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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:47:22 UTC

Update Date

2022-03-07 02:56:54 UTC

HMDB ID

HMDB0041137

Secondary Accession Numbers

HMDB41137

Metabolite Identification

Common Name

Corchorosol A

Description

Corchorosol A, also known as helveticosol, belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety. Corchorosol A 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 05061312252D          

 38 43  0  0  0  0            999 V2000
    4.4874    4.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2483    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9423    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0439    2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3283    1.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900    3.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7677    3.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2193    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7130    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7358    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8601    2.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242    3.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5161    1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5798    3.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8884    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6081    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995    3.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6722    2.3306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167    3.8338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1116    3.8824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1086    0.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104    0.6540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6728    4.1109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358    2.7662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 16  1  1  0  0  0  0
 17 11  2  0  0  0  0
 17 14  1  0  0  0  0
 18  3  1  0  0  0  0
 18 13  1  0  0  0  0
 19  6  1  0  0  0  0
 19 17  1  0  0  0  0
 20  4  1  0  0  0  0
 21  5  1  0  0  0  0
 21 20  1  0  0  0  0
 22 12  1  0  0  0  0
 23 11  1  0  0  0  0
 24 12  1  0  0  0  0
 25 16  1  0  0  0  0
 25 22  1  0  0  0  0
 26  2  1  0  0  0  0
 26  7  1  0  0  0  0
 26 19  1  0  0  0  0
 27  8  1  0  0  0  0
 27 15  1  0  0  0  0
 27 20  1  0  0  0  0
 28  9  1  0  0  0  0
 28 13  1  0  0  0  0
 28 27  1  0  0  0  0
 29 10  1  0  0  0  0
 29 21  1  0  0  0  0
 29 26  1  0  0  0  0
 30 15  1  0  0  0  0
 31 22  1  0  0  0  0
 32 23  2  0  0  0  0
 33 25  1  0  0  0  0
 34 28  1  0  0  0  0
 35 29  1  0  0  0  0
 36 14  1  0  0  0  0
 36 23  1  0  0  0  0
 37 16  1  0  0  0  0
 37 24  1  0  0  0  0
 38 18  1  0  0  0  0
 38 24  1  0  0  0  0
M  END

HMDB0041137
     RDKit          3D
Corchorosol A
 82 87  0  0  0  0  0  0  0  0999 V2000
    7.8478   -1.4641   -0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0877   -0.5659    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7699   -0.9399    0.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8849    0.1472    0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6839   -0.3887    0.6298 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6247   -0.1167   -0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6495    0.7210    0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8817   -0.2649    1.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1279   -1.0210    0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4816   -2.2285    1.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7494   -2.9014    1.5718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2746   -0.1100    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1839   -0.2373    1.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3478    0.7399    1.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2287   -0.0019    0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8126   -1.1799    1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3705    0.7468   -0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9987    1.8067    0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2907    1.7643    0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6298    2.9625    1.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7753    3.2419    2.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4968    3.7297    1.6192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4644    3.0773    0.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7759    1.1873   -1.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2116   -0.1609   -2.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4771   -0.6262   -0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5389   -2.0185   -0.8699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0311   -0.2288   -0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4217   -1.2192   -1.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0685   -0.8462   -1.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771   -1.5159   -0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2547   -2.8703   -0.9022 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558   -1.4256   -0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3489    1.1367    1.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6906    1.7242    0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4333    3.0305    0.3950 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3203    0.8877   -0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    1.2529   -1.4928 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3494   -0.8642   -1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1733   -2.1791   -1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6604   -2.0271   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4936   -0.7634    1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7451    0.6589   -0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0555    0.4564   -1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2280    1.3625    1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0401    1.3815   -0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6219   -0.9776    1.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3313    0.2999    2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1377   -2.9390    0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7927   -1.9309    2.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6175   -3.8541    1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9131    0.9636    0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911    0.1939    2.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5581   -1.2461    1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8425    0.8769    2.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8568    1.6214    0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8374   -1.3186    0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8054   -0.9538    2.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2304   -2.1112    0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1696   -0.0187   -0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0072    0.9737    0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5405    3.0144    1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2577    3.6937    0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9857    1.9288   -1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5721    1.5421   -2.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0620   -0.8229   -2.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5592    0.0632   -2.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7390   -2.3759   -1.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    0.7424   -1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5748   -2.2302   -1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8569   -1.0524   -2.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620    0.2337   -1.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5794   -1.3317   -2.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5399   -3.1877   -1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411   -2.2863   -0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4322   -1.6570   -1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    0.6190    2.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5655    1.9033    1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3850    1.7575    1.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1085    3.6141    0.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4293    1.0522   -0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6857    1.3498   -2.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 17 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
  4 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37  2  1  0
 33  6  1  0
 31  9  1  0
 28 12  1  0
 26 15  1  0
 23 18  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  4 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 16 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 19 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 27 68  1  0
 28 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
 30 73  1  0
 32 74  1  0
 33 75  1  0
 33 76  1  0
 34 77  1  0
 34 78  1  0
 35 79  1  0
 36 80  1  0
 37 81  1  0
 38 82  1  0
M  END


  Mrv0541 05061312252D          

 38 43  0  0  0  0            999 V2000
    4.4874    4.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2483    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9423    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0439    2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3283    1.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900    3.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7677    3.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2193    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7130    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7358    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8601    2.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242    3.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5161    1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5798    3.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8884    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6081    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995    3.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6722    2.3306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167    3.8338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1116    3.8824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1086    0.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104    0.6540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6728    4.1109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358    2.7662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 16  1  1  0  0  0  0
 17 11  2  0  0  0  0
 17 14  1  0  0  0  0
 18  3  1  0  0  0  0
 18 13  1  0  0  0  0
 19  6  1  0  0  0  0
 19 17  1  0  0  0  0
 20  4  1  0  0  0  0
 21  5  1  0  0  0  0
 21 20  1  0  0  0  0
 22 12  1  0  0  0  0
 23 11  1  0  0  0  0
 24 12  1  0  0  0  0
 25 16  1  0  0  0  0
 25 22  1  0  0  0  0
 26  2  1  0  0  0  0
 26  7  1  0  0  0  0
 26 19  1  0  0  0  0
 27  8  1  0  0  0  0
 27 15  1  0  0  0  0
 27 20  1  0  0  0  0
 28  9  1  0  0  0  0
 28 13  1  0  0  0  0
 28 27  1  0  0  0  0
 29 10  1  0  0  0  0
 29 21  1  0  0  0  0
 29 26  1  0  0  0  0
 30 15  1  0  0  0  0
 31 22  1  0  0  0  0
 32 23  2  0  0  0  0
 33 25  1  0  0  0  0
 34 28  1  0  0  0  0
 35 29  1  0  0  0  0
 36 14  1  0  0  0  0
 36 23  1  0  0  0  0
 37 16  1  0  0  0  0
 37 24  1  0  0  0  0
 38 18  1  0  0  0  0
 38 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041137

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(CC(O)C1O)OC1CCC2(CO)C3CCC4(C)C(CCC4(O)C3CCC2(O)C1)C1=CC(=O)OC1

> <INCHI_IDENTIFIER>
InChI=1S/C29H44O9/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,16,18-22,24-25,30-31,33-35H,3-10,12-15H2,1-2H3

> <INCHI_KEY>
KISYRRMFQYIIFQ-UHFFFAOYSA-N

> <FORMULA>
C29H44O9

> <MOLECULAR_WEIGHT>
536.6543

> <EXACT_MASS>
536.298533006

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
58.7605749130309

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-7,11-dihydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
0.7312020433333324

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.108380714990702

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.1826357050645075

> <JCHEM_PKA_STRONGEST_BASIC>
0.24214296541752933

> <JCHEM_POLAR_SURFACE_AREA>
145.91

> <JCHEM_REFRACTIVITY>
136.25869999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-7,11-dihydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041137
     RDKit          3D
Corchorosol A
 82 87  0  0  0  0  0  0  0  0999 V2000
    7.8478   -1.4641   -0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0877   -0.5659    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7699   -0.9399    0.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8849    0.1472    0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6839   -0.3887    0.6298 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6247   -0.1167   -0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6495    0.7210    0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8817   -0.2649    1.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1279   -1.0210    0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4816   -2.2285    1.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7494   -2.9014    1.5718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2746   -0.1100    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1839   -0.2373    1.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3478    0.7399    1.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2287   -0.0019    0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8126   -1.1799    1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3705    0.7468   -0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9987    1.8067    0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2907    1.7643    0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6298    2.9625    1.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7753    3.2419    2.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4968    3.7297    1.6192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4644    3.0773    0.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7759    1.1873   -1.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2116   -0.1609   -2.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4771   -0.6262   -0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5389   -2.0185   -0.8699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0311   -0.2288   -0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4217   -1.2192   -1.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0685   -0.8462   -1.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771   -1.5159   -0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2547   -2.8703   -0.9022 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558   -1.4256   -0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3489    1.1367    1.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6906    1.7242    0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4333    3.0305    0.3950 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3203    0.8877   -0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    1.2529   -1.4928 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3494   -0.8642   -1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1733   -2.1791   -1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6604   -2.0271   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4936   -0.7634    1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7451    0.6589   -0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0555    0.4564   -1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2280    1.3625    1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0401    1.3815   -0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6219   -0.9776    1.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3313    0.2999    2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1377   -2.9390    0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7927   -1.9309    2.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6175   -3.8541    1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9131    0.9636    0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911    0.1939    2.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5581   -1.2461    1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8425    0.8769    2.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8568    1.6214    0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8374   -1.3186    0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8054   -0.9538    2.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2304   -2.1112    0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1696   -0.0187   -0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0072    0.9737    0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5405    3.0144    1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2577    3.6937    0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9857    1.9288   -1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5721    1.5421   -2.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0620   -0.8229   -2.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5592    0.0632   -2.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7390   -2.3759   -1.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    0.7424   -1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5748   -2.2302   -1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8569   -1.0524   -2.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620    0.2337   -1.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5794   -1.3317   -2.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5399   -3.1877   -1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411   -2.2863   -0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4322   -1.6570   -1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    0.6190    2.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5655    1.9033    1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3850    1.7575    1.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1085    3.6141    0.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4293    1.0522   -0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6857    1.3498   -2.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 17 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
  4 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37  2  1  0
 33  6  1  0
 31  9  1  0
 28 12  1  0
 26 15  1  0
 23 18  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  4 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 16 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 19 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 27 68  1  0
 28 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
 30 73  1  0
 32 74  1  0
 33 75  1  0
 33 76  1  0
 34 77  1  0
 34 78  1  0
 35 79  1  0
 36 80  1  0
 37 81  1  0
 38 82  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       8.376   7.789   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.330   5.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.398   4.257   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.850   5.071   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.904   0.996   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.626   2.635   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.666   5.342   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.882   4.528   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.420   0.725   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.351   1.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.682   5.280   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.946   3.444   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.929   1.632   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.715   6.809   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.366   4.799   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.900   6.341   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.143   5.330   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.921   2.809   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.198   4.114   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.373   3.622   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.381   2.445   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.939   4.621   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.205   6.728   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.430   3.715   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.416   6.070   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.658   4.164   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.890   3.351   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.413   1.903   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.135   2.716   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.359   5.977   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      12.455   4.350   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -7.685   7.156   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      11.408   7.247   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       3.936   0.454   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -0.766   1.221   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -4.989   7.674   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       7.907   5.164   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       7.437   2.538   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   26                                                            
CONECT    3    8   18                                                       
CONECT    4    7   20                                                       
CONECT    5    9   21                                                       
CONECT    6   10   19                                                       
CONECT    7    4   26                                                       
CONECT    8    3   27                                                       
CONECT    9    5   28                                                       
CONECT   10    6   29                                                       
CONECT   11   17   23                                                       
CONECT   12   22   24                                                       
CONECT   13   18   28                                                       
CONECT   14   17   36                                                       
CONECT   15   27   30                                                       
CONECT   16    1   25   37                                                  
CONECT   17   11   14   19                                                  
CONECT   18    3   13   38                                                  
CONECT   19    6   17   26                                                  
CONECT   20    4   21   27                                                  
CONECT   21    5   20   29                                                  
CONECT   22   12   25   31                                                  
CONECT   23   11   32   36                                                  
CONECT   24   12   37   38                                                  
CONECT   25   16   22   33                                                  
CONECT   26    2    7   19   29                                             
CONECT   27    8   15   20   28                                             
CONECT   28    9   13   27   34                                             
CONECT   29   10   21   26   35                                             
CONECT   30   15                                                            
CONECT   31   22                                                            
CONECT   32   23                                                            
CONECT   33   25                                                            
CONECT   34   28                                                            
CONECT   35   29                                                            
CONECT   36   14   23                                                       
CONECT   37   16   24                                                       
CONECT   38   18   24                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   86    0
END

COMPND    HMDB0041137
HETATM    1  C1  UNL     1       7.848  -1.464  -0.884  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.088  -0.566   0.072  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.770  -0.940   0.068  1.00  0.00           O  
HETATM    4  C3  UNL     1       4.885   0.147   0.169  1.00  0.00           C  
HETATM    5  O2  UNL     1       3.684  -0.389   0.630  1.00  0.00           O  
HETATM    6  C4  UNL     1       2.625  -0.117  -0.269  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.650   0.721   0.558  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.882  -0.265   1.395  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.128  -1.021   0.508  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.482  -2.228   1.372  1.00  0.00           C  
HETATM   11  O3  UNL     1       0.749  -2.901   1.572  1.00  0.00           O  
HETATM   12  C9  UNL     1      -1.275  -0.110   0.280  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.184  -0.237   1.515  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.348   0.740   1.219  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.229  -0.002   0.281  1.00  0.00           C  
HETATM   16  C13 UNL     1      -4.813  -1.180   1.078  1.00  0.00           C  
HETATM   17  C14 UNL     1      -5.370   0.747  -0.306  1.00  0.00           C  
HETATM   18  C15 UNL     1      -5.999   1.807   0.451  1.00  0.00           C  
HETATM   19  C16 UNL     1      -7.291   1.764   0.828  1.00  0.00           C  
HETATM   20  C17 UNL     1      -7.630   2.962   1.566  1.00  0.00           C  
HETATM   21  O4  UNL     1      -8.775   3.242   2.069  1.00  0.00           O  
HETATM   22  O5  UNL     1      -6.497   3.730   1.619  1.00  0.00           O  
HETATM   23  C18 UNL     1      -5.464   3.077   0.925  1.00  0.00           C  
HETATM   24  C19 UNL     1      -4.776   1.187  -1.644  1.00  0.00           C  
HETATM   25  C20 UNL     1      -4.212  -0.161  -2.101  1.00  0.00           C  
HETATM   26  C21 UNL     1      -3.477  -0.626  -0.866  1.00  0.00           C  
HETATM   27  O6  UNL     1      -3.539  -2.018  -0.870  1.00  0.00           O  
HETATM   28  C22 UNL     1      -2.031  -0.229  -0.970  1.00  0.00           C  
HETATM   29  C23 UNL     1      -1.422  -1.219  -1.977  1.00  0.00           C  
HETATM   30  C24 UNL     1       0.069  -0.846  -1.990  1.00  0.00           C  
HETATM   31  C25 UNL     1       0.577  -1.516  -0.706  1.00  0.00           C  
HETATM   32  O7  UNL     1       0.255  -2.870  -0.902  1.00  0.00           O  
HETATM   33  C26 UNL     1       2.056  -1.426  -0.670  1.00  0.00           C  
HETATM   34  C27 UNL     1       5.349   1.137   1.228  1.00  0.00           C  
HETATM   35  C28 UNL     1       6.691   1.724   0.840  1.00  0.00           C  
HETATM   36  O8  UNL     1       6.433   3.030   0.395  1.00  0.00           O  
HETATM   37  C29 UNL     1       7.320   0.888  -0.230  1.00  0.00           C  
HETATM   38  O9  UNL     1       6.893   1.253  -1.493  1.00  0.00           O  
HETATM   39  H1  UNL     1       8.349  -0.864  -1.689  1.00  0.00           H  
HETATM   40  H2  UNL     1       7.173  -2.179  -1.406  1.00  0.00           H  
HETATM   41  H3  UNL     1       8.660  -2.027  -0.380  1.00  0.00           H  
HETATM   42  H4  UNL     1       7.494  -0.763   1.088  1.00  0.00           H  
HETATM   43  H5  UNL     1       4.745   0.659  -0.784  1.00  0.00           H  
HETATM   44  H6  UNL     1       3.055   0.456  -1.102  1.00  0.00           H  
HETATM   45  H7  UNL     1       2.228   1.363   1.265  1.00  0.00           H  
HETATM   46  H8  UNL     1       1.040   1.382  -0.049  1.00  0.00           H  
HETATM   47  H9  UNL     1       1.622  -0.978   1.832  1.00  0.00           H  
HETATM   48  H10 UNL     1       0.331   0.300   2.174  1.00  0.00           H  
HETATM   49  H11 UNL     1      -1.138  -2.939   0.874  1.00  0.00           H  
HETATM   50  H12 UNL     1      -0.793  -1.931   2.393  1.00  0.00           H  
HETATM   51  H13 UNL     1       0.617  -3.854   1.755  1.00  0.00           H  
HETATM   52  H14 UNL     1      -0.913   0.964   0.363  1.00  0.00           H  
HETATM   53  H15 UNL     1      -1.691   0.194   2.414  1.00  0.00           H  
HETATM   54  H16 UNL     1      -2.558  -1.246   1.661  1.00  0.00           H  
HETATM   55  H17 UNL     1      -3.842   0.877   2.181  1.00  0.00           H  
HETATM   56  H18 UNL     1      -2.857   1.621   0.789  1.00  0.00           H  
HETATM   57  H19 UNL     1      -5.837  -1.319   0.732  1.00  0.00           H  
HETATM   58  H20 UNL     1      -4.805  -0.954   2.146  1.00  0.00           H  
HETATM   59  H21 UNL     1      -4.230  -2.111   0.919  1.00  0.00           H  
HETATM   60  H22 UNL     1      -6.170  -0.019  -0.652  1.00  0.00           H  
HETATM   61  H23 UNL     1      -8.007   0.974   0.632  1.00  0.00           H  
HETATM   62  H24 UNL     1      -4.541   3.014   1.544  1.00  0.00           H  
HETATM   63  H25 UNL     1      -5.258   3.694   0.004  1.00  0.00           H  
HETATM   64  H26 UNL     1      -3.986   1.929  -1.531  1.00  0.00           H  
HETATM   65  H27 UNL     1      -5.572   1.542  -2.303  1.00  0.00           H  
HETATM   66  H28 UNL     1      -5.062  -0.823  -2.359  1.00  0.00           H  
HETATM   67  H29 UNL     1      -3.559   0.063  -2.952  1.00  0.00           H  
HETATM   68  H30 UNL     1      -3.739  -2.376  -1.774  1.00  0.00           H  
HETATM   69  H31 UNL     1      -2.037   0.742  -1.556  1.00  0.00           H  
HETATM   70  H32 UNL     1      -1.575  -2.230  -1.563  1.00  0.00           H  
HETATM   71  H33 UNL     1      -1.857  -1.052  -2.959  1.00  0.00           H  
HETATM   72  H34 UNL     1       0.162   0.234  -1.965  1.00  0.00           H  
HETATM   73  H35 UNL     1       0.579  -1.332  -2.833  1.00  0.00           H  
HETATM   74  H36 UNL     1       0.540  -3.188  -1.794  1.00  0.00           H  
HETATM   75  H37 UNL     1       2.441  -2.286  -0.049  1.00  0.00           H  
HETATM   76  H38 UNL     1       2.432  -1.657  -1.705  1.00  0.00           H  
HETATM   77  H39 UNL     1       5.500   0.619   2.198  1.00  0.00           H  
HETATM   78  H40 UNL     1       4.566   1.903   1.315  1.00  0.00           H  
HETATM   79  H41 UNL     1       7.385   1.758   1.714  1.00  0.00           H  
HETATM   80  H42 UNL     1       7.109   3.614   0.778  1.00  0.00           H  
HETATM   81  H43 UNL     1       8.429   1.052  -0.159  1.00  0.00           H  
HETATM   82  H44 UNL     1       7.686   1.350  -2.099  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3   37   42
CONECT    3    4
CONECT    4    5   34   43
CONECT    5    6
CONECT    6    7   33   44
CONECT    7    8   45   46
CONECT    8    9   47   48
CONECT    9   10   12   31
CONECT   10   11   49   50
CONECT   11   51
CONECT   12   13   28   52
CONECT   13   14   53   54
CONECT   14   15   55   56
CONECT   15   16   17   26
CONECT   16   57   58   59
CONECT   17   18   24   60
CONECT   18   19   19   23
CONECT   19   20   61
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   62   63
CONECT   24   25   64   65
CONECT   25   26   66   67
CONECT   26   27   28
CONECT   27   68
CONECT   28   29   69
CONECT   29   30   70   71
CONECT   30   31   72   73
CONECT   31   32   33
CONECT   32   74
CONECT   33   75   76
CONECT   34   35   77   78
CONECT   35   36   37   79
CONECT   36   80
CONECT   37   38   81
CONECT   38   82
END

HMDB0041137
     RDKit          3D
Corchorosol A
 82 87  0  0  0  0  0  0  0  0999 V2000
    7.8478   -1.4641   -0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0877   -0.5659    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7699   -0.9399    0.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8849    0.1472    0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6839   -0.3887    0.6298 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6247   -0.1167   -0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6495    0.7210    0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8817   -0.2649    1.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1279   -1.0210    0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4816   -2.2285    1.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7494   -2.9014    1.5718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2746   -0.1100    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1839   -0.2373    1.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3478    0.7399    1.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2287   -0.0019    0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8126   -1.1799    1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3705    0.7468   -0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9987    1.8067    0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2907    1.7643    0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6298    2.9625    1.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7753    3.2419    2.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4968    3.7297    1.6192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4644    3.0773    0.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7759    1.1873   -1.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2116   -0.1609   -2.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4771   -0.6262   -0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5389   -2.0185   -0.8699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0311   -0.2288   -0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4217   -1.2192   -1.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0685   -0.8462   -1.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771   -1.5159   -0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2547   -2.8703   -0.9022 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558   -1.4256   -0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3489    1.1367    1.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6906    1.7242    0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4333    3.0305    0.3950 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3203    0.8877   -0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    1.2529   -1.4928 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3494   -0.8642   -1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1733   -2.1791   -1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6604   -2.0271   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4936   -0.7634    1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7451    0.6589   -0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0555    0.4564   -1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2280    1.3625    1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0401    1.3815   -0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6219   -0.9776    1.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3313    0.2999    2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1377   -2.9390    0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7927   -1.9309    2.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6175   -3.8541    1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9131    0.9636    0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911    0.1939    2.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5581   -1.2461    1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8425    0.8769    2.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8568    1.6214    0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8374   -1.3186    0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8054   -0.9538    2.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2304   -2.1112    0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1696   -0.0187   -0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0072    0.9737    0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5405    3.0144    1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2577    3.6937    0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9857    1.9288   -1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5721    1.5421   -2.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0620   -0.8229   -2.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5592    0.0632   -2.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7390   -2.3759   -1.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    0.7424   -1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5748   -2.2302   -1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8569   -1.0524   -2.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620    0.2337   -1.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5794   -1.3317   -2.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5399   -3.1877   -1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411   -2.2863   -0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4322   -1.6570   -1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    0.6190    2.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5655    1.9033    1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3850    1.7575    1.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1085    3.6141    0.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4293    1.0522   -0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6857    1.3498   -2.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 17 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
  4 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37  2  1  0
 33  6  1  0
 31  9  1  0
 28 12  1  0
 26 15  1  0
 23 18  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  4 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 16 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 19 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 27 68  1  0
 28 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
 30 73  1  0
 32 74  1  0
 33 75  1  0
 33 76  1  0
 34 77  1  0
 34 78  1  0
 35 79  1  0
 36 80  1  0
 37 81  1  0
 38 82  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Helveticosol	HMDB

Chemical Formula

C₂₉H₄₄O₉

Average Molecular Weight

536.6543

Monoisotopic Molecular Weight

536.298533006

IUPAC Name

4-{5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-7,11-dihydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-2,5-dihydrofuran-2-one

Traditional Name

4-{5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-7,11-dihydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-5H-furan-2-one

CAS Registry Number

23838-13-3

SMILES

CC1OC(CC(O)C1O)OC1CCC2(CO)C3CCC4(C)C(CCC4(O)C3CCC2(O)C1)C1=CC(=O)OC1

InChI Identifier

InChI=1S/C29H44O9/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,16,18-22,24-25,30-31,33-35H,3-10,12-15H2,1-2H3

InChI Key

KISYRRMFQYIIFQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Cardenolide glycosides and derivatives

Alternative Parents

Substituents

Cardanolide-glycoside
Steroidal glycoside
19-hydroxysteroid
14-hydroxysteroid
5-hydroxysteroid
Hydroxysteroid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
2-furanone
Monosaccharide
Oxane
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Carboxylic acid ester
Lactone
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Primary alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0041137)

Biofluid or Excreta

Urine (HMDB: HMDB0041137)

Tissue substructure

Hepatic tissue (HMDB: HMDB0041137)

Cellular substructure

Extracellular (HMDB: HMDB0041137)
Cytoplasm (HMDB: HMDB0041137)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041137)

Source

Endogenous

Endogenous (HMDB: HMDB0041137)

Plant

Plant (HMDB: HMDB0041137)

Animal

Animal (HMDB: HMDB0041137)

Exogenous

Food

Food (HMDB: HMDB0041137)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0041137)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0041137)

Cellular process

Cell signaling (HMDB: HMDB0041137)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0041137)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0041137)

Nutrient

Nutrient (HMDB: HMDB0041137)

Molecular messenger

Signaling molecule (HMDB: HMDB0041137)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041137)

Emulsifier (HMDB: HMDB0041137)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.27 g/L	ALOGPS
logP	0.02	ALOGPS
logP	0.73	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	7.18	ChemAxon
pKa (Strongest Basic)	0.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.91 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	136.26 m³·mol⁻¹	ChemAxon
Polarizability	58.76 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	220.082	31661259
DarkChem	[M-H]-	210.664	31661259
DeepCCS	[M+H]+	213.907	30932474
DeepCCS	[M-H]-	211.512	30932474
DeepCCS	[M-2H]-	244.395	30932474
DeepCCS	[M+Na]+	219.827	30932474
AllCCS	[M+H]+	226.8	32859911
AllCCS	[M+H-H2O]+	225.6	32859911
AllCCS	[M+NH4]+	227.9	32859911
AllCCS	[M+Na]+	228.3	32859911
AllCCS	[M-H]-	216.8	32859911
AllCCS	[M+Na-2H]-	219.1	32859911
AllCCS	[M+HCOO]-	221.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Corchorosol A	CC1OC(CC(O)C1O)OC1CCC2(CO)C3CCC4(C)C(CCC4(O)C3CCC2(O)C1)C1=CC(=O)OC1	3372.3	Standard polar	33892256
Corchorosol A	CC1OC(CC(O)C1O)OC1CCC2(CO)C3CCC4(C)C(CCC4(O)C3CCC2(O)C1)C1=CC(=O)OC1	4047.1	Standard non polar	33892256
Corchorosol A	CC1OC(CC(O)C1O)OC1CCC2(CO)C3CCC4(C)C(CCC4(O)C3CCC2(O)C1)C1=CC(=O)OC1	4982.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Corchorosol A,1TMS,isomer #1	CC1OC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)CC(O[Si](C)(C)C)C1O	4687.5	Semi standard non polar	33892256
Corchorosol A,1TMS,isomer #2	CC1OC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)CC(O)C1O[Si](C)(C)C	4694.4	Semi standard non polar	33892256
Corchorosol A,1TMS,isomer #3	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)CC(O)C1O	4622.8	Semi standard non polar	33892256
Corchorosol A,1TMS,isomer #4	CC1OC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)CC(O)C1O	4686.9	Semi standard non polar	33892256
Corchorosol A,1TMS,isomer #5	CC1OC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)CC(O)C1O	4658.5	Semi standard non polar	33892256
Corchorosol A,2TMS,isomer #1	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)CC(O[Si](C)(C)C)C1O	4563.9	Semi standard non polar	33892256
Corchorosol A,2TMS,isomer #10	CC1OC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)CC(O)C1O	4622.4	Semi standard non polar	33892256
Corchorosol A,2TMS,isomer #2	CC1OC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)CC(O[Si](C)(C)C)C1O	4624.6	Semi standard non polar	33892256
Corchorosol A,2TMS,isomer #3	CC1OC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)CC(O[Si](C)(C)C)C1O	4603.6	Semi standard non polar	33892256
Corchorosol A,2TMS,isomer #4	CC1OC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)CC(O[Si](C)(C)C)C1O[Si](C)(C)C	4669.3	Semi standard non polar	33892256
Corchorosol A,2TMS,isomer #5	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)CC(O)C1O[Si](C)(C)C	4590.0	Semi standard non polar	33892256
Corchorosol A,2TMS,isomer #6	CC1OC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)CC(O)C1O[Si](C)(C)C	4648.3	Semi standard non polar	33892256
Corchorosol A,2TMS,isomer #7	CC1OC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)CC(O)C1O[Si](C)(C)C	4622.7	Semi standard non polar	33892256
Corchorosol A,2TMS,isomer #8	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)CC(O)C1O	4591.9	Semi standard non polar	33892256
Corchorosol A,2TMS,isomer #9	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)CC(O)C1O	4592.4	Semi standard non polar	33892256
Corchorosol A,3TMS,isomer #1	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)CC(O[Si](C)(C)C)C1O	4438.1	Semi standard non polar	33892256
Corchorosol A,3TMS,isomer #10	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)CC(O)C1O	4495.7	Semi standard non polar	33892256
Corchorosol A,3TMS,isomer #2	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)CC(O[Si](C)(C)C)C1O	4456.7	Semi standard non polar	33892256
Corchorosol A,3TMS,isomer #3	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)CC(O[Si](C)(C)C)C1O[Si](C)(C)C	4499.1	Semi standard non polar	33892256
Corchorosol A,3TMS,isomer #4	CC1OC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)CC(O[Si](C)(C)C)C1O	4448.3	Semi standard non polar	33892256
Corchorosol A,3TMS,isomer #5	CC1OC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)CC(O[Si](C)(C)C)C1O[Si](C)(C)C	4523.3	Semi standard non polar	33892256
Corchorosol A,3TMS,isomer #6	CC1OC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)CC(O[Si](C)(C)C)C1O[Si](C)(C)C	4517.3	Semi standard non polar	33892256
Corchorosol A,3TMS,isomer #7	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)CC(O)C1O[Si](C)(C)C	4479.8	Semi standard non polar	33892256
Corchorosol A,3TMS,isomer #8	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)CC(O)C1O[Si](C)(C)C	4492.6	Semi standard non polar	33892256
Corchorosol A,3TMS,isomer #9	CC1OC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)CC(O)C1O[Si](C)(C)C	4490.8	Semi standard non polar	33892256
Corchorosol A,4TMS,isomer #1	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)CC(O[Si](C)(C)C)C1O	4307.6	Semi standard non polar	33892256
Corchorosol A,4TMS,isomer #2	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)CC(O[Si](C)(C)C)C1O[Si](C)(C)C	4338.0	Semi standard non polar	33892256
Corchorosol A,4TMS,isomer #3	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)CC(O[Si](C)(C)C)C1O[Si](C)(C)C	4372.4	Semi standard non polar	33892256
Corchorosol A,4TMS,isomer #4	CC1OC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)CC(O[Si](C)(C)C)C1O[Si](C)(C)C	4340.2	Semi standard non polar	33892256
Corchorosol A,4TMS,isomer #5	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)CC(O)C1O[Si](C)(C)C	4349.9	Semi standard non polar	33892256
Corchorosol A,5TMS,isomer #1	CC1OC(OC2CCC3(CO[Si](C)(C)C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)CC(O[Si](C)(C)C)C1O[Si](C)(C)C	4225.5	Semi standard non polar	33892256
Corchorosol A,1TBDMS,isomer #1	CC1OC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)CC(O[Si](C)(C)C(C)(C)C)C1O	4901.5	Semi standard non polar	33892256
Corchorosol A,1TBDMS,isomer #2	CC1OC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)CC(O)C1O[Si](C)(C)C(C)(C)C	4918.5	Semi standard non polar	33892256
Corchorosol A,1TBDMS,isomer #3	CC1OC(OC2CCC3(CO[Si](C)(C)C(C)(C)C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)CC(O)C1O	4843.6	Semi standard non polar	33892256
Corchorosol A,1TBDMS,isomer #4	CC1OC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O)C2)CC(O)C1O	4887.0	Semi standard non polar	33892256
Corchorosol A,1TBDMS,isomer #5	CC1OC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)CC(O)C1O	4864.5	Semi standard non polar	33892256
Corchorosol A,2TBDMS,isomer #1	CC1OC(OC2CCC3(CO[Si](C)(C)C(C)(C)C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)CC(O[Si](C)(C)C(C)(C)C)C1O	4986.3	Semi standard non polar	33892256
Corchorosol A,2TBDMS,isomer #10	CC1OC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)CC(O)C1O	5034.3	Semi standard non polar	33892256
Corchorosol A,2TBDMS,isomer #2	CC1OC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O)C2)CC(O[Si](C)(C)C(C)(C)C)C1O	5024.5	Semi standard non polar	33892256
Corchorosol A,2TBDMS,isomer #3	CC1OC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)CC(O[Si](C)(C)C(C)(C)C)C1O	5017.6	Semi standard non polar	33892256
Corchorosol A,2TBDMS,isomer #4	CC1OC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)CC(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5092.5	Semi standard non polar	33892256
Corchorosol A,2TBDMS,isomer #5	CC1OC(OC2CCC3(CO[Si](C)(C)C(C)(C)C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)CC(O)C1O[Si](C)(C)C(C)(C)C	5021.4	Semi standard non polar	33892256
Corchorosol A,2TBDMS,isomer #6	CC1OC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O)C2)CC(O)C1O[Si](C)(C)C(C)(C)C	5060.7	Semi standard non polar	33892256
Corchorosol A,2TBDMS,isomer #7	CC1OC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)CC(O)C1O[Si](C)(C)C(C)(C)C	5049.9	Semi standard non polar	33892256
Corchorosol A,2TBDMS,isomer #8	CC1OC(OC2CCC3(CO[Si](C)(C)C(C)(C)C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O)C2)CC(O)C1O	5010.4	Semi standard non polar	33892256
Corchorosol A,2TBDMS,isomer #9	CC1OC(OC2CCC3(CO[Si](C)(C)C(C)(C)C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)CC(O)C1O	5017.7	Semi standard non polar	33892256
Corchorosol A,3TBDMS,isomer #1	CC1OC(OC2CCC3(CO[Si](C)(C)C(C)(C)C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O)C2)CC(O[Si](C)(C)C(C)(C)C)C1O	5058.4	Semi standard non polar	33892256
Corchorosol A,3TBDMS,isomer #10	CC1OC(OC2CCC3(CO[Si](C)(C)C(C)(C)C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)CC(O)C1O	5127.9	Semi standard non polar	33892256
Corchorosol A,3TBDMS,isomer #2	CC1OC(OC2CCC3(CO[Si](C)(C)C(C)(C)C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)CC(O[Si](C)(C)C(C)(C)C)C1O	5080.4	Semi standard non polar	33892256
Corchorosol A,3TBDMS,isomer #3	CC1OC(OC2CCC3(CO[Si](C)(C)C(C)(C)C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)CC(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5114.4	Semi standard non polar	33892256
Corchorosol A,3TBDMS,isomer #4	CC1OC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)CC(O[Si](C)(C)C(C)(C)C)C1O	5066.8	Semi standard non polar	33892256
Corchorosol A,3TBDMS,isomer #5	CC1OC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O)C2)CC(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5126.6	Semi standard non polar	33892256
Corchorosol A,3TBDMS,isomer #6	CC1OC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)CC(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5135.2	Semi standard non polar	33892256
Corchorosol A,3TBDMS,isomer #7	CC1OC(OC2CCC3(CO[Si](C)(C)C(C)(C)C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O)C2)CC(O)C1O[Si](C)(C)C(C)(C)C	5115.5	Semi standard non polar	33892256
Corchorosol A,3TBDMS,isomer #8	CC1OC(OC2CCC3(CO[Si](C)(C)C(C)(C)C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)CC(O)C1O[Si](C)(C)C(C)(C)C	5139.2	Semi standard non polar	33892256
Corchorosol A,3TBDMS,isomer #9	CC1OC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)CC(O)C1O[Si](C)(C)C(C)(C)C	5119.7	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 - Corchorosol A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ce9-2429180000-b3d943cdf1fe051533b2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchorosol A GC-MS (2 TMS) - 70eV, Positive	splash10-0gb9-2430709000-b5b54bcb60c634855266	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchorosol A GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchorosol A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchorosol A GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchorosol A GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchorosol A GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchorosol A GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchorosol A GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchorosol A GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchorosol A GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchorosol A GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchorosol A GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchorosol A GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchorosol A GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchorosol A GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchorosol A GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchorosol A GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchorosol A GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchorosol A GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchorosol A GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchorosol A GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchorosol A GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchorosol A GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchorosol A GC-MS (TMS_3_9) - 70eV, Positive	Not Available	2021-10-13	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 - Corchorosol A 10V, Positive-QTOF	splash10-0ldr-0005490000-64b99269b85ec1ec4892	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchorosol A 20V, Positive-QTOF	splash10-000i-0209220000-83fbac02e1fea6d59172	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchorosol A 40V, Positive-QTOF	splash10-000i-1339110000-bbcebc061c8bf2b9e4e4	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchorosol A 10V, Negative-QTOF	splash10-000i-0003590000-7e4e6a002ae62a7b49f3	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchorosol A 20V, Negative-QTOF	splash10-052r-1105920000-37301b82829b6857ca73	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchorosol A 40V, Negative-QTOF	splash10-0a4r-4008900000-74ec68fe4b20a4480c48	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchorosol A 10V, Positive-QTOF	splash10-000i-0008290000-aefd68e23089d3635171	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchorosol A 20V, Positive-QTOF	splash10-0fy9-1508790000-b561bd6aa8639b512e97	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchorosol A 40V, Positive-QTOF	splash10-01qa-4973300000-4af7df7e1421df9b9bfd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchorosol A 10V, Negative-QTOF	splash10-000i-0001690000-4684ecb4b0aed5c9520c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchorosol A 20V, Negative-QTOF	splash10-0019-2002970000-f0a518986739ab852c60	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchorosol A 40V, Negative-QTOF	splash10-0006-9102410000-8c98473484855c3aff5f	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
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

FDB021022

KNApSAcK ID

Not Available

Chemspider ID

3462642

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4254782

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 Corchorosol A (HMDB0041137)

MOL for HMDB0041137 (Corchorosol A)

3D MOL for HMDB0041137 (Corchorosol A)

3D SDF for HMDB0041137 (Corchorosol A)

3D-SDF for HMDB0041137 (Corchorosol A)

PDB for HMDB0041137 (Corchorosol A)

3D PDB for HMDB0041137 (Corchorosol A)

SMILES for HMDB0041137 (Corchorosol A)

INCHI for HMDB0041137 (Corchorosol A)

Structure for HMDB0041137 (Corchorosol A)

3D Structure for HMDB0041137 (Corchorosol A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra