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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:53:36 UTC

Update Date

2022-03-07 02:53:35 UTC

HMDB ID

HMDB0033078

Secondary Accession Numbers

HMDB33078

Metabolite Identification

Common Name

Ganoderic acid W

Description

Formononetin 7-(6''-methylmalonylglucoside) belongs to the class of organic compounds known as scalarane sesterterpenoids. These are sesterterpenoids with a structure based on the scalarane backbone. Scalarane is a tetracyclic compound, which is similar the homoandrostane with five methyl groups at the 4-, 4-, 8-, 17-, 17a-positions. Formononetin 7-(6''-methylmalonylglucoside) is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 05061306542D          

 41 44  0  0  0  0            999 V2000
    2.1583   -2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170   -2.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1435    0.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1603    2.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4231    0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4206    0.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3344   -1.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185   -2.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6563    0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238   -2.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302   -1.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934   -2.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5223   -1.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9587   -1.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102   -1.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245   -0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3632    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474   -1.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998   -2.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3314    0.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1334    1.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8026   -0.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538   -1.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5511    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8950   -0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2390   -0.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2708   -0.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4889   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7071    0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6147   -0.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1784   -1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587   -0.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7996    0.9991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4060    0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0193    1.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3284   -3.8573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9952   -4.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0511   -0.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8341    0.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 19  1  1  0  0  0  0
 19 11  1  0  0  0  0
 20  2  1  0  0  0  0
 20 12  2  0  0  0  0
 21  3  1  0  0  0  0
 22  4  1  0  0  0  0
 23 13  1  0  0  0  0
 24 17  1  0  0  0  0
 24 19  1  0  0  0  0
 25 18  1  0  0  0  0
 26 18  1  0  0  0  0
 27 14  1  0  0  0  0
 28 17  1  0  0  0  0
 29 23  2  0  0  0  0
 29 25  1  0  0  0  0
 30 20  1  0  0  0  0
 31  5  1  0  0  0  0
 31  6  1  0  0  0  0
 31 26  1  0  0  0  0
 31 27  1  0  0  0  0
 32  7  1  0  0  0  0
 32 15  1  0  0  0  0
 32 23  1  0  0  0  0
 32 26  1  0  0  0  0
 33  8  1  0  0  0  0
 33 16  1  0  0  0  0
 33 24  1  0  0  0  0
 34  9  1  0  0  0  0
 34 28  1  0  0  0  0
 34 29  1  0  0  0  0
 34 33  1  0  0  0  0
 35 21  2  0  0  0  0
 36 22  2  0  0  0  0
 37 25  1  0  0  0  0
 38 30  2  0  0  0  0
 39 30  1  0  0  0  0
 40 21  1  0  0  0  0
 40 27  1  0  0  0  0
 41 22  1  0  0  0  0
 41 28  1  0  0  0  0
M  END

HMDB0033078
     RDKit          3D
Ganoderic acid W
 93 96  0  0  0  0  0  0  0  0999 V2000
    7.2688    2.7571   -2.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5514    1.5762   -2.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0976    0.4400   -2.3796 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2749    1.6768   -1.8849 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5649    0.5711   -1.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4005    0.3132   -2.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2202   -0.3536   -1.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8453    0.4436   -0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5559    1.8726   -0.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6231   -0.0852    0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5859   -1.0599    1.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8497   -1.4681    1.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9715   -2.8767    1.8602 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0966   -0.9865    1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9942    0.4094    0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2777    0.9124    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3867    0.2116    0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4490    2.3949    0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6752   -1.7377    1.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4562   -2.4836    2.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0810   -2.7996    0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1438   -2.8925   -0.4630 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5094   -4.0664   -0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4856   -4.0936   -1.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2510   -5.0995   -0.1386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4643   -2.4647    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9703   -1.5461    1.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2589   -0.8905    0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8129    0.0226    1.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3477   -0.4005   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5891    0.2744   -1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9981    1.5353   -0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8861    2.7326   -1.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3742    3.9476   -0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2926    2.8805   -2.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8399    1.9524   -2.9612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2120    4.1534   -2.8497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8560   -0.7876    1.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0118   -0.5628    3.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4944    0.5246    1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154    0.4686   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5319    3.5623   -3.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9614    3.1205   -2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7706    2.5029   -3.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2652   -0.3093   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7006   -0.3849   -3.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0485    1.2294   -2.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3727   -0.2626   -2.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3991   -1.4101   -1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9137    1.8162   -1.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    2.3797   -1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1310    2.5000   -0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8924   -1.0365    2.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4213   -1.7145    0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9219   -1.0817    1.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6947    1.0582    1.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4942   -0.8333    0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2975    0.4242    1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3317    0.7237    0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5673    2.8298    0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3096    2.6095    1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7136    2.9647   -0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0702   -3.5267    2.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816   -2.6941    3.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2866   -2.0486    3.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1515   -3.8188    1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2811   -3.2649   -2.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5280   -3.8936   -1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4361   -5.0526   -2.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1370   -3.3743    0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5957    4.7481   -0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5583    4.2045    0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9932    4.6183   -3.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6592   -1.2572    3.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0047   -0.5060    3.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4246    0.4764    3.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2551    1.2904    1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460    0.9811    1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1924   -0.0485   -0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6236    1.5482   -0.4591 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  1  0
  8  9  1  0
  8 10  1  0
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 12 14  1  0
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 16 18  1  0
 11 19  1  0
 19 20  1  0
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 16  5  1  0
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 15  8  1  0
 41 10  1  0
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 40 90  1  0
 40 91  1  0
 41 92  1  0
 41 93  1  0
M  END


  Mrv0541 05061306542D          

 41 44  0  0  0  0            999 V2000
    2.1583   -2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170   -2.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1435    0.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1603    2.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4231    0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4206    0.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3344   -1.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185   -2.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6563    0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238   -2.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302   -1.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934   -2.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5223   -1.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9587   -1.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102   -1.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245   -0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3632    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474   -1.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998   -2.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3314    0.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1334    1.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8026   -0.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538   -1.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5511    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8950   -0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2390   -0.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2708   -0.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4889   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7071    0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6147   -0.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1784   -1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587   -0.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7996    0.9991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4060    0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0193    1.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3284   -3.8573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9952   -4.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0511   -0.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8341    0.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 19  1  1  0  0  0  0
 19 11  1  0  0  0  0
 20  2  1  0  0  0  0
 20 12  2  0  0  0  0
 21  3  1  0  0  0  0
 22  4  1  0  0  0  0
 23 13  1  0  0  0  0
 24 17  1  0  0  0  0
 24 19  1  0  0  0  0
 25 18  1  0  0  0  0
 26 18  1  0  0  0  0
 27 14  1  0  0  0  0
 28 17  1  0  0  0  0
 29 23  2  0  0  0  0
 29 25  1  0  0  0  0
 30 20  1  0  0  0  0
 31  5  1  0  0  0  0
 31  6  1  0  0  0  0
 31 26  1  0  0  0  0
 31 27  1  0  0  0  0
 32  7  1  0  0  0  0
 32 15  1  0  0  0  0
 32 23  1  0  0  0  0
 32 26  1  0  0  0  0
 33  8  1  0  0  0  0
 33 16  1  0  0  0  0
 33 24  1  0  0  0  0
 34  9  1  0  0  0  0
 34 28  1  0  0  0  0
 34 29  1  0  0  0  0
 34 33  1  0  0  0  0
 35 21  2  0  0  0  0
 36 22  2  0  0  0  0
 37 25  1  0  0  0  0
 38 30  2  0  0  0  0
 39 30  1  0  0  0  0
 40 21  1  0  0  0  0
 40 27  1  0  0  0  0
 41 22  1  0  0  0  0
 41 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033078

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H52O7/c1-19(11-10-12-20(2)30(38)39)24-17-28(41-22(4)36)34(9)29-23(13-16-33(24,34)8)32(7)15-14-27(40-21(3)35)31(5,6)26(32)18-25(29)37/h12,19,24-28,37H,10-11,13-18H2,1-9H3,(H,38,39)/b20-12-

> <INCHI_KEY>
DIXZQXARJMRUPX-NDENLUEZSA-N

> <FORMULA>
C34H52O7

> <MOLECULAR_WEIGHT>
572.7725

> <EXACT_MASS>
572.371304018

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
65.48187892938124

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-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>
5.97

> <JCHEM_LOGP>
5.318993806666667

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.57359184977443

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.619272124702604

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9853109249297676

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001

> <JCHEM_REFRACTIVITY>
157.5959

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-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

$$$$

HMDB0033078
     RDKit          3D
Ganoderic acid W
 93 96  0  0  0  0  0  0  0  0999 V2000
    7.2688    2.7571   -2.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5514    1.5762   -2.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0976    0.4400   -2.3796 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2749    1.6768   -1.8849 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5649    0.5711   -1.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4005    0.3132   -2.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2202   -0.3536   -1.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8453    0.4436   -0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5559    1.8726   -0.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6231   -0.0852    0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5859   -1.0599    1.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8497   -1.4681    1.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9715   -2.8767    1.8602 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0966   -0.9865    1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9942    0.4094    0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2777    0.9124    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3867    0.2116    0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4490    2.3949    0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6752   -1.7377    1.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4562   -2.4836    2.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0810   -2.7996    0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1438   -2.8925   -0.4630 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5094   -4.0664   -0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4856   -4.0936   -1.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2510   -5.0995   -0.1386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4643   -2.4647    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9703   -1.5461    1.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2589   -0.8905    0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8129    0.0226    1.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3477   -0.4005   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5891    0.2744   -1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9981    1.5353   -0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8861    2.7326   -1.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3742    3.9476   -0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2926    2.8805   -2.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8399    1.9524   -2.9612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2120    4.1534   -2.8497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8560   -0.7876    1.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0118   -0.5628    3.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4944    0.5246    1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154    0.4686   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5319    3.5623   -3.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9614    3.1205   -2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7706    2.5029   -3.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2652   -0.3093   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7006   -0.3849   -3.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0485    1.2294   -2.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3727   -0.2626   -2.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3991   -1.4101   -1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9137    1.8162   -1.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    2.3797   -1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1310    2.5000   -0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8924   -1.0365    2.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7118   -3.1318    2.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4213   -1.7145    0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9219   -1.0817    1.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6947    1.0582    1.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4942   -0.8333    0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2975    0.4242    1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3317    0.7237    0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5673    2.8298    0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3096    2.6095    1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7136    2.9647   -0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0702   -3.5267    2.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816   -2.6941    3.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2866   -2.0486    3.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1515   -3.8188    1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2811   -3.2649   -2.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5280   -3.8936   -1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4361   -5.0526   -2.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1370   -3.3743    0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952   -2.0476   -0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2701   -2.2555    2.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9921   -1.7867    0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9391   -0.1019    1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5755   -0.3498    2.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5823    1.0753    1.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5383    0.3961   -0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1622   -1.1989   -1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4636   -0.4563   -0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7324    0.1931   -2.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4729    1.5764    0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2272    3.6021    0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5957    4.7481   -0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5583    4.2045    0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9932    4.6183   -3.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6592   -1.2572    3.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0047   -0.5060    3.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4246    0.4764    3.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2551    1.2904    1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460    0.9811    1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1924   -0.0485   -0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6236    1.5482   -0.4591 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  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  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
 11 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 21 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 35 37  1  0
 27 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 16  5  1  0
 38 19  1  0
 15  8  1  0
 41 10  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
  9 50  1  0
  9 51  1  0
  9 52  1  0
 12 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 17 58  1  0
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 20 66  1  0
 21 67  1  0
 24 68  1  0
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 24 70  1  0
 26 71  1  0
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 27 73  1  0
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 31 80  1  0
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 32 82  1  0
 34 83  1  0
 34 84  1  0
 34 85  1  0
 37 86  1  0
 39 87  1  0
 39 88  1  0
 39 89  1  0
 40 90  1  0
 40 91  1  0
 41 92  1  0
 41 93  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.029  -4.979   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.018  -5.352   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.068   0.959   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.033   3.898   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.990   1.591   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.852   0.919   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.958  -3.022   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.261  -3.773   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.825   0.556   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.978  -4.558   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.923  -3.342   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.548  -4.347   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.442  -3.293   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.990  -2.480   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.473  -2.751   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.926  -3.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.966  -0.858   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.011   1.052   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.448  -3.553   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.493  -5.563   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.552   0.688   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.982   2.359   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.965  -1.845   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.394  -2.337   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.495   0.781   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.004  -0.125   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.513  -1.032   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.240   0.007   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.972  -0.668   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.913  -6.990   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.520   0.146   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.481  -1.574   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.933  -2.387   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.456  -0.939   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      14.559   1.865   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.625   1.632   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       7.503   1.958   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.613  -7.200   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -1.858  -8.205   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      15.029  -0.761   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       5.290   1.546   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   22                                                            
CONECT    5   31                                                            
CONECT    6   31                                                            
CONECT    7   32                                                            
CONECT    8   33                                                            
CONECT    9   34                                                            
CONECT   10   11   12                                                       
CONECT   11   10   19                                                       
CONECT   12   10   20                                                       
CONECT   13   16   23                                                       
CONECT   14   15   27                                                       
CONECT   15   14   32                                                       
CONECT   16   13   33                                                       
CONECT   17   24   28                                                       
CONECT   18   25   26                                                       
CONECT   19    1   11   24                                                  
CONECT   20    2   12   30                                                  
CONECT   21    3   35   40                                                  
CONECT   22    4   36   41                                                  
CONECT   23   13   29   32                                                  
CONECT   24   17   19   33                                                  
CONECT   25   18   29   37                                                  
CONECT   26   18   31   32                                                  
CONECT   27   14   31   40                                                  
CONECT   28   17   34   41                                                  
CONECT   29   23   25   34                                                  
CONECT   30   20   38   39                                                  
CONECT   31    5    6   26   27                                             
CONECT   32    7   15   23   26                                             
CONECT   33    8   16   24   34                                             
CONECT   34    9   28   29   33                                             
CONECT   35   21                                                            
CONECT   36   22                                                            
CONECT   37   25                                                            
CONECT   38   30                                                            
CONECT   39   30                                                            
CONECT   40   21   27                                                       
CONECT   41   22   28                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

COMPND    HMDB0033078
HETATM    1  C1  UNL     1       7.269   2.757  -2.955  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.551   1.576  -2.397  1.00  0.00           C  
HETATM    3  O1  UNL     1       7.098   0.440  -2.380  1.00  0.00           O  
HETATM    4  O2  UNL     1       5.275   1.677  -1.885  1.00  0.00           O  
HETATM    5  C3  UNL     1       4.565   0.571  -1.347  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.401   0.313  -2.216  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.220  -0.354  -1.555  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.845   0.444  -0.358  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.556   1.873  -0.837  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.623  -0.085   0.251  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.586  -1.060   1.177  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.850  -1.468   1.830  1.00  0.00           C  
HETATM   13  O3  UNL     1       1.972  -2.877   1.860  1.00  0.00           O  
HETATM   14  C11 UNL     1       3.097  -0.986   1.151  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.994   0.409   0.617  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.278   0.912   0.085  1.00  0.00           C  
HETATM   17  C14 UNL     1       5.387   0.212   0.895  1.00  0.00           C  
HETATM   18  C15 UNL     1       4.449   2.395   0.366  1.00  0.00           C  
HETATM   19  C16 UNL     1      -0.675  -1.738   1.568  1.00  0.00           C  
HETATM   20  C17 UNL     1      -0.456  -2.484   2.876  1.00  0.00           C  
HETATM   21  C18 UNL     1      -1.081  -2.800   0.578  1.00  0.00           C  
HETATM   22  O4  UNL     1      -0.144  -2.893  -0.463  1.00  0.00           O  
HETATM   23  C19 UNL     1       0.509  -4.066  -0.800  1.00  0.00           C  
HETATM   24  C20 UNL     1       1.486  -4.094  -1.913  1.00  0.00           C  
HETATM   25  O5  UNL     1       0.251  -5.100  -0.139  1.00  0.00           O  
HETATM   26  C21 UNL     1      -2.464  -2.465   0.103  1.00  0.00           C  
HETATM   27  C22 UNL     1      -2.970  -1.546   1.205  1.00  0.00           C  
HETATM   28  C23 UNL     1      -4.259  -0.890   0.796  1.00  0.00           C  
HETATM   29  C24 UNL     1      -4.813   0.023   1.838  1.00  0.00           C  
HETATM   30  C25 UNL     1      -4.348  -0.401  -0.568  1.00  0.00           C  
HETATM   31  C26 UNL     1      -5.589   0.274  -1.039  1.00  0.00           C  
HETATM   32  C27 UNL     1      -5.998   1.535  -0.440  1.00  0.00           C  
HETATM   33  C28 UNL     1      -5.886   2.733  -1.007  1.00  0.00           C  
HETATM   34  C29 UNL     1      -6.374   3.948  -0.228  1.00  0.00           C  
HETATM   35  C30 UNL     1      -5.293   2.880  -2.295  1.00  0.00           C  
HETATM   36  O6  UNL     1      -4.840   1.952  -2.961  1.00  0.00           O  
HETATM   37  O7  UNL     1      -5.212   4.153  -2.850  1.00  0.00           O  
HETATM   38  C31 UNL     1      -1.856  -0.788   1.727  1.00  0.00           C  
HETATM   39  C32 UNL     1      -2.012  -0.563   3.229  1.00  0.00           C  
HETATM   40  C33 UNL     1      -1.494   0.525   1.161  1.00  0.00           C  
HETATM   41  C34 UNL     1      -0.715   0.469  -0.132  1.00  0.00           C  
HETATM   42  H1  UNL     1       6.532   3.562  -3.160  1.00  0.00           H  
HETATM   43  H2  UNL     1       7.961   3.120  -2.176  1.00  0.00           H  
HETATM   44  H3  UNL     1       7.771   2.503  -3.906  1.00  0.00           H  
HETATM   45  H4  UNL     1       5.265  -0.309  -1.452  1.00  0.00           H  
HETATM   46  H5  UNL     1       3.701  -0.385  -3.055  1.00  0.00           H  
HETATM   47  H6  UNL     1       3.049   1.229  -2.774  1.00  0.00           H  
HETATM   48  H7  UNL     1       1.373  -0.263  -2.293  1.00  0.00           H  
HETATM   49  H8  UNL     1       2.399  -1.410  -1.381  1.00  0.00           H  
HETATM   50  H9  UNL     1       0.914   1.816  -1.764  1.00  0.00           H  
HETATM   51  H10 UNL     1       2.481   2.380  -1.194  1.00  0.00           H  
HETATM   52  H11 UNL     1       1.131   2.500  -0.053  1.00  0.00           H  
HETATM   53  H12 UNL     1       1.892  -1.037   2.875  1.00  0.00           H  
HETATM   54  H13 UNL     1       2.712  -3.132   2.434  1.00  0.00           H  
HETATM   55  H14 UNL     1       3.421  -1.714   0.351  1.00  0.00           H  
HETATM   56  H15 UNL     1       3.922  -1.082   1.917  1.00  0.00           H  
HETATM   57  H16 UNL     1       2.695   1.058   1.479  1.00  0.00           H  
HETATM   58  H17 UNL     1       5.494  -0.833   0.616  1.00  0.00           H  
HETATM   59  H18 UNL     1       5.297   0.424   1.961  1.00  0.00           H  
HETATM   60  H19 UNL     1       6.332   0.724   0.556  1.00  0.00           H  
HETATM   61  H20 UNL     1       3.567   2.830   0.890  1.00  0.00           H  
HETATM   62  H21 UNL     1       5.310   2.609   1.058  1.00  0.00           H  
HETATM   63  H22 UNL     1       4.714   2.965  -0.565  1.00  0.00           H  
HETATM   64  H23 UNL     1      -0.070  -3.527   2.637  1.00  0.00           H  
HETATM   65  H24 UNL     1      -1.382  -2.694   3.430  1.00  0.00           H  
HETATM   66  H25 UNL     1       0.287  -2.049   3.532  1.00  0.00           H  
HETATM   67  H26 UNL     1      -1.152  -3.819   1.025  1.00  0.00           H  
HETATM   68  H27 UNL     1       1.281  -3.265  -2.650  1.00  0.00           H  
HETATM   69  H28 UNL     1       2.528  -3.894  -1.558  1.00  0.00           H  
HETATM   70  H29 UNL     1       1.436  -5.053  -2.480  1.00  0.00           H  
HETATM   71  H30 UNL     1      -3.137  -3.374   0.070  1.00  0.00           H  
HETATM   72  H31 UNL     1      -2.495  -2.048  -0.899  1.00  0.00           H  
HETATM   73  H32 UNL     1      -3.270  -2.256   2.015  1.00  0.00           H  
HETATM   74  H33 UNL     1      -4.992  -1.787   0.818  1.00  0.00           H  
HETATM   75  H34 UNL     1      -5.939  -0.102   1.836  1.00  0.00           H  
HETATM   76  H35 UNL     1      -4.575  -0.350   2.885  1.00  0.00           H  
HETATM   77  H36 UNL     1      -4.582   1.075   1.731  1.00  0.00           H  
HETATM   78  H37 UNL     1      -3.538   0.396  -0.688  1.00  0.00           H  
HETATM   79  H38 UNL     1      -4.162  -1.199  -1.353  1.00  0.00           H  
HETATM   80  H39 UNL     1      -6.464  -0.456  -0.710  1.00  0.00           H  
HETATM   81  H40 UNL     1      -5.732   0.193  -2.146  1.00  0.00           H  
HETATM   82  H41 UNL     1      -6.473   1.576   0.532  1.00  0.00           H  
HETATM   83  H42 UNL     1      -7.227   3.602   0.371  1.00  0.00           H  
HETATM   84  H43 UNL     1      -6.596   4.748  -0.934  1.00  0.00           H  
HETATM   85  H44 UNL     1      -5.558   4.205   0.492  1.00  0.00           H  
HETATM   86  H45 UNL     1      -5.993   4.618  -3.282  1.00  0.00           H  
HETATM   87  H46 UNL     1      -2.659  -1.257   3.737  1.00  0.00           H  
HETATM   88  H47 UNL     1      -1.005  -0.506   3.716  1.00  0.00           H  
HETATM   89  H48 UNL     1      -2.425   0.476   3.400  1.00  0.00           H  
HETATM   90  H49 UNL     1      -2.255   1.290   1.080  1.00  0.00           H  
HETATM   91  H50 UNL     1      -0.746   0.981   1.889  1.00  0.00           H  
HETATM   92  H51 UNL     1      -1.192  -0.048  -0.950  1.00  0.00           H  
HETATM   93  H52 UNL     1      -0.624   1.548  -0.459  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   16   45
CONECT    6    7   46   47
CONECT    7    8   48   49
CONECT    8    9   10   15
CONECT    9   50   51   52
CONECT   10   11   11   41
CONECT   11   12   19
CONECT   12   13   14   53
CONECT   13   54
CONECT   14   15   55   56
CONECT   15   16   57
CONECT   16   17   18
CONECT   17   58   59   60
CONECT   18   61   62   63
CONECT   19   20   21   38
CONECT   20   64   65   66
CONECT   21   22   26   67
CONECT   22   23
CONECT   23   24   25   25
CONECT   24   68   69   70
CONECT   26   27   71   72
CONECT   27   28   38   73
CONECT   28   29   30   74
CONECT   29   75   76   77
CONECT   30   31   78   79
CONECT   31   32   80   81
CONECT   32   33   33   82
CONECT   33   34   35
CONECT   34   83   84   85
CONECT   35   36   36   37
CONECT   37   86
CONECT   38   39   40
CONECT   39   87   88   89
CONECT   40   41   90   91
CONECT   41   92   93
END

HMDB0033078
     RDKit          3D
Ganoderic acid W
 93 96  0  0  0  0  0  0  0  0999 V2000
    7.2688    2.7571   -2.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5514    1.5762   -2.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0976    0.4400   -2.3796 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2749    1.6768   -1.8849 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5649    0.5711   -1.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4005    0.3132   -2.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2202   -0.3536   -1.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8453    0.4436   -0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5559    1.8726   -0.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6231   -0.0852    0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5859   -1.0599    1.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8497   -1.4681    1.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9715   -2.8767    1.8602 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0966   -0.9865    1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9942    0.4094    0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2777    0.9124    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3867    0.2116    0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4490    2.3949    0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6752   -1.7377    1.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4562   -2.4836    2.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0810   -2.7996    0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1438   -2.8925   -0.4630 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5094   -4.0664   -0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4856   -4.0936   -1.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2510   -5.0995   -0.1386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4643   -2.4647    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9703   -1.5461    1.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2589   -0.8905    0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8129    0.0226    1.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3477   -0.4005   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5891    0.2744   -1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9981    1.5353   -0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8861    2.7326   -1.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3742    3.9476   -0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2926    2.8805   -2.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8399    1.9524   -2.9612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2120    4.1534   -2.8497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8560   -0.7876    1.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0118   -0.5628    3.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4944    0.5246    1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154    0.4686   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5319    3.5623   -3.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9614    3.1205   -2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7706    2.5029   -3.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2652   -0.3093   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7006   -0.3849   -3.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0485    1.2294   -2.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3727   -0.2626   -2.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3991   -1.4101   -1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9137    1.8162   -1.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    2.3797   -1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1310    2.5000   -0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8924   -1.0365    2.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7118   -3.1318    2.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4213   -1.7145    0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9219   -1.0817    1.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6947    1.0582    1.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4942   -0.8333    0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2975    0.4242    1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3317    0.7237    0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5673    2.8298    0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3096    2.6095    1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7136    2.9647   -0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0702   -3.5267    2.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816   -2.6941    3.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2866   -2.0486    3.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1515   -3.8188    1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2811   -3.2649   -2.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5280   -3.8936   -1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4361   -5.0526   -2.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1370   -3.3743    0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952   -2.0476   -0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2701   -2.2555    2.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9921   -1.7867    0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9391   -0.1019    1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5755   -0.3498    2.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5823    1.0753    1.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5383    0.3961   -0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1622   -1.1989   -1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4636   -0.4563   -0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7324    0.1931   -2.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4729    1.5764    0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2272    3.6021    0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5957    4.7481   -0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5583    4.2045    0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9932    4.6183   -3.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6592   -1.2572    3.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0047   -0.5060    3.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4246    0.4764    3.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2551    1.2904    1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460    0.9811    1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1924   -0.0485   -0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6236    1.5482   -0.4591 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
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 41 92  1  0
 41 93  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2Z)-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
Ganoderate W	Generator

Chemical Formula

C₃₄H₅₂O₇

Average Molecular Weight

572.7725

Monoisotopic Molecular Weight

572.371304018

IUPAC Name

(2Z)-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

(2Z)-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

86377-49-3

SMILES

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

InChI Identifier

InChI=1S/C34H52O7/c1-19(11-10-12-20(2)30(38)39)24-17-28(41-22(4)36)34(9)29-23(13-16-33(24,34)8)32(7)15-14-27(40-21(3)35)31(5,6)26(32)18-25(29)37/h12,19,24-28,37H,10-11,13-18H2,1-9H3,(H,38,39)/b20-12-

InChI Key

DIXZQXARJMRUPX-NDENLUEZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as scalarane sesterterpenoids. These are sesterterpenoids with a structure based on the scalarane backbone. Scalarane is a tetracyclic compound, which is similar the homoandrostane with five methyl groups at the 4-, 4-, 8-, 17-, 17a-positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Scalarane sesterterpenoids

Alternative Parents

Substituents

Scalarane sesterterpenoid
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0033078)
Cell membrane (HMDB: HMDB0033078)

Cellular substructure

Extracellular (HMDB: HMDB0033078)
Membrane (HMDB: HMDB0033078)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033078)

Source

Endogenous

Endogenous (HMDB: HMDB0033078)

Plant

Plant (HMDB: HMDB0033078)

Animal

Animal (HMDB: HMDB0033078)

Exogenous

Food

Food (HMDB: HMDB0033078)

Vegetable

Mushroom

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0033078)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0033078)

Cellular process

Cell signaling (HMDB: HMDB0033078)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0033078)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0033078)

Nutrient

Nutrient (HMDB: HMDB0033078)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033078)

Emulsifier (HMDB: HMDB0033078)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	114 - 117 °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	0.001 g/L	ALOGPS
logP	5.97	ALOGPS
logP	5.32	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	4.62	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	157.6 m³·mol⁻¹	ChemAxon
Polarizability	65.48 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]+	230.509	31661259
DarkChem	[M-H]-	223.887	31661259
DeepCCS	[M-2H]-	263.06	30932474
DeepCCS	[M+Na]+	238.224	30932474
AllCCS	[M+H]+	236.4	32859911
AllCCS	[M+H-H2O]+	235.2	32859911
AllCCS	[M+NH4]+	237.4	32859911
AllCCS	[M+Na]+	237.7	32859911
AllCCS	[M-H]-	231.7	32859911
AllCCS	[M+Na-2H]-	235.4	32859911
AllCCS	[M+HCOO]-	239.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ganoderic acid W	CC(CC\C=C(\C)C(O)=O)C1CC(OC(C)=O)C2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3O	4487.2	Standard polar	33892256
Ganoderic acid W	CC(CC\C=C(\C)C(O)=O)C1CC(OC(C)=O)C2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3O	3671.6	Standard non polar	33892256
Ganoderic acid W	CC(CC\C=C(\C)C(O)=O)C1CC(OC(C)=O)C2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3O	3998.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ganoderic acid W,1TMS,isomer #1	CC(=O)OC1CCC2(C)C3=C(C(O)CC2C1(C)C)C1(C)C(OC(C)=O)CC(C(C)CC/C=C(/C)C(=O)O[Si](C)(C)C)C1(C)CC3	3981.1	Semi standard non polar	33892256
Ganoderic acid W,1TMS,isomer #2	CC(=O)OC1CCC2(C)C3=C(C(O[Si](C)(C)C)CC2C1(C)C)C1(C)C(OC(C)=O)CC(C(C)CC/C=C(/C)C(=O)O)C1(C)CC3	4102.5	Semi standard non polar	33892256
Ganoderic acid W,2TMS,isomer #1	CC(=O)OC1CCC2(C)C3=C(C(O[Si](C)(C)C)CC2C1(C)C)C1(C)C(OC(C)=O)CC(C(C)CC/C=C(/C)C(=O)O[Si](C)(C)C)C1(C)CC3	3895.3	Semi standard non polar	33892256
Ganoderic acid W,1TBDMS,isomer #1	CC(=O)OC1CCC2(C)C3=C(C(O)CC2C1(C)C)C1(C)C(OC(C)=O)CC(C(C)CC/C=C(/C)C(=O)O[Si](C)(C)C(C)(C)C)C1(C)CC3	4226.7	Semi standard non polar	33892256
Ganoderic acid W,1TBDMS,isomer #2	CC(=O)OC1CCC2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)CC2C1(C)C)C1(C)C(OC(C)=O)CC(C(C)CC/C=C(/C)C(=O)O)C1(C)CC3	4351.1	Semi standard non polar	33892256
Ganoderic acid W,2TBDMS,isomer #1	CC(=O)OC1CCC2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)CC2C1(C)C)C1(C)C(OC(C)=O)CC(C(C)CC/C=C(/C)C(=O)O[Si](C)(C)C(C)(C)C)C1(C)CC3	4382.4	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 W GC-MS (Non-derivatized) - 70eV, Positive	splash10-06tr-0101950000-4b516c35959959016b29	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid W GC-MS (1 TMS) - 70eV, Positive	splash10-00c0-2011194000-6aaf680560f13684eef5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid W GC-MS ("Ganoderic acid W,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid W GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid W GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid W GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid W GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid W GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	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 W 10V, Positive-QTOF	splash10-0c0r-0000290000-7b812065cae2caa7a962	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid W 20V, Positive-QTOF	splash10-08fs-0000980000-d9d6448a7d132577d127	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid W 40V, Positive-QTOF	splash10-0159-1101920000-9adcb79714f5b79c0d23	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid W 10V, Negative-QTOF	splash10-024i-0000090000-bc1fecbd2bfe9d850898	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid W 20V, Negative-QTOF	splash10-06vi-2000390000-903b1594c25178b51f10	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid W 40V, Negative-QTOF	splash10-052r-6000940000-71eb2bde9f215de84f62	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid W 10V, Positive-QTOF	splash10-00dj-4003980000-0ead7831aca2a1e261f0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid W 20V, Positive-QTOF	splash10-0005-9000520000-e45449e35dbd7df86bdf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid W 40V, Positive-QTOF	splash10-014l-9004200000-79706c76e85f760a6046	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid W 10V, Negative-QTOF	splash10-00di-3000090000-52fe267e83524c7bae53	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid W 20V, Negative-QTOF	splash10-0ar0-6000890000-c0aa86eb4b0a7be8a228	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid W 40V, Negative-QTOF	splash10-0005-9000120000-52ced0fc935f49e6312e	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

FDB000627

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750878

PDB ID

Not Available

ChEBI ID

Not Available

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 W (HMDB0033078)

MOL for HMDB0033078 (Ganoderic acid W)

3D MOL for HMDB0033078 (Ganoderic acid W)

3D SDF for HMDB0033078 (Ganoderic acid W)

3D-SDF for HMDB0033078 (Ganoderic acid W)

PDB for HMDB0033078 (Ganoderic acid W)

3D PDB for HMDB0033078 (Ganoderic acid W)

SMILES for HMDB0033078 (Ganoderic acid W)

INCHI for HMDB0033078 (Ganoderic acid W)

Structure for HMDB0033078 (Ganoderic acid W)

3D Structure for HMDB0033078 (Ganoderic acid W)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra