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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:38:57 UTC

Update Date

2022-03-07 02:56:50 UTC

HMDB ID

HMDB0041018

Secondary Accession Numbers

HMDB41018

Metabolite Identification

Common Name

Calenduloside G methyl ester

Description

Calenduloside G methyl ester belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a small amount of articles have been published on Calenduloside G methyl ester.

Structure

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


  Mrv0541 05061312192D          

 57 63  0  0  0  0            999 V2000
    1.2599   -1.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9744   -1.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6888   -1.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6888   -0.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6962    0.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599    0.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599   -0.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9744   -0.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9744    0.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6888    1.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4033    0.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1178    1.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1178    1.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5454   -0.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1690   -0.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1690   -1.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8835   -1.7192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5980   -1.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125   -1.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125   -2.5442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5980   -0.4817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125   -0.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125    0.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5980    1.1683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7414   -0.0692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0269   -0.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0269   -1.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7414   -1.7192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4559   -1.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1703   -1.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1703   -2.5442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4559   -0.4817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1703   -0.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1703    0.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8848    1.1683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4033   -0.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4033   -0.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1178   -0.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8322   -0.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8322    0.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5467    1.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5467    1.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4449    3.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8322    2.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2196    3.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5467   -0.4817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5467    0.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2612    0.7558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9327   -2.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5454   -1.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1581   -2.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0269    1.1683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0269    1.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5993   -0.0692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8848   -0.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8848   -1.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5993   -1.7192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 50  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 37  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 40  1  0  0  0  0
 13 44  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 50  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  2  0  0  0  0
 23 52  1  0  0  0  0
 25 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
 29 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
 30 56  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 55  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 47  1  0  0  0  0
 41 42  1  0  0  0  0
 42 44  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 52 53  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END

HMDB0041018
     RDKit          3D
Calenduloside G methyl ester
125131  0  0  0  0  0  0  0  0999 V2000
    6.3583   -5.6007    1.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3548   -4.4472    0.9771 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2704   -4.0574    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2554   -4.7643    0.2277 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3933   -2.8006   -0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2692   -2.5233   -1.3248 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6804   -1.3063   -1.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8465   -1.1915   -0.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5181   -0.9348   -0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1778    0.3845    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640    0.6984    0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2018   -0.3593   -0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9947   -0.2940   -1.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7530   -1.6749    0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7216   -2.7097   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1757   -2.3772   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4419   -1.1412    0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1051   -1.6044    2.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5965   -0.0864    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8506    1.1976    0.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1704    1.6042    0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1357    0.6892    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4522    1.0855   -0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1873    2.1753    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2335    2.6740   -0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9896    4.1745   -0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6302    2.6108   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1368    2.0300   -1.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0256    0.5499   -1.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3251   -0.0158   -0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4302   -0.4450    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5752   -0.5888   -0.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4805   -0.7434    1.4623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4699   -1.1927   -1.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8200   -1.6829    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8760   -0.6792    0.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3762   -0.5424    2.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6652   -2.0644    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8131   -3.2109   -0.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656   -2.5595    1.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6712   -0.1662   -1.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504    0.1186   -2.5671 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9726   -0.4332   -0.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3253    0.6894    0.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4703    1.3195   -0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1808    2.6653   -0.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2401    3.3373   -1.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8879    4.8167   -1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997    5.2713    0.2759 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5470    3.0991   -0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4271    2.4339   -1.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4047    2.4000    0.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1146    3.2608    2.0394 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4217    1.2779    0.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6468    1.2836    2.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8818   -1.6860    0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274   -1.5732    1.3473 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0478   -6.4605    1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4070   -5.7854    2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6664   -5.5186    2.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1981   -3.0546   -1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0223   -1.1581   -2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4953   -0.9105   -1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6273    0.3940    1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7655    1.1645   -0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5629    0.9243    1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4454    1.5990   -0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8420   -1.2689   -2.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3336    0.5172   -2.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0076    0.0387   -2.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151   -1.4375    1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4652   -2.9582   -1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4855   -3.7000    0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5893   -2.2938   -1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6445   -3.2368    0.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5242   -2.5809    2.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221   -0.8757    2.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0670   -2.0173    2.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0905    0.1194   -0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1315    2.0051    0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8265    1.1076    2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3325    2.6209    0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1332    1.6032   -1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4830    3.0103    0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6459    1.9117    1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8674    4.6133   -1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7372    4.6656    0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0883    4.2093   -1.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3328    2.0430   -0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0729    3.5916    0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5890    2.0707    0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1026    2.2908   -2.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3642    2.5481   -2.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3194    0.2715   -2.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9538    0.0132   -2.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1177   -0.1737    2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7317   -0.9682   -1.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0744   -2.0452   -1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6516   -1.9560    0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3535   -2.6553   -0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1444    0.2804    2.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6171   -0.1611    2.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9622   -1.4118    2.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
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 57125  1  0
M  END


  Mrv0541 05061312192D          

 57 63  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0041018

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(O)=O)C2(C)C)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C43H68O14/c1-38(2)15-17-43(37(51)52)18-16-41(6)21(22(43)19-38)9-10-25-40(5)13-12-26(39(3,4)24(40)11-14-42(25,41)7)55-36-31(49)32(30(48)33(57-36)34(50)53-8)56-35-29(47)28(46)27(45)23(20-44)54-35/h9,22-33,35-36,44-49H,10-20H2,1-8H3,(H,51,52)

> <INCHI_KEY>
LZWQMJKDWBMYDJ-UHFFFAOYSA-N

> <FORMULA>
C43H68O14

> <MOLECULAR_WEIGHT>
808.9916

> <EXACT_MASS>
808.460906884

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
87.98171839879258

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-{[3,5-dihydroxy-6-(methoxycarbonyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
3.519330735999999

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.921701946065953

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744259164057322

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083565344732

> <JCHEM_POLAR_SURFACE_AREA>
221.89999999999995

> <JCHEM_REFRACTIVITY>
203.08760000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-{[3,5-dihydroxy-6-(methoxycarbonyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041018
     RDKit          3D
Calenduloside G methyl ester
125131  0  0  0  0  0  0  0  0999 V2000
    6.3583   -5.6007    1.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3548   -4.4472    0.9771 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2704   -4.0574    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2554   -4.7643    0.2277 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3933   -2.8006   -0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2692   -2.5233   -1.3248 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6804   -1.3063   -1.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8465   -1.1915   -0.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5181   -0.9348   -0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1778    0.3845    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640    0.6984    0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2018   -0.3593   -0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9947   -0.2940   -1.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7530   -1.6749    0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7216   -2.7097   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1757   -2.3772   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1704    1.6042    0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1357    0.6892    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4522    1.0855   -0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1873    2.1753    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2335    2.6740   -0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9896    4.1745   -0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6302    2.6108   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0256    0.5499   -1.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
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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       2.352  -2.439   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.686  -3.209   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.019  -2.439   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.019  -0.899   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.033   0.637   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.352   0.641   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.352  -0.899   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.686  -0.129   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.686   1.411   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.019   2.181   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.353   1.411   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.687   2.181   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.687   3.721   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.018  -0.129   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.315  -0.899   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.315  -2.439   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.649  -3.209   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.983  -2.439   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.317  -3.209   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.317  -4.749   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.983  -0.899   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.317  -0.129   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.317   1.411   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.983   2.181   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -6.984  -0.129   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.650  -0.899   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.650  -2.439   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.984  -3.209   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -8.318  -2.439   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.651  -3.209   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -9.651  -4.749   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -8.318  -0.899   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -9.651  -0.129   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.651   1.411   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -10.985   2.181   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.353  -1.669   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.353  -0.129   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.687  -0.899   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.020  -0.129   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.020   1.411   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.354   2.181   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.354   3.721   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.297   5.851   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.020   4.491   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.743   5.851   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      10.354  -0.899   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      10.354   0.641   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      11.688   1.411   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       1.741  -4.569   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.018  -3.209   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.295  -4.569   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -5.650   2.181   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -5.650   3.721   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0     -12.319  -0.129   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0     -10.985  -0.899   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -10.985  -2.439   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0     -12.319  -3.209   0.000  0.00  0.00           O+0
CONECT    1    2    7   50                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8   37                                             
CONECT    5    4                                                            
CONECT    6    7                                                            
CONECT    7    1    6    8   14                                             
CONECT    8    4    7    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   37                                                  
CONECT   12   11   13   40                                                  
CONECT   13   12   44                                                       
CONECT   14    7   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   50                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20   27                                                  
CONECT   20   19                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24   52                                                  
CONECT   24   23                                                            
CONECT   25   26                                                            
CONECT   26   22   25   27                                                  
CONECT   27   19   26   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31   56                                                  
CONECT   31   30                                                            
CONECT   32   29   33                                                       
CONECT   33   32   34   55                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   37                                                            
CONECT   37    4   11   36   38                                             
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   12   39   41   47                                             
CONECT   41   40   42                                                       
CONECT   42   41   44                                                       
CONECT   43   44                                                            
CONECT   44   13   42   43   45                                             
CONECT   45   44                                                            
CONECT   46   47                                                            
CONECT   47   40   46   48                                                  
CONECT   48   47                                                            
CONECT   49   50                                                            
CONECT   50    1   16   49   51                                             
CONECT   51   50                                                            
CONECT   52   23   53                                                       
CONECT   53   52                                                            
CONECT   54   55                                                            
CONECT   55   33   54   56                                                  
CONECT   56   30   55   57                                                  
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  126    0
END

COMPND    HMDB0041018
HETATM    1  C1  UNL     1       6.358  -5.601   1.783  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.355  -4.447   0.977  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.270  -4.057   0.204  1.00  0.00           C  
HETATM    4  O2  UNL     1       4.255  -4.764   0.228  1.00  0.00           O  
HETATM    5  C3  UNL     1       5.393  -2.801  -0.615  1.00  0.00           C  
HETATM    6  O3  UNL     1       4.269  -2.523  -1.325  1.00  0.00           O  
HETATM    7  C4  UNL     1       3.680  -1.306  -1.149  1.00  0.00           C  
HETATM    8  O4  UNL     1       2.846  -1.192  -0.050  1.00  0.00           O  
HETATM    9  C5  UNL     1       1.518  -0.935  -0.390  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.178   0.384   0.238  1.00  0.00           C  
HETATM   11  C7  UNL     1      -0.264   0.698   0.382  1.00  0.00           C  
HETATM   12  C8  UNL     1      -1.202  -0.359  -0.173  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.995  -0.294  -1.699  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.753  -1.675   0.397  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.722  -2.710  -0.013  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.176  -2.377  -0.024  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.442  -1.141   0.818  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.105  -1.604   2.209  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.596  -0.086   0.228  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.851   1.198   0.995  1.00  0.00           C  
HETATM   21  C17 UNL     1      -4.170   1.604   0.410  1.00  0.00           C  
HETATM   22  C18 UNL     1      -5.136   0.689   0.312  1.00  0.00           C  
HETATM   23  C19 UNL     1      -6.452   1.085  -0.278  1.00  0.00           C  
HETATM   24  C20 UNL     1      -7.187   2.175   0.410  1.00  0.00           C  
HETATM   25  C21 UNL     1      -8.233   2.674  -0.593  1.00  0.00           C  
HETATM   26  C22 UNL     1      -7.990   4.174  -0.860  1.00  0.00           C  
HETATM   27  C23 UNL     1      -9.630   2.611  -0.023  1.00  0.00           C  
HETATM   28  C24 UNL     1      -8.137   2.030  -1.933  1.00  0.00           C  
HETATM   29  C25 UNL     1      -8.026   0.550  -1.990  1.00  0.00           C  
HETATM   30  C26 UNL     1      -7.325  -0.016  -0.707  1.00  0.00           C  
HETATM   31  C27 UNL     1      -8.430  -0.445   0.116  1.00  0.00           C  
HETATM   32  O5  UNL     1      -9.575  -0.589  -0.455  1.00  0.00           O  
HETATM   33  O6  UNL     1      -8.480  -0.743   1.462  1.00  0.00           O  
HETATM   34  C28 UNL     1      -6.470  -1.193  -1.071  1.00  0.00           C  
HETATM   35  C29 UNL     1      -5.820  -1.683   0.204  1.00  0.00           C  
HETATM   36  C30 UNL     1      -4.876  -0.679   0.834  1.00  0.00           C  
HETATM   37  C31 UNL     1      -5.376  -0.542   2.300  1.00  0.00           C  
HETATM   38  C32 UNL     1       0.665  -2.064   0.100  1.00  0.00           C  
HETATM   39  C33 UNL     1       0.813  -3.211  -0.871  1.00  0.00           C  
HETATM   40  C34 UNL     1       1.366  -2.560   1.386  1.00  0.00           C  
HETATM   41  C35 UNL     1       4.671  -0.166  -1.233  1.00  0.00           C  
HETATM   42  O7  UNL     1       4.950   0.119  -2.567  1.00  0.00           O  
HETATM   43  C36 UNL     1       5.973  -0.433  -0.528  1.00  0.00           C  
HETATM   44  O8  UNL     1       6.325   0.689   0.162  1.00  0.00           O  
HETATM   45  C37 UNL     1       7.470   1.320  -0.206  1.00  0.00           C  
HETATM   46  O9  UNL     1       7.181   2.665  -0.429  1.00  0.00           O  
HETATM   47  C38 UNL     1       8.240   3.337  -1.025  1.00  0.00           C  
HETATM   48  C39 UNL     1       7.888   4.817  -1.032  1.00  0.00           C  
HETATM   49  O10 UNL     1       7.700   5.271   0.276  1.00  0.00           O  
HETATM   50  C40 UNL     1       9.547   3.099  -0.330  1.00  0.00           C  
HETATM   51  O11 UNL     1      10.427   2.434  -1.193  1.00  0.00           O  
HETATM   52  C41 UNL     1       9.405   2.400   0.985  1.00  0.00           C  
HETATM   53  O12 UNL     1       9.115   3.261   2.039  1.00  0.00           O  
HETATM   54  C42 UNL     1       8.422   1.278   0.991  1.00  0.00           C  
HETATM   55  O13 UNL     1       7.647   1.284   2.156  1.00  0.00           O  
HETATM   56  C43 UNL     1       5.882  -1.686   0.269  1.00  0.00           C  
HETATM   57  O14 UNL     1       5.027  -1.573   1.347  1.00  0.00           O  
HETATM   58  H1  UNL     1       6.048  -6.461   1.155  1.00  0.00           H  
HETATM   59  H2  UNL     1       7.407  -5.785   2.080  1.00  0.00           H  
HETATM   60  H3  UNL     1       5.666  -5.519   2.646  1.00  0.00           H  
HETATM   61  H4  UNL     1       6.198  -3.055  -1.370  1.00  0.00           H  
HETATM   62  H5  UNL     1       3.022  -1.158  -2.061  1.00  0.00           H  
HETATM   63  H6  UNL     1       1.495  -0.910  -1.496  1.00  0.00           H  
HETATM   64  H7  UNL     1       1.627   0.394   1.274  1.00  0.00           H  
HETATM   65  H8  UNL     1       1.765   1.165  -0.318  1.00  0.00           H  
HETATM   66  H9  UNL     1      -0.563   0.924   1.441  1.00  0.00           H  
HETATM   67  H10 UNL     1      -0.445   1.599  -0.284  1.00  0.00           H  
HETATM   68  H11 UNL     1      -0.842  -1.269  -2.151  1.00  0.00           H  
HETATM   69  H12 UNL     1      -0.334   0.517  -2.009  1.00  0.00           H  
HETATM   70  H13 UNL     1      -2.008   0.039  -2.095  1.00  0.00           H  
HETATM   71  H14 UNL     1      -0.715  -1.438   1.503  1.00  0.00           H  
HETATM   72  H15 UNL     1      -1.465  -2.958  -1.093  1.00  0.00           H  
HETATM   73  H16 UNL     1      -1.485  -3.700   0.491  1.00  0.00           H  
HETATM   74  H17 UNL     1      -3.589  -2.294  -1.039  1.00  0.00           H  
HETATM   75  H18 UNL     1      -3.645  -3.237   0.560  1.00  0.00           H  
HETATM   76  H19 UNL     1      -2.524  -2.581   2.239  1.00  0.00           H  
HETATM   77  H20 UNL     1      -2.722  -0.876   2.897  1.00  0.00           H  
HETATM   78  H21 UNL     1      -4.067  -2.017   2.647  1.00  0.00           H  
HETATM   79  H22 UNL     1      -3.091   0.119  -0.786  1.00  0.00           H  
HETATM   80  H23 UNL     1      -2.132   2.005   0.725  1.00  0.00           H  
HETATM   81  H24 UNL     1      -2.826   1.108   2.066  1.00  0.00           H  
HETATM   82  H25 UNL     1      -4.333   2.621   0.077  1.00  0.00           H  
HETATM   83  H26 UNL     1      -6.133   1.603  -1.260  1.00  0.00           H  
HETATM   84  H27 UNL     1      -6.483   3.010   0.592  1.00  0.00           H  
HETATM   85  H28 UNL     1      -7.646   1.912   1.371  1.00  0.00           H  
HETATM   86  H29 UNL     1      -8.867   4.613  -1.346  1.00  0.00           H  
HETATM   87  H30 UNL     1      -7.737   4.666   0.093  1.00  0.00           H  
HETATM   88  H31 UNL     1      -7.088   4.209  -1.498  1.00  0.00           H  
HETATM   89  H32 UNL     1     -10.333   2.043  -0.667  1.00  0.00           H  
HETATM   90  H33 UNL     1     -10.073   3.592   0.204  1.00  0.00           H  
HETATM   91  H34 UNL     1      -9.589   2.071   0.963  1.00  0.00           H  
HETATM   92  H35 UNL     1      -9.103   2.291  -2.464  1.00  0.00           H  
HETATM   93  H36 UNL     1      -7.364   2.548  -2.576  1.00  0.00           H  
HETATM   94  H37 UNL     1      -7.319   0.271  -2.812  1.00  0.00           H  
HETATM   95  H38 UNL     1      -8.954   0.013  -2.184  1.00  0.00           H  
HETATM   96  H39 UNL     1      -9.118  -0.174   2.032  1.00  0.00           H  
HETATM   97  H40 UNL     1      -5.732  -0.968  -1.862  1.00  0.00           H  
HETATM   98  H41 UNL     1      -7.074  -2.045  -1.458  1.00  0.00           H  
HETATM   99  H42 UNL     1      -6.652  -1.956   0.885  1.00  0.00           H  
HETATM  100  H43 UNL     1      -5.354  -2.655  -0.046  1.00  0.00           H  
HETATM  101  H44 UNL     1      -6.144   0.280   2.284  1.00  0.00           H  
HETATM  102  H45 UNL     1      -4.617  -0.161   2.972  1.00  0.00           H  
HETATM  103  H46 UNL     1      -5.962  -1.412   2.614  1.00  0.00           H  
HETATM  104  H47 UNL     1       0.156  -4.077  -0.645  1.00  0.00           H  
HETATM  105  H48 UNL     1       0.831  -2.923  -1.927  1.00  0.00           H  
HETATM  106  H49 UNL     1       1.852  -3.632  -0.690  1.00  0.00           H  
HETATM  107  H50 UNL     1       0.599  -2.922   2.072  1.00  0.00           H  
HETATM  108  H51 UNL     1       2.107  -3.329   1.159  1.00  0.00           H  
HETATM  109  H52 UNL     1       1.888  -1.715   1.877  1.00  0.00           H  
HETATM  110  H53 UNL     1       4.192   0.779  -0.837  1.00  0.00           H  
HETATM  111  H54 UNL     1       5.519   0.951  -2.555  1.00  0.00           H  
HETATM  112  H55 UNL     1       6.764  -0.600  -1.303  1.00  0.00           H  
HETATM  113  H56 UNL     1       8.025   0.865  -1.043  1.00  0.00           H  
HETATM  114  H57 UNL     1       8.316   3.024  -2.088  1.00  0.00           H  
HETATM  115  H58 UNL     1       6.925   4.964  -1.563  1.00  0.00           H  
HETATM  116  H59 UNL     1       8.705   5.426  -1.471  1.00  0.00           H  
HETATM  117  H60 UNL     1       8.306   5.991   0.535  1.00  0.00           H  
HETATM  118  H61 UNL     1      10.013   4.093  -0.131  1.00  0.00           H  
HETATM  119  H62 UNL     1      10.664   1.532  -0.853  1.00  0.00           H  
HETATM  120  H63 UNL     1      10.412   1.954   1.232  1.00  0.00           H  
HETATM  121  H64 UNL     1       9.110   2.686   2.861  1.00  0.00           H  
HETATM  122  H65 UNL     1       8.918   0.264   0.965  1.00  0.00           H  
HETATM  123  H66 UNL     1       7.058   2.083   2.090  1.00  0.00           H  
HETATM  124  H67 UNL     1       6.918  -2.010   0.597  1.00  0.00           H  
HETATM  125  H68 UNL     1       5.201  -0.779   1.912  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   56   61
CONECT    6    7
CONECT    7    8   41   62
CONECT    8    9
CONECT    9   10   38   63
CONECT   10   11   64   65
CONECT   11   12   66   67
CONECT   12   13   14   19
CONECT   13   68   69   70
CONECT   14   15   38   71
CONECT   15   16   72   73
CONECT   16   17   74   75
CONECT   17   18   19   36
CONECT   18   76   77   78
CONECT   19   20   79
CONECT   20   21   80   81
CONECT   21   22   22   82
CONECT   22   23   36
CONECT   23   24   30   83
CONECT   24   25   84   85
CONECT   25   26   27   28
CONECT   26   86   87   88
CONECT   27   89   90   91
CONECT   28   29   92   93
CONECT   29   30   94   95
CONECT   30   31   34
CONECT   31   32   32   33
CONECT   33   96
CONECT   34   35   97   98
CONECT   35   36   99  100
CONECT   36   37
CONECT   37  101  102  103
CONECT   38   39   40
CONECT   39  104  105  106
CONECT   40  107  108  109
CONECT   41   42   43  110
CONECT   42  111
CONECT   43   44   56  112
CONECT   44   45
CONECT   45   46   54  113
CONECT   46   47
CONECT   47   48   50  114
CONECT   48   49  115  116
CONECT   49  117
CONECT   50   51   52  118
CONECT   51  119
CONECT   52   53   54  120
CONECT   53  121
CONECT   54   55  122
CONECT   55  123
CONECT   56   57  124
CONECT   57  125
END

HMDB0041018
     RDKit          3D
Calenduloside G methyl ester
125131  0  0  0  0  0  0  0  0999 V2000
    6.3583   -5.6007    1.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3548   -4.4472    0.9771 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2704   -4.0574    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2554   -4.7643    0.2277 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3933   -2.8006   -0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2692   -2.5233   -1.3248 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6804   -1.3063   -1.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8465   -1.1915   -0.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5181   -0.9348   -0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1778    0.3845    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640    0.6984    0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2018   -0.3593   -0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9947   -0.2940   -1.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7530   -1.6749    0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7216   -2.7097   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1757   -2.3772   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4419   -1.1412    0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1051   -1.6044    2.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5965   -0.0864    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8506    1.1976    0.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1704    1.6042    0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1357    0.6892    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4522    1.0855   -0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1873    2.1753    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2335    2.6740   -0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9896    4.1745   -0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6302    2.6108   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1368    2.0300   -1.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0256    0.5499   -1.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3251   -0.0158   -0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4302   -0.4450    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5752   -0.5888   -0.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4805   -0.7434    1.4623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4699   -1.1927   -1.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8200   -1.6829    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8760   -0.6792    0.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3762   -0.5424    2.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6652   -2.0644    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8131   -3.2109   -0.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656   -2.5595    1.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6712   -0.1662   -1.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504    0.1186   -2.5671 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9726   -0.4332   -0.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3253    0.6894    0.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4703    1.3195   -0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1808    2.6653   -0.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2401    3.3373   -1.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8879    4.8167   -1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997    5.2713    0.2759 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5470    3.0991   -0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4271    2.4339   -1.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4047    2.4000    0.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1146    3.2608    2.0394 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4217    1.2779    0.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6468    1.2836    2.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8818   -1.6860    0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274   -1.5732    1.3473 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0478   -6.4605    1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4070   -5.7854    2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6664   -5.5186    2.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1981   -3.0546   -1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0223   -1.1581   -2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4953   -0.9105   -1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6273    0.3940    1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7655    1.1645   -0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1921    0.7785   -0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190    0.9507   -2.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0246    0.8648   -1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7054    5.4264   -1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3063    5.9907    0.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0126    4.0926   -0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6644    1.5324   -0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4115    1.9539    1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1105    2.6855    2.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9180    0.2640    0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0580    2.0835    2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9176   -2.0096    0.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2014   -0.7788    1.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
10-{[3,5-dihydroxy-6-(methoxycarbonyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	HMDB

Chemical Formula

C₄₃H₆₈O₁₄

Average Molecular Weight

808.9916

Monoisotopic Molecular Weight

808.460906884

IUPAC Name

10-{[3,5-dihydroxy-6-(methoxycarbonyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

10-{[3,5-dihydroxy-6-(methoxycarbonyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

155740-15-1

SMILES

COC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(O)=O)C2(C)C)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O

InChI Identifier

InChI=1S/C43H68O14/c1-38(2)15-17-43(37(51)52)18-16-41(6)21(22(43)19-38)9-10-25-40(5)13-12-26(39(3,4)24(40)11-14-42(25,41)7)55-36-31(49)32(30(48)33(57-36)34(50)53-8)56-35-29(47)28(46)27(45)23(20-44)54-35/h9,22-33,35-36,44-49H,10-20H2,1-8H3,(H,51,52)

InChI Key

LZWQMJKDWBMYDJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Disaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Fatty acyl
Dicarboxylic acid or derivatives
Hydroxy acid
Pyran
Oxane
Methyl ester
Carboxylic acid ester
Secondary alcohol
Polyol
Carboxylic acid derivative
Acetal
Carboxylic acid
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Carbonyl group
Alcohol
Primary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0041018)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041018)

Source

Endogenous

Endogenous (HMDB: HMDB0041018)

Animal

Animal (HMDB: HMDB0041018)

Exogenous

Food

Food (HMDB: HMDB0041018)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0041018)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0041018)

Cellular process

Cell signaling (HMDB: HMDB0041018)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0041018)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0041018)

Nutrient

Nutrient (HMDB: HMDB0041018)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041018)

Emulsifier (HMDB: HMDB0041018)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	228 - 230 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0015 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	0.04 g/L	ALOGPS
logP	3.76	ALOGPS
logP	3.52	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4.74	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	221.9 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	203.09 m³·mol⁻¹	ChemAxon
Polarizability	87.98 Å³	ChemAxon
Number of Rings	7	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
DeepCCS	[M-2H]-	304.794	30932474
DeepCCS	[M+Na]+	279.434	30932474
AllCCS	[M+H]+	279.4	32859911
AllCCS	[M+H-H2O]+	279.3	32859911
AllCCS	[M+NH4]+	279.5	32859911
AllCCS	[M+Na]+	279.5	32859911
AllCCS	[M-H]-	235.9	32859911
AllCCS	[M+Na-2H]-	241.6	32859911
AllCCS	[M+HCOO]-	247.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Calenduloside G methyl ester	COC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(O)=O)C2(C)C)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O	3768.9	Standard polar	33892256
Calenduloside G methyl ester	COC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(O)=O)C2(C)C)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O	5142.3	Standard non polar	33892256
Calenduloside G methyl ester	COC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(O)=O)C2(C)C)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O	6100.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Calenduloside G methyl ester GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calenduloside G methyl ester GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calenduloside G methyl ester GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calenduloside G methyl ester GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calenduloside G methyl ester GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calenduloside G methyl ester GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calenduloside G methyl ester GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-19	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 - Calenduloside G methyl ester 10V, Negative-QTOF	splash10-0a4r-0220905850-bf65f2355f56bb67d803	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calenduloside G methyl ester 20V, Negative-QTOF	splash10-0a4i-1200904200-5e883d05d93045b99703	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calenduloside G methyl ester 40V, Negative-QTOF	splash10-0a4r-2300910000-132c0dc53f4970c78d17	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calenduloside G methyl ester 10V, Negative-QTOF	splash10-0a4i-0000000490-5d8ae472dc00d7f23ceb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calenduloside G methyl ester 20V, Negative-QTOF	splash10-0a4j-3001013930-4d4b736f9d516f08f8ba	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calenduloside G methyl ester 40V, Negative-QTOF	splash10-0a4i-9000472000-882829a666afec5cfb15	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calenduloside G methyl ester 10V, Positive-QTOF	splash10-0a4u-0000905510-4c46f9c35731835ca7cf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calenduloside G methyl ester 20V, Positive-QTOF	splash10-0a4r-0101903000-3e4df31cd3b2625b638d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calenduloside G methyl ester 40V, Positive-QTOF	splash10-0a4i-1403901000-fa83456bbb71a7033286	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calenduloside G methyl ester 10V, Positive-QTOF	splash10-0a4i-0001101390-f7879835e8232f36ba7f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calenduloside G methyl ester 20V, Positive-QTOF	splash10-052e-0947227240-63f0a2e5f50991cea993	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calenduloside G methyl ester 40V, Positive-QTOF	splash10-00kr-1930104000-7954bc3a0f82365fb183	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB020883

KNApSAcK ID

C00055345

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

131753011

PDB ID

Not Available

ChEBI ID

171734

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1888691

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 Calenduloside G methyl ester (HMDB0041018)

MOL for HMDB0041018 (Calenduloside G methyl ester)

3D MOL for HMDB0041018 (Calenduloside G methyl ester)

3D SDF for HMDB0041018 (Calenduloside G methyl ester)

3D-SDF for HMDB0041018 (Calenduloside G methyl ester)

PDB for HMDB0041018 (Calenduloside G methyl ester)

3D PDB for HMDB0041018 (Calenduloside G methyl ester)

SMILES for HMDB0041018 (Calenduloside G methyl ester)

INCHI for HMDB0041018 (Calenduloside G methyl ester)

Structure for HMDB0041018 (Calenduloside G methyl ester)

3D Structure for HMDB0041018 (Calenduloside G methyl ester)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra