393    2.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9935   -0.8193    2.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6052    0.8386    2.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9206    0.9378    0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5721   -0.4281    0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7074   -2.7167   -0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9449   -2.7362   -0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8017   -2.5489    0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1056    0.2910   -2.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1471   -1.5532   -2.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5238   -0.6400   -1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6502    0.8877   -0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0128   -1.6783   -1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1296   -1.0412   -2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1946    1.1338   -2.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428   -0.1237   -3.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 21 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 25 14  1  0  0  0  0
 36 27  1  0  0  0  0
 25 18  1  0  0  0  0
 38 20  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  5 43  1  6  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  7 47  1  1  0  0  0
  8 48  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 12 51  1  6  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 14 55  1  1  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 16 58  1  6  0  0  0
 17 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 31 75  1  6  0  0  0
 32 76  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 35 80  1  0  0  0  0
 35 81  1  0  0  0  0
 35 82  1  0  0  0  0
 36 83  1  6  0  0  0
 37 84  1  0  0  0  0
 37 85  1  0  0  0  0
 38 86  1  6  0  0  0
 39 87  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0016136

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C31H48O8/c1-15(11-19(33)26(37)16(2)27(38)39-8)17-12-23(36)31(7)25-18(32)13-21-28(3,4)22(35)9-10-29(21,5)24(25)20(34)14-30(17,31)6/h15-18,21-23,26,32,35-37H,9-14H2,1-8H3/t15-,16+,17-,18+,21+,22+,23+,26+,29+,30-,31+/m1/s1

> <INCHI_KEY>
CUFBLDXHAWKOJF-SGWXKGRTSA-N

> <FORMULA>
C31H48O8

> <MOLECULAR_WEIGHT>
548.717

> <EXACT_MASS>
548.334918506

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
61.25410312731414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2S,3S,6R)-3-hydroxy-2-methyl-4-oxo-6-[(2S,5S,7R,9S,11R,12S,14R,15R)-5,9,12-trihydroxy-2,6,6,11,15-pentamethyl-17-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]heptanoate

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.1705897939999996

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.281197719085256

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.897984416271175

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8070041042939199

> <JCHEM_POLAR_SURFACE_AREA>
141.36

> <JCHEM_REFRACTIVITY>
145.8589

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S,3S,6R)-3-hydroxy-2-methyl-4-oxo-6-[(2S,5S,7R,9S,11R,12S,14R,15R)-5,9,12-trihydroxy-2,6,6,11,15-pentamethyl-17-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]heptanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       9.517   0.381   0.809  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.405  -0.489   0.782  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.717  -0.631  -0.411  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.111   0.018  -1.419  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.536  -1.518  -0.549  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.840  -2.959  -0.251  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.487  -1.058   0.475  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.371  -1.847   0.392  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.303   0.387   0.382  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.344   1.099   0.375  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.047   1.097   0.297  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.781   0.354   0.628  0.00  0.00           C+0
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HETATM   85  H   UNK     0      -4.130  -1.041  -2.372  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.195   1.134  -2.268  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.143  -0.124  -3.681  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7   43                                             
CONECT    6    5   44   45   46                                             
CONECT    7    5    8    9   47                                             
CONECT    8    7   48                                                       
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   49   50                                             
CONECT   12   11   13   14   51                                             
CONECT   13   12   52   53   54                                             
CONECT   14   12   15   25   55                                             
CONECT   15   14   16   56   57                                             
CONECT   16   15   17   18   58                                             
CONECT   17   16   59                                                       
CONECT   18   16   19   20   25                                             
CONECT   19   18   60   61   62                                             
CONECT   20   18   21   38                                                  
CONECT   21   20   22   27                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   63   64                                             
CONECT   25   24   26   14   18                                             
CONECT   26   25   65   66   67                                             
CONECT   27   21   28   29   36                                             
CONECT   28   27   68   69   70                                             
CONECT   29   27   30   71   72                                             
CONECT   30   29   31   73   74                                             
CONECT   31   30   32   33   75                                             
CONECT   32   31   76                                                       
CONECT   33   31   34   35   36                                             
CONECT   34   33   77   78   79                                             
CONECT   35   33   80   81   82                                             
CONECT   36   33   37   27   83                                             
CONECT   37   36   38   84   85                                             
CONECT   38   37   39   20   86                                             
CONECT   39   38   87                                                       
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    6                                                            
CONECT   46    6                                                            
CONECT   47    7                                                            
CONECT   48    8                                                            
CONECT   49   11                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   13                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   15                                                            
CONECT   58   16                                                            
CONECT   59   17                                                            
CONECT   60   19                                                            
CONECT   61   19                                                            
CONECT   62   19                                                            
CONECT   63   24                                                            
CONECT   64   24                                                            
CONECT   65   26                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   28                                                            
CONECT   69   28                                                            
CONECT   70   28                                                            
CONECT   71   29                                                            
CONECT   72   29                                                            
CONECT   73   30                                                            
CONECT   74   30                                                            
CONECT   75   31                                                            
CONECT   76   32                                                            
CONECT   77   34                                                            
CONECT   78   34                                                            
CONECT   79   34                                                            
CONECT   80   35                                                            
CONECT   81   35                                                            
CONECT   82   35                                                            
CONECT   83   36                                                            
CONECT   84   37                                                            
CONECT   85   37                                                            
CONECT   86   38                                                            
CONECT   87   39                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  180    0
END

RDKit          3D

87 90  0  0  0  0  0  0  0  0999 V2000
    9.5171    0.3805    0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4049   -0.4887    0.7824 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7166   -0.6314   -0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1110    0.0180   -1.4191 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5359   -1.5176   -0.5486 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8398   -2.9594   -0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4873   -1.0579    0.4747 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3713   -1.8469    0.3916 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3030    0.3869    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437    1.0994    0.3751 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0468    1.0965    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7805    0.3540    0.6278 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8107   -0.1400    2.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6471    1.2594    0.2708 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7293    1.5359   -1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580    1.0632   -1.7622 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1569    1.8484   -2.8978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5207    1.3903   -0.6191 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6080    2.9154   -0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8743    0.8107   -0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762    0.7666    0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8248    1.5056    1.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5215    2.0879    2.4832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3401    1.5685    1.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2684    0.8364    0.5763 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0512   -0.6315    0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7206    0.0321    0.8524 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3842   -1.2938    1.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6014    0.7651    1.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9736    0.1384    1.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6526   -0.0086    0.5771 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8110   -0.7629    0.7810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7778   -0.8158   -0.3630 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7704   -2.2755   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4194   -0.6595   -1.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4476   -0.1610   -0.4437 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5408   -0.7879   -1.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5445    0.3167   -1.8475 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7179   -0.2312   -2.7925 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0949    0.1958   -0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1847    0.1860    1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    1.4468    0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0952   -1.4045   -1.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9174   -3.1807   -0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4398   -3.2617    0.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3830   -3.5925   -1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9236   -1.2704    1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3932   -2.3481   -0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9402    1.6606   -0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1489    1.9828    1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7285   -0.5102   -0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2605    0.4865    2.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8607   -0.1415    2.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374   -1.1700    2.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8405    2.2423    0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4642    0.9001   -1.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9299    2.5810   -1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4289   -0.0228   -2.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221    1.3115   -3.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120    3.2412   -1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4992    3.2772   -0.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3476    3.3565   -0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0545    2.6349    1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    1.2322    2.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8831   -0.9822    0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8553   -1.1383    0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552   -1.0435    1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1711   -2.1055    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0952   -1.5475    2.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4147   -1.0950    2.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7005    1.8307    1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1775    0.5393    2.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9935   -0.8193    2.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6052    0.8386    2.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9206    0.9378    0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5721   -0.4281    0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7074   -2.7167   -0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9449   -2.7362   -0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8017   -2.5489    0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1056    0.2910   -2.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1471   -1.5532   -2.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5238   -0.6400   -1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6502    0.8877   -0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0128   -1.6783   -1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1296   -1.0412   -2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1946    1.1338   -2.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428   -0.1237   -3.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  1
 21 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  1
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 25 14  1  0
 36 27  1  0
 25 18  1  0
 38 20  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  5 43  1  6
  6 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  1
  8 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  6
 13 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  1
 15 56  1  0
 15 57  1  0
 16 58  1  6
 17 59  1  0
 19 60  1  0
 19 61  1  0
 19 62  1  0
 24 63  1  0
 24 64  1  0
 26 65  1  0
 26 66  1  0
 26 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  6
 32 76  1  0
 34 77  1  0
 34 78  1  0
 34 79  1  0
 35 80  1  0
 35 81  1  0
 35 82  1  0
 36 83  1  6
 37 84  1  0
 37 85  1  0
 38 86  1  6
 39 87  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Ganoderate XL5	Generator
Methyl (3S,6R)-3-hydroxy-2-methyl-4-oxo-6-[(2S,5S,7R,9S,11R,12S,14R,15R)-5,9,12-trihydroxy-2,6,6,11,15-pentamethyl-17-oxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]heptanoic acid	Generator

Chemical Formula

C₃₁H₄₈O₈

Average Mass

548.7170 Da

Monoisotopic Mass

548.33492 Da

IUPAC Name

methyl (2S,3S,6R)-3-hydroxy-2-methyl-4-oxo-6-[(2S,5S,7R,9S,11R,12S,14R,15R)-5,9,12-trihydroxy-2,6,6,11,15-pentamethyl-17-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]heptanoate

Traditional Name

methyl (2S,3S,6R)-3-hydroxy-2-methyl-4-oxo-6-[(2S,5S,7R,9S,11R,12S,14R,15R)-5,9,12-trihydroxy-2,6,6,11,15-pentamethyl-17-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]heptanoate

CAS Registry Number

Not Available

SMILES

COC(=O)C(C)[C@H](O)C(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O

InChI Identifier

InChI=1S/C31H48O8/c1-15(11-19(33)26(37)16(2)27(38)39-8)17-12-23(36)31(7)25-18(32)13-21-28(3,4)22(35)9-10-29(21,5)24(25)20(34)14-30(17,31)6/h15-18,21-23,26,32,35-37H,9-14H2,1-8H3/t15-,16?,17-,18+,21+,22+,23+,26+,29+,30-,31+/m1/s1

InChI Key

CUFBLDXHAWKOJF-SGWXKGRTSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Ganoderma	NPAtlas	28152606

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	2.5	ALOGPS
logP	2.17	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	12.9	ChemAxon
pKa (Strongest Basic)	-0.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	141.36 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	145.86 m³·mol⁻¹	ChemAxon
Polarizability	61.25 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

NPAtlas ID

NPA024181

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78441825

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139591343

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu LY, Yan Z, Kang J, Chen RY, Yu DQ: Three new triterpenoids from Ganoderma theaecolum. J Asian Nat Prod Res. 2017 Sep;19(9):847-853. doi: 10.1080/10286020.2016.1271793. Epub 2017 Feb 2. [PubMed:28152606 ]

Showing NP-Card for Ganoderic acid XL5 (NP0016136)

MOL for NP0016136 (Ganoderic acid XL5)

3D MOL for NP0016136 (Ganoderic acid XL5)

3D SDF for NP0016136 (Ganoderic acid XL5)

3D-SDF for NP0016136 (Ganoderic acid XL5)

PDB for NP0016136 (Ganoderic acid XL5)

3D PDB for NP0016136 (Ganoderic acid XL5)

SMILES for NP0016136 (Ganoderic acid XL5)

INCHI for NP0016136 (Ganoderic acid XL5)

Structure for NP0016136 (Ganoderic acid XL5)

3D Structure for NP0016136 (Ganoderic acid XL5)