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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:17:59 UTC

Update Date

2022-03-07 02:54:28 UTC

HMDB ID

HMDB0035336

Secondary Accession Numbers

HMDB35336

Metabolite Identification

Common Name

Ganoderic acid Mb

Description

Ganoderic acid Mb, also known as ganoderate MB, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on Ganoderic acid Mb.

Structure

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


  Mrv0541 02241209242D          

 45 48  0  0  0  0            999 V2000
   -4.2690   -2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6367   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7157   -0.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0834   -0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2924   -0.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6601   -0.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697   -0.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4739   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3158   -1.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7901   -0.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811   -0.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0553   -1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8457   -1.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2409   -0.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247   -0.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1344   -0.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8183    0.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272    0.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739    0.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3948    0.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697    0.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487    1.7790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5530    2.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3948    2.0161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6601    0.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714   -1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0594   -1.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1859   -1.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3434   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0793    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7151    0.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247    0.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1625    0.5928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6367    1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7667    1.8580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1900   -2.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4787   -3.2017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8223   -3.3597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481    1.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110   -0.9880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5061   -1.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361   -2.2525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0594   -2.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    3.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1900    2.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 27  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 44  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 45  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
M  END

HMDB0035336
     RDKit          3D
Ganoderic acid Mb
 99102  0  0  0  0  0  0  0  0999 V2000
    5.2126    2.0294    2.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0111    1.6812    1.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9115    2.6242    0.3845 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9358    0.3933    0.7580 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7434    0.0359   -0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9499   -0.7260   -1.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1249    0.1742   -1.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1802   -0.1648   -0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1445   -1.4721    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3373    0.6926   -0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3600    1.7946   -0.7246 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4014    0.2918    0.6331 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4753   -0.8030   -0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4113   -1.0989   -2.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656   -0.0432   -0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0555    1.2942   -0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5540    1.2864   -1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4568    1.5687   -2.4942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0488    2.7673   -2.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1290    3.0067   -4.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4487    3.6771   -2.1887 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091   -0.0503   -0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2882   -0.8881   -2.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3037    0.0655   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6371   -0.7104    0.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5565   -1.2146    1.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606   -0.4068    1.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -0.7266    0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0932   -2.2036    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0785   -1.0515    1.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1470   -1.8399    2.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635   -1.8450    0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1076   -2.1133    0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9375   -0.9339    0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4981   -0.3756   -0.5460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8373   -0.3635   -0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4286    0.2091   -2.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6246   -0.8713    0.0139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2945    0.1048    1.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6308   -0.0864    2.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9207    1.4531    1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8063    0.2698    1.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6265    1.0160   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2660    1.0749   -0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269    0.8673   -1.9802 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2714    2.2396    2.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7787    1.2332    3.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6320    2.9574    2.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6138    0.9502   -1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0783   -1.6130   -0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859   -0.9660   -2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1576    1.1303   -1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9863   -2.3063   -0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2888   -1.4336    1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0974   -1.6323    0.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2257    0.8718    0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534   -1.7053   -0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9375   -2.0659   -2.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9807   -0.3324   -2.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4420   -1.1599   -2.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7806    0.2066    0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360    1.5278   -1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2880    2.1596   -0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1386    2.0877   -0.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0050    3.6438   -4.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8293    3.5207   -4.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101    2.0482   -4.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906   -1.8283   -1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3440   -1.1840   -2.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0646   -0.3482   -2.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4202   -2.3028    1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8728   -0.9865    2.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5052   -0.5938    2.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301   -2.6332   -0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0756   -2.6236   -0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5383   -2.5911    0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8736   -1.2602    3.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3471   -2.6353    2.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0873   -2.3982    2.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1371   -2.8445    0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4980   -1.4326   -0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2802   -2.9495    1.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5184   -2.5389   -0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8296   -1.3180    1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5768   -0.6520   -2.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7725    0.9915   -2.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4238    0.6403   -1.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4758    0.5887    3.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7950    0.1523    3.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0467   -1.1213    3.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9664    1.3998    1.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0397    1.5520    0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4381    2.2919    1.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4282    0.8606    2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3914    0.6137   -0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9960    2.0683    0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8521    2.0915   -0.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3236    0.5809   -2.2199 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  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  5 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 17 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 25 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 34 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 28 15  1  0
 42 30  1  0
 28 22  1  0
 44 24  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  0
  9 53  1  0
  9 54  1  0
  9 55  1  0
 12 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  0
 20 65  1  0
 20 66  1  0
 20 67  1  0
 23 68  1  0
 23 69  1  0
 23 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
 31 78  1  0
 31 79  1  0
 31 80  1  0
 32 81  1  0
 32 82  1  0
 33 83  1  0
 33 84  1  0
 34 85  1  0
 37 86  1  0
 37 87  1  0
 37 88  1  0
 40 89  1  0
 40 90  1  0
 40 91  1  0
 41 92  1  0
 41 93  1  0
 41 94  1  0
 42 95  1  0
 43 96  1  0
 43 97  1  0
 44 98  1  0
 45 99  1  0
M  END


  Mrv0541 02241209242D          

 45 48  0  0  0  0            999 V2000
   -4.2690   -2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6367   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7157   -0.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0834   -0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2924   -0.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6601   -0.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697   -0.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4739   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3158   -1.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7901   -0.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811   -0.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0553   -1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8457   -1.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2409   -0.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247   -0.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1344   -0.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8183    0.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272    0.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739    0.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3948    0.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697    0.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487    1.7790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5530    2.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3948    2.0161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6601    0.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714   -1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0594   -1.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1859   -1.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3434   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0793    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7151    0.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247    0.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1625    0.5928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6367    1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7667    1.8580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1900   -2.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4787   -3.2017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8223   -3.3597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481    1.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110   -0.9880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5061   -1.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361   -2.2525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0594   -2.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    3.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1900    2.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 27  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 44  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 45  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035336

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C(C\C=C(/C)C(O)=O)OC(C)=O)C1CC(OC(C)=O)C2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3O

> <INCHI_IDENTIFIER>
InChI=1S/C36H54O9/c1-19(32(41)42)11-12-27(43-21(3)37)20(2)25-17-30(45-23(5)39)36(10)31-24(13-16-35(25,36)9)34(8)15-14-29(44-22(4)38)33(6,7)28(34)18-26(31)40/h11,20,25-30,40H,12-18H2,1-10H3,(H,41,42)/b19-11+

> <INCHI_KEY>
CJPRYGHXZADIKU-YBFXNURJSA-N

> <FORMULA>
C36H54O9

> <MOLECULAR_WEIGHT>
630.8086

> <EXACT_MASS>
630.376783326

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
69.93674080851976

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-5-(acetyloxy)-6-[5,12-bis(acetyloxy)-9-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
4.4513544199999995

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.57359184052629

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.416203710897265

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9853109289670208

> <JCHEM_POLAR_SURFACE_AREA>
136.43

> <JCHEM_REFRACTIVITY>
168.33990000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-5-(acetyloxy)-6-[5,12-bis(acetyloxy)-9-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035336
     RDKit          3D
Ganoderic acid Mb
 99102  0  0  0  0  0  0  0  0999 V2000
    5.2126    2.0294    2.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0111    1.6812    1.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9115    2.6242    0.3845 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9358    0.3933    0.7580 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7434    0.0359   -0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9499   -0.7260   -1.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1249    0.1742   -1.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1802   -0.1648   -0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1445   -1.4721    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3373    0.6926   -0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3600    1.7946   -0.7246 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4014    0.2918    0.6331 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4753   -0.8030   -0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4113   -1.0989   -2.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656   -0.0432   -0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0555    1.2942   -0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5540    1.2864   -1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4568    1.5687   -2.4942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0488    2.7673   -2.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1290    3.0067   -4.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4487    3.6771   -2.1887 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091   -0.0503   -0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2882   -0.8881   -2.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3037    0.0655   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6371   -0.7104    0.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5565   -1.2146    1.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606   -0.4068    1.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -0.7266    0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0932   -2.2036    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0785   -1.0515    1.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1470   -1.8399    2.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635   -1.8450    0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1076   -2.1133    0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9375   -0.9339    0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4981   -0.3756   -0.5460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8373   -0.3635   -0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4286    0.2091   -2.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6246   -0.8713    0.0139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2945    0.1048    1.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6308   -0.0864    2.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9207    1.4531    1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8063    0.2698    1.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6265    1.0160   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2660    1.0749   -0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269    0.8673   -1.9802 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2714    2.2396    2.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7787    1.2332    3.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6320    2.9574    2.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6138    0.9502   -1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0783   -1.6130   -0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859   -0.9660   -2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1576    1.1303   -1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9863   -2.3063   -0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2888   -1.4336    1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0974   -1.6323    0.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2257    0.8718    0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534   -1.7053   -0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9375   -2.0659   -2.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9807   -0.3324   -2.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4420   -1.1599   -2.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7806    0.2066    0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360    1.5278   -1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2880    2.1596   -0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1386    2.0877   -0.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0050    3.6438   -4.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8293    3.5207   -4.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101    2.0482   -4.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906   -1.8283   -1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3440   -1.1840   -2.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0646   -0.3482   -2.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4202   -2.3028    1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8728   -0.9865    2.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828    0.6592    1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5052   -0.5938    2.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301   -2.6332   -0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0756   -2.6236   -0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5383   -2.5911    0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8736   -1.2602    3.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3471   -2.6353    2.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0873   -2.3982    2.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1371   -2.8445    0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4980   -1.4326   -0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2802   -2.9495    1.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5184   -2.5389   -0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8296   -1.3180    1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5768   -0.6520   -2.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7725    0.9915   -2.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4238    0.6403   -1.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4758    0.5887    3.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7950    0.1523    3.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0467   -1.1213    3.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9664    1.3998    1.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0397    1.5520    0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4381    2.2919    1.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4282    0.8606    2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3914    0.6137   -0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9960    2.0683    0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8521    2.0915   -0.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3236    0.5809   -2.2199 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  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  5 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 17 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 25 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 34 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 28 15  1  0
 42 30  1  0
 28 22  1  0
 44 24  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  0
  9 53  1  0
  9 54  1  0
  9 55  1  0
 12 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  0
 20 65  1  0
 20 66  1  0
 20 67  1  0
 23 68  1  0
 23 69  1  0
 23 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
 31 78  1  0
 31 79  1  0
 31 80  1  0
 32 81  1  0
 32 82  1  0
 33 83  1  0
 33 84  1  0
 34 85  1  0
 37 86  1  0
 37 87  1  0
 37 88  1  0
 40 89  1  0
 40 90  1  0
 40 91  1  0
 41 92  1  0
 41 93  1  0
 41 94  1  0
 42 95  1  0
 43 96  1  0
 43 97  1  0
 44 98  1  0
 45 99  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -7.969  -3.910   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.789  -2.877   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.936  -1.400   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.756  -0.515   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.279  -1.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.099  -0.221   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.623  -0.663   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.885  -1.992   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.589  -2.139   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.475  -0.958   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.951  -1.400   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.837  -2.582   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.312  -2.729   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.050  -1.400   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.459  -0.074   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.984  -0.221   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.394   1.254   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.917   1.549   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.885   0.369   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.737   0.664   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.623   1.844   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.771   3.321   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.032   4.649   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.737   3.763   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.099   1.254   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.427  -2.582   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.444  -3.172   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.214  -2.139   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.508  -2.877   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.148   1.992   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.935   0.516   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.459   1.549   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.903   1.107   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.789   2.582   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.165   3.468   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -7.821  -5.385   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -6.494  -5.977   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -9.002  -6.271   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       1.770   3.173   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       7.674  -1.844   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.411  -3.172   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.787  -4.205   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       9.444  -4.795   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.001   6.271   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.821   4.206   0.000  0.00  0.00           C+0
CONECT    1    2   27   36                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   33                                                  
CONECT    5    4    6   26                                                  
CONECT    6    5    7   25                                                  
CONECT    7    6    8   20   28                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12   16   29                                             
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   40                                                  
CONECT   15   14   16   31   32                                             
CONECT   16   11   15   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   39                                                  
CONECT   19   10   18   20                                                  
CONECT   20    7   19   21   30                                             
CONECT   21   20   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   44                                                  
CONECT   24   23                                                            
CONECT   25    6   21                                                       
CONECT   26    5                                                            
CONECT   27    1                                                            
CONECT   28    7                                                            
CONECT   29   11                                                            
CONECT   30   20                                                            
CONECT   31   15                                                            
CONECT   32   15                                                            
CONECT   33    4   34                                                       
CONECT   34   33   35   45                                                  
CONECT   35   34                                                            
CONECT   36    1   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   18                                                            
CONECT   40   14   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   23                                                            
CONECT   45   34                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

COMPND    HMDB0035336
HETATM    1  C1  UNL     1       5.213   2.029   2.654  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.011   1.681   1.200  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.911   2.624   0.384  1.00  0.00           O  
HETATM    4  O2  UNL     1       4.936   0.393   0.758  1.00  0.00           O  
HETATM    5  C3  UNL     1       4.743   0.036  -0.586  1.00  0.00           C  
HETATM    6  C4  UNL     1       5.950  -0.726  -1.126  1.00  0.00           C  
HETATM    7  C5  UNL     1       7.125   0.174  -1.005  1.00  0.00           C  
HETATM    8  C6  UNL     1       8.180  -0.165  -0.272  1.00  0.00           C  
HETATM    9  C7  UNL     1       8.145  -1.472   0.420  1.00  0.00           C  
HETATM   10  C8  UNL     1       9.337   0.693  -0.137  1.00  0.00           C  
HETATM   11  O3  UNL     1       9.360   1.795  -0.725  1.00  0.00           O  
HETATM   12  O4  UNL     1      10.401   0.292   0.633  1.00  0.00           O  
HETATM   13  C9  UNL     1       3.475  -0.803  -0.771  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.411  -1.099  -2.232  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.366  -0.043  -0.167  1.00  0.00           C  
HETATM   16  C12 UNL     1       2.055   1.294  -0.745  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.554   1.286  -1.105  1.00  0.00           C  
HETATM   18  O5  UNL     1       0.457   1.569  -2.494  1.00  0.00           O  
HETATM   19  C14 UNL     1      -0.049   2.767  -2.936  1.00  0.00           C  
HETATM   20  C15 UNL     1      -0.129   3.007  -4.421  1.00  0.00           C  
HETATM   21  O6  UNL     1      -0.449   3.677  -2.189  1.00  0.00           O  
HETATM   22  C16 UNL     1       0.009  -0.050  -0.758  1.00  0.00           C  
HETATM   23  C17 UNL     1      -0.288  -0.888  -2.001  1.00  0.00           C  
HETATM   24  C18 UNL     1      -1.304   0.065  -0.073  1.00  0.00           C  
HETATM   25  C19 UNL     1      -1.637  -0.710   0.953  1.00  0.00           C  
HETATM   26  C20 UNL     1      -0.557  -1.215   1.835  1.00  0.00           C  
HETATM   27  C21 UNL     1       0.661  -0.407   1.551  1.00  0.00           C  
HETATM   28  C22 UNL     1       1.073  -0.727   0.097  1.00  0.00           C  
HETATM   29  C23 UNL     1       1.093  -2.204   0.002  1.00  0.00           C  
HETATM   30  C24 UNL     1      -3.078  -1.051   1.197  1.00  0.00           C  
HETATM   31  C25 UNL     1      -3.147  -1.840   2.464  1.00  0.00           C  
HETATM   32  C26 UNL     1      -3.663  -1.845   0.077  1.00  0.00           C  
HETATM   33  C27 UNL     1      -5.108  -2.113   0.307  1.00  0.00           C  
HETATM   34  C28 UNL     1      -5.937  -0.934   0.651  1.00  0.00           C  
HETATM   35  O7  UNL     1      -6.498  -0.376  -0.546  1.00  0.00           O  
HETATM   36  C29 UNL     1      -7.837  -0.363  -0.826  1.00  0.00           C  
HETATM   37  C30 UNL     1      -8.429   0.209  -2.057  1.00  0.00           C  
HETATM   38  O8  UNL     1      -8.625  -0.871   0.014  1.00  0.00           O  
HETATM   39  C31 UNL     1      -5.295   0.105   1.494  1.00  0.00           C  
HETATM   40  C32 UNL     1      -5.631  -0.086   2.959  1.00  0.00           C  
HETATM   41  C33 UNL     1      -5.921   1.453   1.100  1.00  0.00           C  
HETATM   42  C34 UNL     1      -3.806   0.270   1.266  1.00  0.00           C  
HETATM   43  C35 UNL     1      -3.626   1.016  -0.002  1.00  0.00           C  
HETATM   44  C36 UNL     1      -2.266   1.075  -0.590  1.00  0.00           C  
HETATM   45  O9  UNL     1      -2.427   0.867  -1.980  1.00  0.00           O  
HETATM   46  H1  UNL     1       6.271   2.240   2.875  1.00  0.00           H  
HETATM   47  H2  UNL     1       4.779   1.233   3.295  1.00  0.00           H  
HETATM   48  H3  UNL     1       4.632   2.957   2.832  1.00  0.00           H  
HETATM   49  H4  UNL     1       4.614   0.950  -1.189  1.00  0.00           H  
HETATM   50  H5  UNL     1       6.078  -1.613  -0.479  1.00  0.00           H  
HETATM   51  H6  UNL     1       5.786  -0.966  -2.174  1.00  0.00           H  
HETATM   52  H7  UNL     1       7.158   1.130  -1.508  1.00  0.00           H  
HETATM   53  H8  UNL     1       7.986  -2.306  -0.298  1.00  0.00           H  
HETATM   54  H9  UNL     1       7.289  -1.434   1.146  1.00  0.00           H  
HETATM   55  H10 UNL     1       9.097  -1.632   0.954  1.00  0.00           H  
HETATM   56  H11 UNL     1      11.226   0.872   0.765  1.00  0.00           H  
HETATM   57  H12 UNL     1       3.653  -1.705  -0.146  1.00  0.00           H  
HETATM   58  H13 UNL     1       3.937  -2.066  -2.492  1.00  0.00           H  
HETATM   59  H14 UNL     1       3.981  -0.332  -2.844  1.00  0.00           H  
HETATM   60  H15 UNL     1       2.442  -1.160  -2.697  1.00  0.00           H  
HETATM   61  H16 UNL     1       2.781   0.207   0.885  1.00  0.00           H  
HETATM   62  H17 UNL     1       2.636   1.528  -1.662  1.00  0.00           H  
HETATM   63  H18 UNL     1       2.288   2.160  -0.062  1.00  0.00           H  
HETATM   64  H19 UNL     1       0.139   2.088  -0.466  1.00  0.00           H  
HETATM   65  H20 UNL     1      -1.005   3.644  -4.611  1.00  0.00           H  
HETATM   66  H21 UNL     1       0.829   3.521  -4.689  1.00  0.00           H  
HETATM   67  H22 UNL     1      -0.210   2.048  -4.961  1.00  0.00           H  
HETATM   68  H23 UNL     1       0.291  -1.828  -1.965  1.00  0.00           H  
HETATM   69  H24 UNL     1      -1.344  -1.184  -2.087  1.00  0.00           H  
HETATM   70  H25 UNL     1       0.065  -0.348  -2.920  1.00  0.00           H  
HETATM   71  H26 UNL     1      -0.420  -2.303   1.809  1.00  0.00           H  
HETATM   72  H27 UNL     1      -0.873  -0.987   2.898  1.00  0.00           H  
HETATM   73  H28 UNL     1       0.383   0.659   1.569  1.00  0.00           H  
HETATM   74  H29 UNL     1       1.505  -0.594   2.233  1.00  0.00           H  
HETATM   75  H30 UNL     1       1.730  -2.633  -0.785  1.00  0.00           H  
HETATM   76  H31 UNL     1       0.076  -2.624  -0.129  1.00  0.00           H  
HETATM   77  H32 UNL     1       1.538  -2.591   0.966  1.00  0.00           H  
HETATM   78  H33 UNL     1      -2.874  -1.260   3.373  1.00  0.00           H  
HETATM   79  H34 UNL     1      -2.347  -2.635   2.389  1.00  0.00           H  
HETATM   80  H35 UNL     1      -4.087  -2.398   2.607  1.00  0.00           H  
HETATM   81  H36 UNL     1      -3.137  -2.845   0.080  1.00  0.00           H  
HETATM   82  H37 UNL     1      -3.498  -1.433  -0.925  1.00  0.00           H  
HETATM   83  H38 UNL     1      -5.280  -2.950   1.047  1.00  0.00           H  
HETATM   84  H39 UNL     1      -5.518  -2.539  -0.658  1.00  0.00           H  
HETATM   85  H40 UNL     1      -6.830  -1.318   1.230  1.00  0.00           H  
HETATM   86  H41 UNL     1      -8.577  -0.652  -2.762  1.00  0.00           H  
HETATM   87  H42 UNL     1      -7.773   0.991  -2.492  1.00  0.00           H  
HETATM   88  H43 UNL     1      -9.424   0.640  -1.815  1.00  0.00           H  
HETATM   89  H44 UNL     1      -6.476   0.589   3.286  1.00  0.00           H  
HETATM   90  H45 UNL     1      -4.795   0.152   3.631  1.00  0.00           H  
HETATM   91  H46 UNL     1      -6.047  -1.121   3.140  1.00  0.00           H  
HETATM   92  H47 UNL     1      -6.966   1.400   1.524  1.00  0.00           H  
HETATM   93  H48 UNL     1      -6.040   1.552   0.022  1.00  0.00           H  
HETATM   94  H49 UNL     1      -5.438   2.292   1.610  1.00  0.00           H  
HETATM   95  H50 UNL     1      -3.428   0.861   2.146  1.00  0.00           H  
HETATM   96  H51 UNL     1      -4.391   0.614  -0.730  1.00  0.00           H  
HETATM   97  H52 UNL     1      -3.996   2.068   0.185  1.00  0.00           H  
HETATM   98  H53 UNL     1      -1.852   2.092  -0.480  1.00  0.00           H  
HETATM   99  H54 UNL     1      -3.324   0.581  -2.220  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   13   49
CONECT    6    7   50   51
CONECT    7    8    8   52
CONECT    8    9   10
CONECT    9   53   54   55
CONECT   10   11   11   12
CONECT   12   56
CONECT   13   14   15   57
CONECT   14   58   59   60
CONECT   15   16   28   61
CONECT   16   17   62   63
CONECT   17   18   22   64
CONECT   18   19
CONECT   19   20   21   21
CONECT   20   65   66   67
CONECT   22   23   24   28
CONECT   23   68   69   70
CONECT   24   25   25   44
CONECT   25   26   30
CONECT   26   27   71   72
CONECT   27   28   73   74
CONECT   28   29
CONECT   29   75   76   77
CONECT   30   31   32   42
CONECT   31   78   79   80
CONECT   32   33   81   82
CONECT   33   34   83   84
CONECT   34   35   39   85
CONECT   35   36
CONECT   36   37   38   38
CONECT   37   86   87   88
CONECT   39   40   41   42
CONECT   40   89   90   91
CONECT   41   92   93   94
CONECT   42   43   95
CONECT   43   44   96   97
CONECT   44   45   98
CONECT   45   99
END

HMDB0035336
     RDKit          3D
Ganoderic acid Mb
 99102  0  0  0  0  0  0  0  0999 V2000
    5.2126    2.0294    2.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0111    1.6812    1.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9115    2.6242    0.3845 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9358    0.3933    0.7580 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7434    0.0359   -0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9499   -0.7260   -1.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1249    0.1742   -1.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1802   -0.1648   -0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1445   -1.4721    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3373    0.6926   -0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3600    1.7946   -0.7246 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4014    0.2918    0.6331 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4753   -0.8030   -0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4113   -1.0989   -2.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656   -0.0432   -0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0555    1.2942   -0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5540    1.2864   -1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4568    1.5687   -2.4942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0488    2.7673   -2.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1290    3.0067   -4.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4487    3.6771   -2.1887 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091   -0.0503   -0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2882   -0.8881   -2.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3037    0.0655   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6371   -0.7104    0.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5565   -1.2146    1.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606   -0.4068    1.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -0.7266    0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0932   -2.2036    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0785   -1.0515    1.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1470   -1.8399    2.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635   -1.8450    0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1076   -2.1133    0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9375   -0.9339    0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4981   -0.3756   -0.5460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8373   -0.3635   -0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4286    0.2091   -2.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6246   -0.8713    0.0139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2945    0.1048    1.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6308   -0.0864    2.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9207    1.4531    1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8063    0.2698    1.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6265    1.0160   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2660    1.0749   -0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269    0.8673   -1.9802 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2714    2.2396    2.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7787    1.2332    3.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6320    2.9574    2.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6138    0.9502   -1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0783   -1.6130   -0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859   -0.9660   -2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1576    1.1303   -1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9863   -2.3063   -0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2888   -1.4336    1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0974   -1.6323    0.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2257    0.8718    0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534   -1.7053   -0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9375   -2.0659   -2.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9807   -0.3324   -2.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4420   -1.1599   -2.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7806    0.2066    0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360    1.5278   -1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2880    2.1596   -0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1386    2.0877   -0.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0050    3.6438   -4.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8293    3.5207   -4.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101    2.0482   -4.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906   -1.8283   -1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3440   -1.1840   -2.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0646   -0.3482   -2.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4202   -2.3028    1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8728   -0.9865    2.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828    0.6592    1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5052   -0.5938    2.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301   -2.6332   -0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0756   -2.6236   -0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5383   -2.5911    0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8736   -1.2602    3.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3471   -2.6353    2.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0873   -2.3982    2.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1371   -2.8445    0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4980   -1.4326   -0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2802   -2.9495    1.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5184   -2.5389   -0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8296   -1.3180    1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5768   -0.6520   -2.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7725    0.9915   -2.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4238    0.6403   -1.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4758    0.5887    3.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7950    0.1523    3.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0467   -1.1213    3.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9664    1.3998    1.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0397    1.5520    0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4381    2.2919    1.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4282    0.8606    2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3914    0.6137   -0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9960    2.0683    0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8521    2.0915   -0.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3236    0.5809   -2.2199 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  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ganoderate MB	Generator
3a,15a,22S-Triacetoxy-7a-hydroxylanosta-8,24E-dien-26-Oic acid	HMDB
Ganoderic acid o?	HMDB
(2E)-5-(Acetyloxy)-6-[5,12-bis(acetyloxy)-9-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoate	Generator

Chemical Formula

C₃₆H₅₄O₉

Average Molecular Weight

630.8086

Monoisotopic Molecular Weight

630.376783326

IUPAC Name

(2E)-5-(acetyloxy)-6-[5,12-bis(acetyloxy)-9-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid

Traditional Name

(2E)-5-(acetyloxy)-6-[5,12-bis(acetyloxy)-9-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid

CAS Registry Number

Not Available

SMILES

CC(C(C\C=C(/C)C(O)=O)OC(C)=O)C1CC(OC(C)=O)C2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3O

InChI Identifier

InChI=1S/C36H54O9/c1-19(32(41)42)11-12-27(43-21(3)37)20(2)25-17-30(45-23(5)39)36(10)31-24(13-16-35(25,36)9)34(8)15-14-29(44-22(4)38)33(6,7)28(34)18-26(31)40/h11,20,25-30,40H,12-18H2,1-10H3,(H,41,42)/b19-11+

InChI Key

CJPRYGHXZADIKU-YBFXNURJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Hydroxy bile acid, alcohol, or derivatives
Monohydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid ester
Steroid acid
Hydroxysteroid
7-hydroxysteroid
Steroid
Tetracarboxylic acid or derivatives
Carboxylic acid ester
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0035336)

Source

Exogenous

Exogenous (HMDB: HMDB0035336)

Endogenous (HMDB: HMDB0035336)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	156 - 158 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0011 g/L	ALOGPS
logP	5.35	ALOGPS
logP	4.45	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	4.42	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	136.43 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	168.34 m³·mol⁻¹	ChemAxon
Polarizability	69.94 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	242.595	31661259
DarkChem	[M-H]-	238.204	31661259
DeepCCS	[M-2H]-	269.652	30932474
DeepCCS	[M+Na]+	244.049	30932474
AllCCS	[M+H]+	244.5	32859911
AllCCS	[M+H-H2O]+	243.6	32859911
AllCCS	[M+NH4]+	245.3	32859911
AllCCS	[M+Na]+	245.5	32859911
AllCCS	[M-H]-	239.9	32859911
AllCCS	[M+Na-2H]-	244.2	32859911
AllCCS	[M+HCOO]-	249.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.43 minutes	32390414
Predicted by Siyang on May 30, 2022	19.7939 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.85 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	55.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3848.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	210.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	262.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	161.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	179.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	858.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	798.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	122.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1619.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	752.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2256.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	555.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	597.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	154.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	259.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	10.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ganoderic acid Mb	CC(C(C\C=C(/C)C(O)=O)OC(C)=O)C1CC(OC(C)=O)C2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3O	4907.4	Standard polar	33892256
Ganoderic acid Mb	CC(C(C\C=C(/C)C(O)=O)OC(C)=O)C1CC(OC(C)=O)C2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3O	3782.8	Standard non polar	33892256
Ganoderic acid Mb	CC(C(C\C=C(/C)C(O)=O)OC(C)=O)C1CC(OC(C)=O)C2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3O	4200.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ganoderic acid Mb,1TMS,isomer #1	CC(=O)OC(C/C=C(\C)C(=O)O[Si](C)(C)C)C(C)C1CC(OC(C)=O)C2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3O	4133.7	Semi standard non polar	33892256
Ganoderic acid Mb,1TMS,isomer #2	CC(=O)OC(C/C=C(\C)C(=O)O)C(C)C1CC(OC(C)=O)C2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3O[Si](C)(C)C	4194.4	Semi standard non polar	33892256
Ganoderic acid Mb,2TMS,isomer #1	CC(=O)OC(C/C=C(\C)C(=O)O[Si](C)(C)C)C(C)C1CC(OC(C)=O)C2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3O[Si](C)(C)C	4024.3	Semi standard non polar	33892256
Ganoderic acid Mb,1TBDMS,isomer #1	CC(=O)OC(C/C=C(\C)C(=O)O[Si](C)(C)C(C)(C)C)C(C)C1CC(OC(C)=O)C2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3O	4395.4	Semi standard non polar	33892256
Ganoderic acid Mb,1TBDMS,isomer #2	CC(=O)OC(C/C=C(\C)C(=O)O)C(C)C1CC(OC(C)=O)C2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	4461.5	Semi standard non polar	33892256
Ganoderic acid Mb,2TBDMS,isomer #1	CC(=O)OC(C/C=C(\C)C(=O)O[Si](C)(C)C(C)(C)C)C(C)C1CC(OC(C)=O)C2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	4526.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid Mb GC-MS (Non-derivatized) - 70eV, Positive	splash10-007o-1000292000-51c133ae6bf1a8481f9b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid Mb GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid Mb GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid Mb GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid Mb GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid Mb GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid Mb GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid Mb GC-MS ("Ganoderic acid Mb,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-11-02	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Mb 10V, Positive-QTOF	splash10-0239-0000093000-f20878ebc667bfb83c41	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Mb 20V, Positive-QTOF	splash10-0fmi-0000090000-ab6526f46bad9c60f209	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Mb 40V, Positive-QTOF	splash10-009f-0000090000-369b7c24dc30e5eb51ec	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Mb 10V, Negative-QTOF	splash10-00n0-1000094000-3a2faf26b37564b189db	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Mb 20V, Negative-QTOF	splash10-0170-1000091000-358aa0b5c4ec9a501c8a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Mb 40V, Negative-QTOF	splash10-0006-2000090000-b35b55c6f2bc449f0498	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Mb 10V, Negative-QTOF	splash10-0a6r-9000053000-4f38c5103b85163a58a1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Mb 20V, Negative-QTOF	splash10-0a4i-9000020000-47b3149954666b35108a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Mb 40V, Negative-QTOF	splash10-0a6u-9700000000-0e242d1b5854f46a3536	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Mb 10V, Positive-QTOF	splash10-0ir0-0100091000-3fcec4d4cb897b13c563	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Mb 20V, Positive-QTOF	splash10-004i-0200290000-95d03eede5053ea28779	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Mb 40V, Positive-QTOF	splash10-014i-7809510000-ea803fe6f9490011709e	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014008

KNApSAcK ID

Not Available

Chemspider ID

74886418

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13916716

PDB ID

Not Available

ChEBI ID

188098

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Ganoderic acid Mb (HMDB0035336)

MOL for HMDB0035336 (Ganoderic acid Mb)

3D MOL for HMDB0035336 (Ganoderic acid Mb)

3D SDF for HMDB0035336 (Ganoderic acid Mb)

3D-SDF for HMDB0035336 (Ganoderic acid Mb)

PDB for HMDB0035336 (Ganoderic acid Mb)

3D PDB for HMDB0035336 (Ganoderic acid Mb)

SMILES for HMDB0035336 (Ganoderic acid Mb)

INCHI for HMDB0035336 (Ganoderic acid Mb)

Structure for HMDB0035336 (Ganoderic acid Mb)

3D Structure for HMDB0035336 (Ganoderic acid Mb)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra