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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:02:47 UTC

Update Date

2022-03-07 02:54:22 UTC

HMDB ID

HMDB0035103

Secondary Accession Numbers

HMDB35103

Metabolite Identification

Common Name

Lansioside C

Description

Lansioside C belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Lansioside C has been detected, but not quantified in, fruits. This could make lansioside C a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Lansioside C.

Structure

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


  Mrv0541 02241210462D          

 42 45  0  0  0  0            999 V2000
   -1.7625   -1.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7625   -1.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0487   -2.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3362   -1.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3362   -1.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0487   -0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3775   -2.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0900   -1.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0900   -1.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3775   -0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888   -0.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888    0.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3155    0.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3775    0.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4613   -3.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6361   -3.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4777   -2.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3362   -0.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9152   -1.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999   -0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9096   -0.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9096    0.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999    0.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6636   -0.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9096    1.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999    1.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9096    1.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9096    2.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6302    3.1723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999    3.1723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6302    0.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3386    0.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6302    1.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1929   -1.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1929   -1.1092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9082   -0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6234   -1.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6234   -1.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9082   -2.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9082   -3.1723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3386   -2.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3386   -0.6980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 17 34  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 34 35  1  0  0  0  0
 34 39  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 38 41  1  0  0  0  0
 39 40  1  0  0  0  0
M  END

HMDB0035103
     RDKit          3D
Lansioside C
 98101  0  0  0  0  0  0  0  0999 V2000
   -8.1112   -0.5024    1.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0960   -1.1250    0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4731   -1.8737   -0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7292   -1.0898    1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7028   -0.6236    2.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3992   -1.2028    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3250   -0.8859    2.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0364   -1.4347    2.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5352   -0.0018    1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3466    0.5803    0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2868   -0.2693   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975    0.6120   -0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6143    1.5344   -1.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6466    1.4206   -2.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3122    2.7177   -1.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6290    2.0365   -2.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0418    1.1342   -1.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4962    0.7810   -1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8972   -0.2354   -2.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2347    2.0725   -1.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976    0.4269    0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9016   -0.4911    0.1592 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1055   -0.1234    0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0303   -0.0068   -0.2846 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7956   -1.1338   -0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6722   -1.4982    0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0062   -1.1537    0.4444 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0928   -0.8882    1.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5510    0.4478    1.9281 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5776   -0.9297    1.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2507   -2.2982    1.6880 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7087   -0.0776    1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7144   -0.8418    0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1139   -0.0499   -0.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9527   -0.9330   -2.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6657   -0.4415    0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1812   -1.4963   -0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1151    0.7357   -0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6435    1.9111    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0233    2.9162   -0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1791    3.6365   -1.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3519    3.0429   -1.2346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9601    0.0657    2.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0946   -0.6013    0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1956   -2.9578   -0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5916   -1.9372   -0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1157   -1.4747   -1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4537   -2.2009    1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5631   -1.0846    3.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7516    0.4522    2.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3811   -1.8195    3.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0974   -1.7059    3.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2006   -0.6878    2.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7652   -2.4058    2.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0383    0.9139    1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8158    1.1631    1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151    1.3827   -0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7277   -0.7047   -1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9891   -1.1474    0.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887    1.2457    0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3357    0.5908   -2.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576    2.1923   -3.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0183    3.3357   -2.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5281    3.2160   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5026    1.5249   -3.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3803    2.8132   -2.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5424   -1.2508   -2.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0256   -0.3018   -2.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2973    1.9379   -1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8563    2.9421   -1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3043    2.2011   -2.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1828    1.3791    0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1030   -1.9748   -0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4360   -0.9469   -1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6265   -2.5950    0.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2511   -1.1918   -0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5068   -1.3720    2.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1475    0.8971    2.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2400   -0.5661    2.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7006   -2.5985    2.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1586    0.7493    1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0469   -0.7636    1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9173   -1.1446    0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1537   -1.8161   -0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4593   -0.5976   -3.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680   -1.9894   -1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361   -1.0381   -2.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0125   -2.2358   -0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9428   -1.0978   -1.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3959   -2.1410   -0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2668    1.0921   -1.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8915    0.4507   -1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5045    1.7834    0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8864    2.4680    0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0030    2.2762   -1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
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  9 36  1  0
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 32 84  1  0
 32 85  1  0
 33 86  1  0
 33 87  1  0
 35 88  1  0
 35 89  1  0
 35 90  1  0
 37 91  1  0
 37 92  1  0
 37 93  1  0
 38 94  1  0
 38 95  1  0
 39 96  1  0
 39 97  1  0
 42 98  1  0
M  END


  Mrv0541 02241210462D          

 42 45  0  0  0  0            999 V2000
   -1.7625   -1.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7625   -1.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0487   -2.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3362   -1.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3362   -1.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0487   -0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3775   -2.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0900   -1.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0900   -1.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3775   -0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888   -0.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888    0.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3155    0.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3775    0.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4613   -3.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6361   -3.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4777   -2.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3362   -0.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9152   -1.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999   -0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9096   -0.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9096    0.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999    0.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6636   -0.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9096    1.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999    1.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9096    1.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9096    2.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6302    3.1723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999    3.1723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6302    0.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3386    0.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6302    1.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1929   -1.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1929   -1.1092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6234   -1.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6234   -1.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9082   -2.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 34 35  1  0  0  0  0
 34 39  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 38 41  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035103

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=C)C1CC=C(C)C(CCC2C(=C)CCC3C(C)(C)C(CCC23C)OC2OCC(O)C(O)C2O)C1(C)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H56O7/c1-20(2)23-11-9-21(3)24(34(23,7)18-16-29(37)38)12-13-25-22(4)10-14-27-33(5,6)28(15-17-35(25,27)8)42-32-31(40)30(39)26(36)19-41-32/h9,23-28,30-32,36,39-40H,1,4,10-19H2,2-3,5-8H3,(H,37,38)

> <INCHI_KEY>
ILGQYZQREAJTIJ-UHFFFAOYSA-N

> <FORMULA>
C35H56O7

> <MOLECULAR_WEIGHT>
588.8149

> <EXACT_MASS>
588.402604146

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
67.87643565649581

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[2-(2-{5,5,8a-trimethyl-2-methylidene-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]-decahydronaphthalen-1-yl}ethyl)-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid

> <ALOGPS_LOGP>
5.40

> <JCHEM_LOGP>
5.608123183999999

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.246264980990995

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.616788699647063

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265806236668267

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
163.56060000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[2-(2-{5,5,8a-trimethyl-2-methylidene-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]-hexahydro-1H-naphthalen-1-yl}ethyl)-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035103
     RDKit          3D
Lansioside C
 98101  0  0  0  0  0  0  0  0999 V2000
   -8.1112   -0.5024    1.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0960   -1.1250    0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4731   -1.8737   -0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7292   -1.0898    1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7028   -0.6236    2.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3992   -1.2028    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3250   -0.8859    2.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0364   -1.4347    2.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5352   -0.0018    1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3466    0.5803    0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2868   -0.2693   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975    0.6120   -0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6143    1.5344   -1.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6466    1.4206   -2.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3122    2.7177   -1.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6290    2.0365   -2.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0418    1.1342   -1.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4962    0.7810   -1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8972   -0.2354   -2.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2347    2.0725   -1.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976    0.4269    0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9016   -0.4911    0.1592 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1055   -0.1234    0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0303   -0.0068   -0.2846 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7956   -1.1338   -0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6722   -1.4982    0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0062   -1.1537    0.4444 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0928   -0.8882    1.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7277   -0.7047   -1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9891   -1.1474    0.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887    1.2457    0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3357    0.5908   -2.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576    2.1923   -3.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5026    1.5249   -3.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5424   -1.2508   -2.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0256   -0.3018   -2.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2973    1.9379   -1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8563    2.9421   -1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3043    2.2011   -2.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1828    1.3791    0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2511   -1.1918   -0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
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 19 70  1  0
 20 71  1  0
 20 72  1  0
 20 73  1  0
 21 74  1  0
 23 75  1  0
 25 76  1  0
 25 77  1  0
 26 78  1  0
 27 79  1  0
 28 80  1  0
 29 81  1  0
 30 82  1  0
 31 83  1  0
 32 84  1  0
 32 85  1  0
 33 86  1  0
 33 87  1  0
 35 88  1  0
 35 89  1  0
 35 90  1  0
 37 91  1  0
 37 92  1  0
 37 93  1  0
 38 94  1  0
 38 95  1  0
 39 96  1  0
 39 97  1  0
 42 98  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.290  -2.071   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.290  -3.611   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.958  -4.381   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.628  -3.611   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.628  -2.071   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.958  -1.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.705  -4.381   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.035  -3.611   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.035  -2.071   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.705  -1.303   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.646  -0.995   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.646   0.538   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.456   1.164   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.705   0.230   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.728  -5.716   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.187  -5.716   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.625  -4.381   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.628  -0.530   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.575  -2.071   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.973  -1.760   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.298  -0.995   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.298   0.538   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.973   1.300   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.105  -0.995   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.298   2.071   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.973   2.841   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.298   3.611   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.298   5.151   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.643   5.922   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.973   5.922   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.643   1.300   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.965   0.538   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.643   2.841   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.960  -3.611   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.960  -2.071   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -7.295  -1.303   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.630  -2.071   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.630  -3.611   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.295  -4.381   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -7.295  -5.922   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -9.965  -4.381   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -9.965  -1.303   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   17                                                  
CONECT    3    2    4   15   16                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   18                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   19                                                  
CONECT   10    5    9   14                                                  
CONECT   11   12   20   24                                                  
CONECT   12   11   13   23                                                  
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15    3                                                            
CONECT   16    3                                                            
CONECT   17    2   34                                                       
CONECT   18    5                                                            
CONECT   19    9                                                            
CONECT   20   11   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   31                                                  
CONECT   23   12   22   25   26                                             
CONECT   24   11                                                            
CONECT   25   23                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   22   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   17   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39   41                                                  
CONECT   39   34   38   40                                                  
CONECT   40   39                                                            
CONECT   41   38                                                            
CONECT   42   37                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

COMPND    HMDB0035103
HETATM    1  C1  UNL     1      -8.111  -0.502   1.198  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.096  -1.125   0.545  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.473  -1.874  -0.678  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.729  -1.090   1.068  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.703  -0.624   2.533  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.399  -1.203   3.041  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.325  -0.886   2.320  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.036  -1.435   2.787  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.535  -0.002   1.159  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.347   0.580   0.534  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.287  -0.269  -0.054  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.197   0.612  -0.542  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.614   1.534  -1.605  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.647   1.421  -2.397  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.312   2.718  -1.849  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.629   2.036  -2.284  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.042   1.134  -1.158  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.496   0.781  -1.183  1.00  0.00           C  
HETATM   19  C19 UNL     1       3.897  -0.235  -2.189  1.00  0.00           C  
HETATM   20  C20 UNL     1       4.235   2.072  -1.574  1.00  0.00           C  
HETATM   21  C21 UNL     1       3.898   0.427   0.233  1.00  0.00           C  
HETATM   22  O1  UNL     1       4.902  -0.491   0.159  1.00  0.00           O  
HETATM   23  C22 UNL     1       6.105  -0.123   0.707  1.00  0.00           C  
HETATM   24  O2  UNL     1       7.030  -0.007  -0.285  1.00  0.00           O  
HETATM   25  C23 UNL     1       7.796  -1.134  -0.550  1.00  0.00           C  
HETATM   26  C24 UNL     1       8.672  -1.498   0.630  1.00  0.00           C  
HETATM   27  O3  UNL     1      10.006  -1.154   0.444  1.00  0.00           O  
HETATM   28  C25 UNL     1       8.093  -0.888   1.898  1.00  0.00           C  
HETATM   29  O4  UNL     1       8.551   0.448   1.928  1.00  0.00           O  
HETATM   30  C26 UNL     1       6.578  -0.930   1.848  1.00  0.00           C  
HETATM   31  O5  UNL     1       6.251  -2.298   1.688  1.00  0.00           O  
HETATM   32  C27 UNL     1       2.709  -0.078   1.033  1.00  0.00           C  
HETATM   33  C28 UNL     1       1.714  -0.842   0.191  1.00  0.00           C  
HETATM   34  C29 UNL     1       1.114  -0.050  -0.924  1.00  0.00           C  
HETATM   35  C30 UNL     1       0.953  -0.933  -2.129  1.00  0.00           C  
HETATM   36  C31 UNL     1      -4.666  -0.441   0.234  1.00  0.00           C  
HETATM   37  C32 UNL     1      -4.181  -1.496  -0.741  1.00  0.00           C  
HETATM   38  C33 UNL     1      -5.115   0.736  -0.564  1.00  0.00           C  
HETATM   39  C34 UNL     1      -5.643   1.911   0.168  1.00  0.00           C  
HETATM   40  C35 UNL     1      -6.023   2.916  -0.895  1.00  0.00           C  
HETATM   41  O6  UNL     1      -5.179   3.636  -1.477  1.00  0.00           O  
HETATM   42  O7  UNL     1      -7.352   3.043  -1.235  1.00  0.00           O  
HETATM   43  H1  UNL     1      -7.960   0.066   2.089  1.00  0.00           H  
HETATM   44  H2  UNL     1      -9.095  -0.601   0.781  1.00  0.00           H  
HETATM   45  H3  UNL     1      -7.196  -2.958  -0.497  1.00  0.00           H  
HETATM   46  H4  UNL     1      -8.592  -1.937  -0.787  1.00  0.00           H  
HETATM   47  H5  UNL     1      -7.116  -1.475  -1.621  1.00  0.00           H  
HETATM   48  H6  UNL     1      -5.454  -2.201   1.191  1.00  0.00           H  
HETATM   49  H7  UNL     1      -6.563  -1.085   3.029  1.00  0.00           H  
HETATM   50  H8  UNL     1      -5.752   0.452   2.648  1.00  0.00           H  
HETATM   51  H9  UNL     1      -4.381  -1.819   3.921  1.00  0.00           H  
HETATM   52  H10 UNL     1      -2.097  -1.706   3.897  1.00  0.00           H  
HETATM   53  H11 UNL     1      -1.201  -0.688   2.788  1.00  0.00           H  
HETATM   54  H12 UNL     1      -1.765  -2.406   2.325  1.00  0.00           H  
HETATM   55  H13 UNL     1      -4.038   0.914   1.677  1.00  0.00           H  
HETATM   56  H14 UNL     1      -1.816   1.163   1.385  1.00  0.00           H  
HETATM   57  H15 UNL     1      -2.615   1.383  -0.156  1.00  0.00           H  
HETATM   58  H16 UNL     1      -1.728  -0.705  -1.020  1.00  0.00           H  
HETATM   59  H17 UNL     1      -0.989  -1.147   0.510  1.00  0.00           H  
HETATM   60  H18 UNL     1       0.089   1.246   0.372  1.00  0.00           H  
HETATM   61  H19 UNL     1      -2.336   0.591  -2.352  1.00  0.00           H  
HETATM   62  H20 UNL     1      -1.858   2.192  -3.164  1.00  0.00           H  
HETATM   63  H21 UNL     1      -0.018   3.336  -2.670  1.00  0.00           H  
HETATM   64  H22 UNL     1       0.528   3.216  -0.894  1.00  0.00           H  
HETATM   65  H23 UNL     1       1.503   1.525  -3.246  1.00  0.00           H  
HETATM   66  H24 UNL     1       2.380   2.813  -2.407  1.00  0.00           H  
HETATM   67  H25 UNL     1       1.914   1.764  -0.222  1.00  0.00           H  
HETATM   68  H26 UNL     1       3.542  -1.251  -2.037  1.00  0.00           H  
HETATM   69  H27 UNL     1       3.712   0.187  -3.198  1.00  0.00           H  
HETATM   70  H28 UNL     1       5.026  -0.302  -2.134  1.00  0.00           H  
HETATM   71  H29 UNL     1       5.297   1.938  -1.216  1.00  0.00           H  
HETATM   72  H30 UNL     1       3.856   2.942  -1.011  1.00  0.00           H  
HETATM   73  H31 UNL     1       4.304   2.201  -2.654  1.00  0.00           H  
HETATM   74  H32 UNL     1       4.183   1.379   0.732  1.00  0.00           H  
HETATM   75  H33 UNL     1       5.936   0.926   1.104  1.00  0.00           H  
HETATM   76  H34 UNL     1       7.103  -1.975  -0.743  1.00  0.00           H  
HETATM   77  H35 UNL     1       8.436  -0.947  -1.410  1.00  0.00           H  
HETATM   78  H36 UNL     1       8.626  -2.595   0.754  1.00  0.00           H  
HETATM   79  H37 UNL     1      10.251  -1.192  -0.509  1.00  0.00           H  
HETATM   80  H38 UNL     1       8.507  -1.372   2.805  1.00  0.00           H  
HETATM   81  H39 UNL     1       8.147   0.897   2.716  1.00  0.00           H  
HETATM   82  H40 UNL     1       6.240  -0.566   2.844  1.00  0.00           H  
HETATM   83  H41 UNL     1       5.701  -2.598   2.450  1.00  0.00           H  
HETATM   84  H42 UNL     1       2.159   0.749   1.526  1.00  0.00           H  
HETATM   85  H43 UNL     1       3.047  -0.764   1.831  1.00  0.00           H  
HETATM   86  H44 UNL     1       0.917  -1.145   0.891  1.00  0.00           H  
HETATM   87  H45 UNL     1       2.154  -1.816  -0.167  1.00  0.00           H  
HETATM   88  H46 UNL     1       1.459  -0.598  -3.029  1.00  0.00           H  
HETATM   89  H47 UNL     1       1.268  -1.989  -1.930  1.00  0.00           H  
HETATM   90  H48 UNL     1      -0.136  -1.038  -2.419  1.00  0.00           H  
HETATM   91  H49 UNL     1      -5.013  -2.236  -0.944  1.00  0.00           H  
HETATM   92  H50 UNL     1      -3.943  -1.098  -1.736  1.00  0.00           H  
HETATM   93  H51 UNL     1      -3.396  -2.141  -0.287  1.00  0.00           H  
HETATM   94  H52 UNL     1      -4.267   1.092  -1.182  1.00  0.00           H  
HETATM   95  H53 UNL     1      -5.892   0.451  -1.320  1.00  0.00           H  
HETATM   96  H54 UNL     1      -6.505   1.783   0.803  1.00  0.00           H  
HETATM   97  H55 UNL     1      -4.886   2.468   0.768  1.00  0.00           H  
HETATM   98  H56 UNL     1      -8.003   2.276  -1.186  1.00  0.00           H  
CONECT    1    2    2   43   44
CONECT    2    3    4
CONECT    3   45   46   47
CONECT    4    5   36   48
CONECT    5    6   49   50
CONECT    6    7    7   51
CONECT    7    8    9
CONECT    8   52   53   54
CONECT    9   10   36   55
CONECT   10   11   56   57
CONECT   11   12   58   59
CONECT   12   13   34   60
CONECT   13   14   14   15
CONECT   14   61   62
CONECT   15   16   63   64
CONECT   16   17   65   66
CONECT   17   18   34   67
CONECT   18   19   20   21
CONECT   19   68   69   70
CONECT   20   71   72   73
CONECT   21   22   32   74
CONECT   22   23
CONECT   23   24   30   75
CONECT   24   25
CONECT   25   26   76   77
CONECT   26   27   28   78
CONECT   27   79
CONECT   28   29   30   80
CONECT   29   81
CONECT   30   31   82
CONECT   31   83
CONECT   32   33   84   85
CONECT   33   34   86   87
CONECT   34   35
CONECT   35   88   89   90
CONECT   36   37   38
CONECT   37   91   92   93
CONECT   38   39   94   95
CONECT   39   40   96   97
CONECT   40   41   41   42
CONECT   42   98
END

HMDB0035103
     RDKit          3D
Lansioside C
 98101  0  0  0  0  0  0  0  0999 V2000
   -8.1112   -0.5024    1.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0960   -1.1250    0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4731   -1.8737   -0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7292   -1.0898    1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7028   -0.6236    2.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3992   -1.2028    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3250   -0.8859    2.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0364   -1.4347    2.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5352   -0.0018    1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3466    0.5803    0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2868   -0.2693   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975    0.6120   -0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6143    1.5344   -1.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6466    1.4206   -2.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3122    2.7177   -1.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6290    2.0365   -2.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0418    1.1342   -1.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4962    0.7810   -1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8972   -0.2354   -2.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2347    2.0725   -1.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976    0.4269    0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9016   -0.4911    0.1592 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1055   -0.1234    0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0303   -0.0068   -0.2846 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7956   -1.1338   -0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6722   -1.4982    0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0062   -1.1537    0.4444 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0928   -0.8882    1.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5510    0.4478    1.9281 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5776   -0.9297    1.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2507   -2.2982    1.6880 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7087   -0.0776    1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7144   -0.8418    0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1139   -0.0499   -0.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9527   -0.9330   -2.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6657   -0.4415    0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1812   -1.4963   -0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1151    0.7357   -0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6435    1.9111    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0233    2.9162   -0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1791    3.6365   -1.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3519    3.0429   -1.2346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9601    0.0657    2.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0946   -0.6013    0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1956   -2.9578   -0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5916   -1.9372   -0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1157   -1.4747   -1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4537   -2.2009    1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5631   -1.0846    3.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7516    0.4522    2.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3811   -1.8195    3.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0974   -1.7059    3.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2006   -0.6878    2.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7652   -2.4058    2.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0383    0.9139    1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8158    1.1631    1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151    1.3827   -0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7277   -0.7047   -1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9891   -1.1474    0.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887    1.2457    0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3357    0.5908   -2.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576    2.1923   -3.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0183    3.3357   -2.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5281    3.2160   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5026    1.5249   -3.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3803    2.8132   -2.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137    1.7642   -0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5424   -1.2508   -2.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7122    0.1873   -3.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0256   -0.3018   -2.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2973    1.9379   -1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8563    2.9421   -1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3043    2.2011   -2.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1828    1.3791    0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9359    0.9259    1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1030   -1.9748   -0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4360   -0.9469   -1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6265   -2.5950    0.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2511   -1.1918   -0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5068   -1.3720    2.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1475    0.8971    2.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2400   -0.5661    2.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7006   -2.5985    2.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1586    0.7493    1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0469   -0.7636    1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9173   -1.1446    0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1537   -1.8161   -0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4593   -0.5976   -3.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680   -1.9894   -1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361   -1.0381   -2.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0125   -2.2358   -0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9428   -1.0978   -1.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3959   -2.1410   -0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2668    1.0921   -1.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8915    0.4507   -1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5045    1.7834    0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8864    2.4680    0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0030    2.2762   -1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-[2-(2-{5,5,8a-trimethyl-2-methylidene-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]-decahydronaphthalen-1-yl}ethyl)-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoate	HMDB

Chemical Formula

C₃₅H₅₆O₇

Average Molecular Weight

588.8149

Monoisotopic Molecular Weight

588.402604146

IUPAC Name

3-[2-(2-{5,5,8a-trimethyl-2-methylidene-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]-decahydronaphthalen-1-yl}ethyl)-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid

Traditional Name

3-[2-(2-{5,5,8a-trimethyl-2-methylidene-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]-hexahydro-1H-naphthalen-1-yl}ethyl)-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid

CAS Registry Number

87453-35-8

SMILES

CC(=C)C1CC=C(C)C(CCC2C(=C)CCC3C(C)(C)C(CCC23C)OC2OCC(O)C(O)C2O)C1(C)CCC(O)=O

InChI Identifier

InChI=1S/C35H56O7/c1-20(2)23-11-9-21(3)24(34(23,7)18-16-29(37)38)12-13-25-22(4)10-14-27-33(5,6)28(15-17-35(25,27)8)42-32-31(40)30(39)26(36)19-41-32/h9,23-28,30-32,36,39-40H,1,4,10-19H2,2-3,5-8H3,(H,37,38)

InChI Key

ILGQYZQREAJTIJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

O-glycosyl compound
Bicyclic monoterpenoid
Monoterpenoid
P-menthane monoterpenoid
Monosaccharide
Oxane
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Polyol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0035103)

Cellular substructure

Extracellular (HMDB: HMDB0035103)
Membrane (HMDB: HMDB0035103)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035103)

Source

Endogenous

Endogenous (HMDB: HMDB0035103)

Plant

Plant (HMDB: HMDB0035103)

Exogenous

Food

Food (HMDB: HMDB0035103)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0035103)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035103)

Nutrient

Nutrient (HMDB: HMDB0035103)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035103)

Emulsifier (HMDB: HMDB0035103)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	124.5 - 126 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	4.5e-06 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.008 g/L	ALOGPS
logP	5.4	ALOGPS
logP	5.61	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	4.62	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	163.56 m³·mol⁻¹	ChemAxon
Polarizability	67.88 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]+	235.428	31661259
DarkChem	[M-H]-	222.733	31661259
DeepCCS	[M-2H]-	263.966	30932474
DeepCCS	[M+Na]+	239.391	30932474
AllCCS	[M+H]+	245.4	32859911
AllCCS	[M+H-H2O]+	244.4	32859911
AllCCS	[M+NH4]+	246.3	32859911
AllCCS	[M+Na]+	246.6	32859911
AllCCS	[M-H]-	226.5	32859911
AllCCS	[M+Na-2H]-	230.3	32859911
AllCCS	[M+HCOO]-	234.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lansioside C	CC(=C)C1CC=C(C)C(CCC2C(=C)CCC3C(C)(C)C(CCC23C)OC2OCC(O)C(O)C2O)C1(C)CCC(O)=O	3374.4	Standard polar	33892256
Lansioside C	CC(=C)C1CC=C(C)C(CCC2C(=C)CCC3C(C)(C)C(CCC23C)OC2OCC(O)C(O)C2O)C1(C)CCC(O)=O	3602.1	Standard non polar	33892256
Lansioside C	CC(=C)C1CC=C(C)C(CCC2C(=C)CCC3C(C)(C)C(CCC23C)OC2OCC(O)C(O)C2O)C1(C)CCC(O)=O	4393.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lansioside C,1TMS,isomer #1	C=C(C)C1CC=C(C)C(CCC2C(=C)CCC3C(C)(C)C(OC4OCC(O[Si](C)(C)C)C(O)C4O)CCC23C)C1(C)CCC(=O)O	4603.0	Semi standard non polar	33892256
Lansioside C,1TMS,isomer #2	C=C(C)C1CC=C(C)C(CCC2C(=C)CCC3C(C)(C)C(OC4OCC(O)C(O[Si](C)(C)C)C4O)CCC23C)C1(C)CCC(=O)O	4548.0	Semi standard non polar	33892256
Lansioside C,1TMS,isomer #3	C=C(C)C1CC=C(C)C(CCC2C(=C)CCC3C(C)(C)C(OC4OCC(O)C(O)C4O[Si](C)(C)C)CCC23C)C1(C)CCC(=O)O	4559.6	Semi standard non polar	33892256
Lansioside C,1TMS,isomer #4	C=C(C)C1CC=C(C)C(CCC2C(=C)CCC3C(C)(C)C(OC4OCC(O)C(O)C4O)CCC23C)C1(C)CCC(=O)O[Si](C)(C)C	4484.0	Semi standard non polar	33892256
Lansioside C,2TMS,isomer #1	C=C(C)C1CC=C(C)C(CCC2C(=C)CCC3C(C)(C)C(OC4OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)CCC23C)C1(C)CCC(=O)O	4510.9	Semi standard non polar	33892256
Lansioside C,2TMS,isomer #2	C=C(C)C1CC=C(C)C(CCC2C(=C)CCC3C(C)(C)C(OC4OCC(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)CCC23C)C1(C)CCC(=O)O	4498.1	Semi standard non polar	33892256
Lansioside C,2TMS,isomer #3	C=C(C)C1CC=C(C)C(CCC2C(=C)CCC3C(C)(C)C(OC4OCC(O[Si](C)(C)C)C(O)C4O)CCC23C)C1(C)CCC(=O)O[Si](C)(C)C	4432.1	Semi standard non polar	33892256
Lansioside C,2TMS,isomer #4	C=C(C)C1CC=C(C)C(CCC2C(=C)CCC3C(C)(C)C(OC4OCC(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)CCC23C)C1(C)CCC(=O)O	4493.5	Semi standard non polar	33892256
Lansioside C,2TMS,isomer #5	C=C(C)C1CC=C(C)C(CCC2C(=C)CCC3C(C)(C)C(OC4OCC(O)C(O[Si](C)(C)C)C4O)CCC23C)C1(C)CCC(=O)O[Si](C)(C)C	4362.3	Semi standard non polar	33892256
Lansioside C,2TMS,isomer #6	C=C(C)C1CC=C(C)C(CCC2C(=C)CCC3C(C)(C)C(OC4OCC(O)C(O)C4O[Si](C)(C)C)CCC23C)C1(C)CCC(=O)O[Si](C)(C)C	4379.1	Semi standard non polar	33892256
Lansioside C,3TMS,isomer #1	C=C(C)C1CC=C(C)C(CCC2C(=C)CCC3C(C)(C)C(OC4OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)CCC23C)C1(C)CCC(=O)O	4460.0	Semi standard non polar	33892256
Lansioside C,3TMS,isomer #2	C=C(C)C1CC=C(C)C(CCC2C(=C)CCC3C(C)(C)C(OC4OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)CCC23C)C1(C)CCC(=O)O[Si](C)(C)C	4327.6	Semi standard non polar	33892256
Lansioside C,3TMS,isomer #3	C=C(C)C1CC=C(C)C(CCC2C(=C)CCC3C(C)(C)C(OC4OCC(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)CCC23C)C1(C)CCC(=O)O[Si](C)(C)C	4321.0	Semi standard non polar	33892256
Lansioside C,3TMS,isomer #4	C=C(C)C1CC=C(C)C(CCC2C(=C)CCC3C(C)(C)C(OC4OCC(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)CCC23C)C1(C)CCC(=O)O[Si](C)(C)C	4314.3	Semi standard non polar	33892256
Lansioside C,4TMS,isomer #1	C=C(C)C1CC=C(C)C(CCC2C(=C)CCC3C(C)(C)C(OC4OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)CCC23C)C1(C)CCC(=O)O[Si](C)(C)C	4303.9	Semi standard non polar	33892256
Lansioside C,1TBDMS,isomer #1	C=C(C)C1CC=C(C)C(CCC2C(=C)CCC3C(C)(C)C(OC4OCC(O[Si](C)(C)C(C)(C)C)C(O)C4O)CCC23C)C1(C)CCC(=O)O	4818.5	Semi standard non polar	33892256
Lansioside C,1TBDMS,isomer #2	C=C(C)C1CC=C(C)C(CCC2C(=C)CCC3C(C)(C)C(OC4OCC(O)C(O[Si](C)(C)C(C)(C)C)C4O)CCC23C)C1(C)CCC(=O)O	4768.9	Semi standard non polar	33892256
Lansioside C,1TBDMS,isomer #3	C=C(C)C1CC=C(C)C(CCC2C(=C)CCC3C(C)(C)C(OC4OCC(O)C(O)C4O[Si](C)(C)C(C)(C)C)CCC23C)C1(C)CCC(=O)O	4781.3	Semi standard non polar	33892256
Lansioside C,1TBDMS,isomer #4	C=C(C)C1CC=C(C)C(CCC2C(=C)CCC3C(C)(C)C(OC4OCC(O)C(O)C4O)CCC23C)C1(C)CCC(=O)O[Si](C)(C)C(C)(C)C	4698.1	Semi standard non polar	33892256
Lansioside C,2TBDMS,isomer #1	C=C(C)C1CC=C(C)C(CCC2C(=C)CCC3C(C)(C)C(OC4OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)CCC23C)C1(C)CCC(=O)O	4939.7	Semi standard non polar	33892256
Lansioside C,2TBDMS,isomer #2	C=C(C)C1CC=C(C)C(CCC2C(=C)CCC3C(C)(C)C(OC4OCC(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)CCC23C)C1(C)CCC(=O)O	4934.7	Semi standard non polar	33892256
Lansioside C,2TBDMS,isomer #3	C=C(C)C1CC=C(C)C(CCC2C(=C)CCC3C(C)(C)C(OC4OCC(O[Si](C)(C)C(C)(C)C)C(O)C4O)CCC23C)C1(C)CCC(=O)O[Si](C)(C)C(C)(C)C	4849.4	Semi standard non polar	33892256
Lansioside C,2TBDMS,isomer #4	C=C(C)C1CC=C(C)C(CCC2C(=C)CCC3C(C)(C)C(OC4OCC(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)CCC23C)C1(C)CCC(=O)O	4930.7	Semi standard non polar	33892256
Lansioside C,2TBDMS,isomer #5	C=C(C)C1CC=C(C)C(CCC2C(=C)CCC3C(C)(C)C(OC4OCC(O)C(O[Si](C)(C)C(C)(C)C)C4O)CCC23C)C1(C)CCC(=O)O[Si](C)(C)C(C)(C)C	4793.8	Semi standard non polar	33892256
Lansioside C,2TBDMS,isomer #6	C=C(C)C1CC=C(C)C(CCC2C(=C)CCC3C(C)(C)C(OC4OCC(O)C(O)C4O[Si](C)(C)C(C)(C)C)CCC23C)C1(C)CCC(=O)O[Si](C)(C)C(C)(C)C	4811.1	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 - Lansioside C GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-7120190000-1c4eb63254ec70fb472f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lansioside C GC-MS (1 TMS) - 70eV, Positive	splash10-006t-6671529000-6949495274d0afb3a1d9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lansioside C GC-MS ("Lansioside C,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lansioside C GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lansioside C GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lansioside C GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lansioside C GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lansioside C GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lansioside C GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lansioside C GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lansioside C GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lansioside C GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lansioside C GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lansioside C GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lansioside C GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lansioside C GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lansioside C GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lansioside C GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lansioside C GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lansioside C GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lansioside C GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lansioside C GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lansioside C GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lansioside C GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lansioside C GC-MS (TBDMS_2_4) - 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 - Lansioside C 10V, Positive-QTOF	splash10-0079-0000980000-08aa2eec7b266613d219	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansioside C 20V, Positive-QTOF	splash10-052r-0131910000-4ad14ae38b9458b6b5fe	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansioside C 40V, Positive-QTOF	splash10-0ac1-2569710000-eea95e06cf44855ec438	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansioside C 10V, Negative-QTOF	splash10-052r-1100690000-66ed05a6822edcc18ccb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansioside C 20V, Negative-QTOF	splash10-0a4i-1201920000-f77c9ea82d87b2620863	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansioside C 40V, Negative-QTOF	splash10-0a4r-7000900000-7c73f3fc24c0ac3cf485	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansioside C 10V, Negative-QTOF	splash10-00kr-0000090000-74bf100f74cc6825490d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansioside C 20V, Negative-QTOF	splash10-0006-9508570000-7760212419bb66419262	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansioside C 40V, Negative-QTOF	splash10-0006-9200160000-4e7e931705299e711ad0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansioside C 10V, Positive-QTOF	splash10-00kr-0029860000-32b6966b65389d379af1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansioside C 20V, Positive-QTOF	splash10-014r-0409410000-85dd6d7ca7d5e4b40cf6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lansioside C 40V, Positive-QTOF	splash10-014i-2922000000-1255f73a244c24f935ec	2021-09-24	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

FDB013732

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

73816952

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1847671

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Lansioside C (HMDB0035103)

MOL for HMDB0035103 (Lansioside C)

3D MOL for HMDB0035103 (Lansioside C)

3D SDF for HMDB0035103 (Lansioside C)

3D-SDF for HMDB0035103 (Lansioside C)

PDB for HMDB0035103 (Lansioside C)

3D PDB for HMDB0035103 (Lansioside C)

SMILES for HMDB0035103 (Lansioside C)

INCHI for HMDB0035103 (Lansioside C)

Structure for HMDB0035103 (Lansioside C)

3D Structure for HMDB0035103 (Lansioside C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra