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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:17:05 UTC

Update Date

2022-03-07 02:56:00 UTC

HMDB ID

HMDB0038936

Secondary Accession Numbers

HMDB38936

Metabolite Identification

Common Name

Garcilivin A

Description

Garcilivin A belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. Garcilivin A has been detected, but not quantified in, fruits. This could make garcilivin a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Garcilivin A.

Structure

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


  Mrv0541 05061310452D          

 46 52  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5269   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8166   -7.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3469   -7.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041   -7.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663   -2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9966   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5610   -3.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485   -3.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647   -6.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2781   -6.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8431   -4.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3128   -4.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2182   -4.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5950   -5.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2522   -6.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004   -4.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0905   -6.7232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6556   -4.4817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5943   -3.9087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4075   -5.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299   -5.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 16  1  1  0  0  0  0
 16  9  1  0  0  0  0
 16 13  2  0  0  0  0
 17 10  1  0  0  0  0
 17 14  2  0  0  0  0
 18  5  1  0  0  0  0
 19  6  1  0  0  0  0
 20 15  2  0  0  0  0
 21 13  1  0  0  0  0
 21 20  1  0  0  0  0
 22  7  2  0  0  0  0
 23  8  2  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 24  2  0  0  0  0
 27 25  2  0  0  0  0
 28 17  1  0  0  0  0
 29 18  1  0  0  0  0
 29 26  1  0  0  0  0
 30 19  1  0  0  0  0
 30 27  1  0  0  0  0
 31 20  1  0  0  0  0
 32 18  2  0  0  0  0
 32 22  1  0  0  0  0
 33 19  2  0  0  0  0
 33 23  1  0  0  0  0
 34 26  1  0  0  0  0
 34 28  2  0  0  0  0
 35 27  1  0  0  0  0
 35 31  2  0  0  0  0
 36  2  1  0  0  0  0
 36 11  1  0  0  0  0
 36 12  1  0  0  0  0
 36 21  1  0  0  0  0
 37 22  1  0  0  0  0
 38 23  1  0  0  0  0
 39 24  1  0  0  0  0
 40 25  1  0  0  0  0
 41 28  1  0  0  0  0
 42 29  2  0  0  0  0
 43 30  2  0  0  0  0
 44 31  1  0  0  0  0
 45 32  1  0  0  0  0
 45 34  1  0  0  0  0
 46 33  1  0  0  0  0
 46 35  1  0  0  0  0
M  END

HMDB0038936
     RDKit          3D
Garcilivin A
 74 80  0  0  0  0  0  0  0  0999 V2000
   -0.7661   -4.7488   -1.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8173   -3.7786   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7051   -2.8477    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7765   -1.8434    1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5743   -0.7145    0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192    0.1717   -0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9701    1.1481   -0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535    2.0048   -1.7439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2748    1.2420   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1959    2.1780   -0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8398    2.9900   -1.7520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4833    2.1396   -0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4153    3.0545   -0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7127    3.0866   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0903    2.1449    0.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1501    1.2260    1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6038    0.3036    2.0245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8787    1.2132    0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9792    0.3589    0.9771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7295    0.3475    0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9109   -0.6370    1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4880   -1.4703    2.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4176   -1.6401    1.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523   -1.0261    3.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6524   -0.8816    1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546   -1.0260    0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    0.0088    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6236    1.2298    0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7170    2.1256    0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6256    3.3299    1.1249 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8190    1.7817   -0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9025    2.6153   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9590    3.7562    0.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9848    2.2101   -1.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0844    3.0332   -1.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1370    2.5761   -2.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0658    1.3351   -2.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9791    0.4965   -2.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9014   -0.7544   -3.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9063    0.9483   -1.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8508    0.2029   -1.5716 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7965    0.5275   -0.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7291   -0.3226   -0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360   -1.5696   -1.3382 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0349   -3.0652    2.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2151   -4.0035    1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5032   -4.2489   -2.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7826   -5.2220   -1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1069   -5.6307   -0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4465   -2.7323   -0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236   -2.4419    1.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0879    0.1630   -0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8896    2.7033   -2.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0989    3.7685   -1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4340    3.8070   -0.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0986    2.1726    1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0188   -0.4032    2.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0755   -2.1847    2.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888   -1.7552    3.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -1.0529    3.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0083   -0.0129    3.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8322    0.0960    1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5594   -1.8819   -0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    1.5701    1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1893    4.0857    1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1329    4.0201   -0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0301    3.1513   -2.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8848    0.9535   -3.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6603   -1.1063   -3.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611   -1.8323   -1.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8592   -2.9858    2.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8700   -3.3998    2.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044   -4.0122    0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029   -5.0453    1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
  4 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 23 45  1  0
 45 46  1  0
 46  2  1  0
 21  5  1  0
 43 27  1  0
 20  9  1  0
 42 31  1  0
 18 12  1  0
 40 34  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  0
  4 51  1  0
  6 52  1  0
  8 53  1  0
 13 54  1  0
 14 55  1  0
 15 56  1  0
 17 57  1  0
 22 58  1  0
 24 59  1  0
 24 60  1  0
 24 61  1  0
 25 62  1  0
 26 63  1  0
 28 64  1  0
 30 65  1  0
 35 66  1  0
 36 67  1  0
 37 68  1  0
 39 69  1  0
 44 70  1  0
 45 71  1  0
 45 72  1  0
 46 73  1  0
 46 74  1  0
M  END


  Mrv0541 05061310452D          

 46 52  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5269   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8166   -7.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3469   -7.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041   -7.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663   -2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9966   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5610   -3.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485   -3.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647   -6.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2781   -6.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8431   -4.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3128   -4.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2182   -4.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5950   -5.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2522   -6.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004   -4.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0905   -6.7232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6556   -4.4817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5943   -3.9087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4075   -5.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299   -5.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 16  1  1  0  0  0  0
 16  9  1  0  0  0  0
 16 13  2  0  0  0  0
 17 10  1  0  0  0  0
 17 14  2  0  0  0  0
 18  5  1  0  0  0  0
 19  6  1  0  0  0  0
 20 15  2  0  0  0  0
 21 13  1  0  0  0  0
 21 20  1  0  0  0  0
 22  7  2  0  0  0  0
 23  8  2  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 24  2  0  0  0  0
 27 25  2  0  0  0  0
 28 17  1  0  0  0  0
 29 18  1  0  0  0  0
 29 26  1  0  0  0  0
 30 19  1  0  0  0  0
 30 27  1  0  0  0  0
 31 20  1  0  0  0  0
 32 18  2  0  0  0  0
 32 22  1  0  0  0  0
 33 19  2  0  0  0  0
 33 23  1  0  0  0  0
 34 26  1  0  0  0  0
 34 28  2  0  0  0  0
 35 27  1  0  0  0  0
 35 31  2  0  0  0  0
 36  2  1  0  0  0  0
 36 11  1  0  0  0  0
 36 12  1  0  0  0  0
 36 21  1  0  0  0  0
 37 22  1  0  0  0  0
 38 23  1  0  0  0  0
 39 24  1  0  0  0  0
 40 25  1  0  0  0  0
 41 28  1  0  0  0  0
 42 29  2  0  0  0  0
 43 30  2  0  0  0  0
 44 31  1  0  0  0  0
 45 32  1  0  0  0  0
 45 34  1  0  0  0  0
 46 33  1  0  0  0  0
 46 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038936

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(C2=CC(O)=C3C(=O)C4=C(OC3=C2O)C(O)=CC=C4)C(C)(CC1)\C=C\C1=CC(O)=C2C(=O)C3=C(OC2=C1O)C(O)=CC=C3

> <INCHI_IDENTIFIER>
InChI=1S/C36H28O10/c1-16-9-11-36(2,12-10-17-14-24(39)26-29(42)18-5-3-7-22(37)32(18)45-34(26)28(17)41)21(13-16)20-15-25(40)27-30(43)19-6-4-8-23(38)33(19)46-35(27)31(20)44/h3-8,10,12-15,21,37-41,44H,9,11H2,1-2H3/b12-10+

> <INCHI_KEY>
XYRCPMXSIHHGSO-ZRDIBKRKSA-N

> <FORMULA>
C36H28O10

> <MOLECULAR_WEIGHT>
620.6015

> <EXACT_MASS>
620.168247116

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
65.66124094546592

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{3,6-dimethyl-6-[(E)-2-(1,4,5-trihydroxy-9-oxo-9H-xanthen-3-yl)ethenyl]cyclohex-2-en-1-yl}-1,4,5-trihydroxy-9H-xanthen-9-one

> <ALOGPS_LOGP>
5.33

> <JCHEM_LOGP>
7.751857414999999

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.879013950863192

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.414190599293849

> <JCHEM_PKA_STRONGEST_BASIC>
-4.400867322867128

> <JCHEM_POLAR_SURFACE_AREA>
173.97999999999996

> <JCHEM_REFRACTIVITY>
170.4875

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{3,6-dimethyl-6-[(E)-2-(1,4,5-trihydroxy-9-oxoxanthen-3-yl)ethenyl]cyclohex-2-en-1-yl}-1,4,5-trihydroxyxanthen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038936
     RDKit          3D
Garcilivin A
 74 80  0  0  0  0  0  0  0  0999 V2000
   -0.7661   -4.7488   -1.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8173   -3.7786   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7051   -2.8477    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7765   -1.8434    1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5743   -0.7145    0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192    0.1717   -0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9701    1.1481   -0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535    2.0048   -1.7439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2748    1.2420   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1959    2.1780   -0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8398    2.9900   -1.7520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4833    2.1396   -0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4153    3.0545   -0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7127    3.0866   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0903    2.1449    0.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1501    1.2260    1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6038    0.3036    2.0245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8787    1.2132    0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9792    0.3589    0.9771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7295    0.3475    0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9109   -0.6370    1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4880   -1.4703    2.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4176   -1.6401    1.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523   -1.0261    3.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6524   -0.8816    1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546   -1.0260    0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    0.0088    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6236    1.2298    0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7170    2.1256    0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6256    3.3299    1.1249 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8190    1.7817   -0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9025    2.6153   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9590    3.7562    0.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9848    2.2101   -1.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0844    3.0332   -1.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1370    2.5761   -2.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0658    1.3351   -2.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9791    0.4965   -2.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9014   -0.7544   -3.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9063    0.9483   -1.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8508    0.2029   -1.5716 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7965    0.5275   -0.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7291   -0.3226   -0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360   -1.5696   -1.3382 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0349   -3.0652    2.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2151   -4.0035    1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5032   -4.2489   -2.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7826   -5.2220   -1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1069   -5.6307   -0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4465   -2.7323   -0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236   -2.4419    1.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0879    0.1630   -0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8896    2.7033   -2.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0989    3.7685   -1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4340    3.8070   -0.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0986    2.1726    1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0188   -0.4032    2.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0755   -2.1847    2.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888   -1.7552    3.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -1.0529    3.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0083   -0.0129    3.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8322    0.0960    1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5594   -1.8819   -0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    1.5701    1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1893    4.0857    1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1329    4.0201   -0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0301    3.1513   -2.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8848    0.9535   -3.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6603   -1.1063   -3.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611   -1.8323   -1.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8592   -2.9858    2.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8700   -3.3998    2.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044   -4.0122    0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029   -5.0453    1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
  4 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 23 45  1  0
 45 46  1  0
 46  2  1  0
 21  5  1  0
 43 27  1  0
 20  9  1  0
 42 31  1  0
 18 12  1  0
 40 34  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  0
  4 51  1  0
  6 52  1  0
  8 53  1  0
 13 54  1  0
 14 55  1  0
 15 56  1  0
 17 57  1  0
 22 58  1  0
 24 59  1  0
 24 60  1  0
 24 61  1  0
 25 62  1  0
 26 63  1  0
 28 64  1  0
 30 65  1  0
 35 66  1  0
 36 67  1  0
 37 68  1  0
 39 69  1  0
 44 70  1  0
 45 71  1  0
 45 72  1  0
 46 73  1  0
 46 74  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.850  -2.043   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.524 -14.532   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.514 -13.352   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.008 -14.265   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.870  -4.937   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.860  -3.757   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.914  -6.651   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.397  -6.384   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.987 -11.905   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.519 -12.817   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.440  -8.099   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.451  -9.278   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.407  -7.564   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.977 -10.725   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.471 -11.638   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.934  -9.011   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.036 -12.550   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       4.957  -8.366   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -1.109  -7.296   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       4.494 -10.993   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -0.056 -10.191   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   36                                                            
CONECT    3    5    7                                                       
CONECT    4    6    8                                                       
CONECT    5    3   18                                                       
CONECT    6    4   19                                                       
CONECT    7    3   22                                                       
CONECT    8    4   23                                                       
CONECT    9   11   16                                                       
CONECT   10   12   17                                                       
CONECT   11    9   36                                                       
CONECT   12   10   36                                                       
CONECT   13   16   21                                                       
CONECT   14   17   24                                                       
CONECT   15   20   25                                                       
CONECT   16    1    9   13                                                  
CONECT   17   10   14   28                                                  
CONECT   18    5   29   32                                                  
CONECT   19    6   30   33                                                  
CONECT   20   15   21   31                                                  
CONECT   21   13   20   36                                                  
CONECT   22    7   32   37                                                  
CONECT   23    8   33   38                                                  
CONECT   24   14   26   39                                                  
CONECT   25   15   27   40                                                  
CONECT   26   24   29   34                                                  
CONECT   27   25   30   35                                                  
CONECT   28   17   34   41                                                  
CONECT   29   18   26   42                                                  
CONECT   30   19   27   43                                                  
CONECT   31   20   35   44                                                  
CONECT   32   18   22   45                                                  
CONECT   33   19   23   46                                                  
CONECT   34   26   28   45                                                  
CONECT   35   27   31   46                                                  
CONECT   36    2   11   12   21                                             
CONECT   37   22                                                            
CONECT   38   23                                                            
CONECT   39   24                                                            
CONECT   40   25                                                            
CONECT   41   28                                                            
CONECT   42   29                                                            
CONECT   43   30                                                            
CONECT   44   31                                                            
CONECT   45   32   34                                                       
CONECT   46   33   35                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  104    0
END

COMPND    HMDB0038936
HETATM    1  C1  UNL     1      -0.766  -4.749  -1.182  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.817  -3.779  -0.029  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.705  -2.848   0.003  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.777  -1.843   1.167  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.574  -0.714   0.697  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.119   0.172  -0.237  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.970   1.148  -0.804  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.454   2.005  -1.744  1.00  0.00           O  
HETATM    9  C8  UNL     1      -4.275   1.242  -0.430  1.00  0.00           C  
HETATM   10  C9  UNL     1      -5.196   2.178  -0.903  1.00  0.00           C  
HETATM   11  O2  UNL     1      -4.840   2.990  -1.752  1.00  0.00           O  
HETATM   12  C10 UNL     1      -6.483   2.140  -0.388  1.00  0.00           C  
HETATM   13  C11 UNL     1      -7.415   3.054  -0.818  1.00  0.00           C  
HETATM   14  C12 UNL     1      -8.713   3.087  -0.331  1.00  0.00           C  
HETATM   15  C13 UNL     1      -9.090   2.145   0.633  1.00  0.00           C  
HETATM   16  C14 UNL     1      -8.150   1.226   1.058  1.00  0.00           C  
HETATM   17  O3  UNL     1      -8.604   0.304   2.024  1.00  0.00           O  
HETATM   18  C15 UNL     1      -6.879   1.213   0.573  1.00  0.00           C  
HETATM   19  O4  UNL     1      -5.979   0.359   0.977  1.00  0.00           O  
HETATM   20  C16 UNL     1      -4.730   0.347   0.519  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.911  -0.637   1.093  1.00  0.00           C  
HETATM   22  O5  UNL     1      -4.488  -1.470   2.026  1.00  0.00           O  
HETATM   23  C18 UNL     1      -0.418  -1.640   1.657  1.00  0.00           C  
HETATM   24  C19 UNL     1      -0.652  -1.026   3.160  1.00  0.00           C  
HETATM   25  C20 UNL     1       0.652  -0.882   1.192  1.00  0.00           C  
HETATM   26  C21 UNL     1       1.555  -1.026   0.258  1.00  0.00           C  
HETATM   27  C22 UNL     1       2.601   0.009   0.031  1.00  0.00           C  
HETATM   28  C23 UNL     1       2.624   1.230   0.618  1.00  0.00           C  
HETATM   29  C24 UNL     1       3.717   2.126   0.485  1.00  0.00           C  
HETATM   30  O6  UNL     1       3.626   3.330   1.125  1.00  0.00           O  
HETATM   31  C25 UNL     1       4.819   1.782  -0.259  1.00  0.00           C  
HETATM   32  C26 UNL     1       5.903   2.615  -0.412  1.00  0.00           C  
HETATM   33  O7  UNL     1       5.959   3.756   0.123  1.00  0.00           O  
HETATM   34  C27 UNL     1       6.985   2.210  -1.176  1.00  0.00           C  
HETATM   35  C28 UNL     1       8.084   3.033  -1.342  1.00  0.00           C  
HETATM   36  C29 UNL     1       9.137   2.576  -2.112  1.00  0.00           C  
HETATM   37  C30 UNL     1       9.066   1.335  -2.679  1.00  0.00           C  
HETATM   38  C31 UNL     1       7.979   0.497  -2.526  1.00  0.00           C  
HETATM   39  O8  UNL     1       7.901  -0.754  -3.095  1.00  0.00           O  
HETATM   40  C32 UNL     1       6.906   0.948  -1.752  1.00  0.00           C  
HETATM   41  O9  UNL     1       5.851   0.203  -1.572  1.00  0.00           O  
HETATM   42  C33 UNL     1       4.797   0.527  -0.864  1.00  0.00           C  
HETATM   43  C34 UNL     1       3.729  -0.323  -0.724  1.00  0.00           C  
HETATM   44  O10 UNL     1       3.736  -1.570  -1.338  1.00  0.00           O  
HETATM   45  C35 UNL     1       0.035  -3.065   2.155  1.00  0.00           C  
HETATM   46  C36 UNL     1       0.215  -4.004   1.028  1.00  0.00           C  
HETATM   47  H1  UNL     1      -0.503  -4.249  -2.129  1.00  0.00           H  
HETATM   48  H2  UNL     1      -1.783  -5.222  -1.312  1.00  0.00           H  
HETATM   49  H3  UNL     1      -0.107  -5.631  -0.959  1.00  0.00           H  
HETATM   50  H4  UNL     1      -2.446  -2.732  -0.785  1.00  0.00           H  
HETATM   51  H5  UNL     1      -2.324  -2.442   1.943  1.00  0.00           H  
HETATM   52  H6  UNL     1      -1.088   0.163  -0.592  1.00  0.00           H  
HETATM   53  H7  UNL     1      -2.890   2.703  -2.224  1.00  0.00           H  
HETATM   54  H8  UNL     1      -7.099   3.768  -1.584  1.00  0.00           H  
HETATM   55  H9  UNL     1      -9.434   3.807  -0.663  1.00  0.00           H  
HETATM   56  H10 UNL     1     -10.099   2.173   1.019  1.00  0.00           H  
HETATM   57  H11 UNL     1      -8.019  -0.403   2.409  1.00  0.00           H  
HETATM   58  H12 UNL     1      -4.075  -2.185   2.537  1.00  0.00           H  
HETATM   59  H13 UNL     1      -1.289  -1.755   3.633  1.00  0.00           H  
HETATM   60  H14 UNL     1       0.358  -1.053   3.553  1.00  0.00           H  
HETATM   61  H15 UNL     1      -1.008  -0.013   3.025  1.00  0.00           H  
HETATM   62  H16 UNL     1       0.832   0.096   1.753  1.00  0.00           H  
HETATM   63  H17 UNL     1       1.559  -1.882  -0.374  1.00  0.00           H  
HETATM   64  H18 UNL     1       1.787   1.570   1.206  1.00  0.00           H  
HETATM   65  H19 UNL     1       4.189   4.086   1.212  1.00  0.00           H  
HETATM   66  H20 UNL     1       8.133   4.020  -0.879  1.00  0.00           H  
HETATM   67  H21 UNL     1      10.030   3.151  -2.308  1.00  0.00           H  
HETATM   68  H22 UNL     1       9.885   0.954  -3.292  1.00  0.00           H  
HETATM   69  H23 UNL     1       8.660  -1.106  -3.644  1.00  0.00           H  
HETATM   70  H24 UNL     1       4.561  -1.832  -1.892  1.00  0.00           H  
HETATM   71  H25 UNL     1       0.859  -2.986   2.851  1.00  0.00           H  
HETATM   72  H26 UNL     1      -0.870  -3.400   2.748  1.00  0.00           H  
HETATM   73  H27 UNL     1       1.204  -4.012   0.543  1.00  0.00           H  
HETATM   74  H28 UNL     1       0.103  -5.045   1.445  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3    3   46
CONECT    3    4   50
CONECT    4    5   23   51
CONECT    5    6    6   21
CONECT    6    7   52
CONECT    7    8    9    9
CONECT    8   53
CONECT    9   10   20
CONECT   10   11   11   12
CONECT   12   13   13   18
CONECT   13   14   54
CONECT   14   15   15   55
CONECT   15   16   56
CONECT   16   17   18   18
CONECT   17   57
CONECT   18   19
CONECT   19   20
CONECT   20   21   21
CONECT   21   22
CONECT   22   58
CONECT   23   24   25   45
CONECT   24   59   60   61
CONECT   25   26   26   62
CONECT   26   27   63
CONECT   27   28   28   43
CONECT   28   29   64
CONECT   29   30   31   31
CONECT   30   65
CONECT   31   32   42
CONECT   32   33   33   34
CONECT   34   35   35   40
CONECT   35   36   66
CONECT   36   37   37   67
CONECT   37   38   68
CONECT   38   39   40   40
CONECT   39   69
CONECT   40   41
CONECT   41   42
CONECT   42   43   43
CONECT   43   44
CONECT   44   70
CONECT   45   46   71   72
CONECT   46   73   74
END

HMDB0038936
     RDKit          3D
Garcilivin A
 74 80  0  0  0  0  0  0  0  0999 V2000
   -0.7661   -4.7488   -1.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8173   -3.7786   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7051   -2.8477    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7765   -1.8434    1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5743   -0.7145    0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192    0.1717   -0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9701    1.1481   -0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535    2.0048   -1.7439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2748    1.2420   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1959    2.1780   -0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8398    2.9900   -1.7520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4833    2.1396   -0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4153    3.0545   -0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7127    3.0866   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0903    2.1449    0.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1501    1.2260    1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6038    0.3036    2.0245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8787    1.2132    0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9792    0.3589    0.9771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7295    0.3475    0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9109   -0.6370    1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4880   -1.4703    2.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4176   -1.6401    1.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523   -1.0261    3.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6524   -0.8816    1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546   -1.0260    0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    0.0088    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6236    1.2298    0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7170    2.1256    0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6256    3.3299    1.1249 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8190    1.7817   -0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9025    2.6153   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9590    3.7562    0.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9848    2.2101   -1.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0844    3.0332   -1.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1370    2.5761   -2.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0658    1.3351   -2.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9791    0.4965   -2.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9014   -0.7544   -3.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9063    0.9483   -1.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8508    0.2029   -1.5716 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7965    0.5275   -0.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7291   -0.3226   -0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360   -1.5696   -1.3382 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0349   -3.0652    2.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2151   -4.0035    1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5032   -4.2489   -2.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7826   -5.2220   -1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1069   -5.6307   -0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4465   -2.7323   -0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236   -2.4419    1.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0879    0.1630   -0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8896    2.7033   -2.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0989    3.7685   -1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4340    3.8070   -0.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0986    2.1726    1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0188   -0.4032    2.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0755   -2.1847    2.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888   -1.7552    3.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -1.0529    3.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0083   -0.0129    3.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8322    0.0960    1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5594   -1.8819   -0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    1.5701    1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1893    4.0857    1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1329    4.0201   -0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0301    3.1513   -2.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8848    0.9535   -3.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6603   -1.1063   -3.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611   -1.8323   -1.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8592   -2.9858    2.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8700   -3.3998    2.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044   -4.0122    0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029   -5.0453    1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
  4 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 23 45  1  0
 45 46  1  0
 46  2  1  0
 21  5  1  0
 43 27  1  0
 20  9  1  0
 42 31  1  0
 18 12  1  0
 40 34  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  0
  4 51  1  0
  6 52  1  0
  8 53  1  0
 13 54  1  0
 14 55  1  0
 15 56  1  0
 17 57  1  0
 22 58  1  0
 24 59  1  0
 24 60  1  0
 24 61  1  0
 25 62  1  0
 26 63  1  0
 28 64  1  0
 30 65  1  0
 35 66  1  0
 36 67  1  0
 37 68  1  0
 39 69  1  0
 44 70  1  0
 45 71  1  0
 45 72  1  0
 46 73  1  0
 46 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₆H₂₈O₁₀

Average Molecular Weight

620.6015

Monoisotopic Molecular Weight

620.168247116

IUPAC Name

3-{3,6-dimethyl-6-[(E)-2-(1,4,5-trihydroxy-9-oxo-9H-xanthen-3-yl)ethenyl]cyclohex-2-en-1-yl}-1,4,5-trihydroxy-9H-xanthen-9-one

Traditional Name

3-{3,6-dimethyl-6-[(E)-2-(1,4,5-trihydroxy-9-oxoxanthen-3-yl)ethenyl]cyclohex-2-en-1-yl}-1,4,5-trihydroxyxanthen-9-one

CAS Registry Number

136364-57-3

SMILES

CC1=CC(C2=CC(O)=C3C(=O)C4=C(OC3=C2O)C(O)=CC=C4)C(C)(CC1)\C=C\C1=CC(O)=C2C(=O)C3=C(OC2=C1O)C(O)=CC=C3

InChI Identifier

InChI=1S/C36H28O10/c1-16-9-11-36(2,12-10-17-14-24(39)26-29(42)18-5-3-7-22(37)32(18)45-34(26)28(17)41)21(13-16)20-15-25(40)27-30(43)19-6-4-8-23(38)33(19)46-35(27)31(20)44/h3-8,10,12-15,21,37-41,44H,9,11H2,1-2H3/b12-10+

InChI Key

XYRCPMXSIHHGSO-ZRDIBKRKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthones

Alternative Parents

Substituents

Xanthone
Prenylbenzoquinol
Chromone
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Oxacycle
Polyol
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	143 - 144 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	4.8e-08 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	0.0032 g/L	ALOGPS
logP	5.33	ALOGPS
logP	7.75	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	7.41	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	173.98 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	170.49 m³·mol⁻¹	ChemAxon
Polarizability	65.66 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	233.532	30932474
DeepCCS	[M-H]-	231.695	30932474
DeepCCS	[M-2H]-	265.021	30932474
DeepCCS	[M+Na]+	239.191	30932474
AllCCS	[M+H]+	252.4	32859911
AllCCS	[M+H-H2O]+	250.8	32859911
AllCCS	[M+NH4]+	253.8	32859911
AllCCS	[M+Na]+	254.2	32859911
AllCCS	[M-H]-	226.7	32859911
AllCCS	[M+Na-2H]-	228.7	32859911
AllCCS	[M+HCOO]-	231.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Garcilivin A	CC1=CC(C2=CC(O)=C3C(=O)C4=C(OC3=C2O)C(O)=CC=C4)C(C)(CC1)\C=C\C1=CC(O)=C2C(=O)C3=C(OC2=C1O)C(O)=CC=C3	7435.4	Standard polar	33892256
Garcilivin A	CC1=CC(C2=CC(O)=C3C(=O)C4=C(OC3=C2O)C(O)=CC=C4)C(C)(CC1)\C=C\C1=CC(O)=C2C(=O)C3=C(OC2=C1O)C(O)=CC=C3	3403.4	Standard non polar	33892256
Garcilivin A	CC1=CC(C2=CC(O)=C3C(=O)C4=C(OC3=C2O)C(O)=CC=C4)C(C)(CC1)\C=C\C1=CC(O)=C2C(=O)C3=C(OC2=C1O)C(O)=CC=C3	6048.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Garcilivin A,1TMS,isomer #1	CC1=CC(C2=CC(O[Si](C)(C)C)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O)C(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O)CC1	6033.2	Semi standard non polar	33892256
Garcilivin A,1TMS,isomer #2	CC1=CC(C2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O[Si](C)(C)C)C(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O)CC1	5966.8	Semi standard non polar	33892256
Garcilivin A,1TMS,isomer #3	CC1=CC(C2=CC(O)=C3C(=O)C4=CC=CC(O[Si](C)(C)C)=C4OC3=C2O)C(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O)CC1	6011.1	Semi standard non polar	33892256
Garcilivin A,1TMS,isomer #4	CC1=CC(C2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O)C(C)(/C=C/C2=CC(O[Si](C)(C)C)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O)CC1	6035.6	Semi standard non polar	33892256
Garcilivin A,1TMS,isomer #5	CC1=CC(C2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O)C(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O[Si](C)(C)C)CC1	5981.3	Semi standard non polar	33892256
Garcilivin A,1TMS,isomer #6	CC1=CC(C2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O)C(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O[Si](C)(C)C)=C4OC3=C2O)CC1	6010.7	Semi standard non polar	33892256
Garcilivin A,2TMS,isomer #1	CC1=CC(C2=CC(O[Si](C)(C)C)=C3C(=O)C4=CC=CC(O[Si](C)(C)C)=C4OC3=C2O)C(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O)CC1	5848.5	Semi standard non polar	33892256
Garcilivin A,2TMS,isomer #10	CC1=CC(C2=CC(O)=C3C(=O)C4=CC=CC(O[Si](C)(C)C)=C4OC3=C2O)C(C)(/C=C/C2=CC(O[Si](C)(C)C)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O)CC1	5855.2	Semi standard non polar	33892256
Garcilivin A,2TMS,isomer #11	CC1=CC(C2=CC(O)=C3C(=O)C4=CC=CC(O[Si](C)(C)C)=C4OC3=C2O)C(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O[Si](C)(C)C)=C4OC3=C2O)CC1	5864.0	Semi standard non polar	33892256
Garcilivin A,2TMS,isomer #12	CC1=CC(C2=CC(O)=C3C(=O)C4=CC=CC(O[Si](C)(C)C)=C4OC3=C2O)C(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O[Si](C)(C)C)CC1	5857.2	Semi standard non polar	33892256
Garcilivin A,2TMS,isomer #13	CC1=CC(C2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O)C(C)(/C=C/C2=CC(O[Si](C)(C)C)=C3C(=O)C4=CC=CC(O[Si](C)(C)C)=C4OC3=C2O)CC1	5856.1	Semi standard non polar	33892256
Garcilivin A,2TMS,isomer #14	CC1=CC(C2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O)C(C)(/C=C/C2=CC(O[Si](C)(C)C)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O[Si](C)(C)C)CC1	5892.4	Semi standard non polar	33892256
Garcilivin A,2TMS,isomer #15	CC1=CC(C2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O)C(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O[Si](C)(C)C)=C4OC3=C2O[Si](C)(C)C)CC1	5866.9	Semi standard non polar	33892256
Garcilivin A,2TMS,isomer #2	CC1=CC(C2=CC(O[Si](C)(C)C)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O[Si](C)(C)C)C(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O)CC1	5852.8	Semi standard non polar	33892256
Garcilivin A,2TMS,isomer #3	CC1=CC(C2=CC(O[Si](C)(C)C)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O)C(C)(/C=C/C2=CC(O[Si](C)(C)C)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O)CC1	5846.1	Semi standard non polar	33892256
Garcilivin A,2TMS,isomer #4	CC1=CC(C2=CC(O[Si](C)(C)C)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O)C(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O[Si](C)(C)C)=C4OC3=C2O)CC1	5845.4	Semi standard non polar	33892256
Garcilivin A,2TMS,isomer #5	CC1=CC(C2=CC(O[Si](C)(C)C)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O)C(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O[Si](C)(C)C)CC1	5842.7	Semi standard non polar	33892256
Garcilivin A,2TMS,isomer #6	CC1=CC(C2=CC(O)=C3C(=O)C4=CC=CC(O[Si](C)(C)C)=C4OC3=C2O[Si](C)(C)C)C(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O)CC1	5837.5	Semi standard non polar	33892256
Garcilivin A,2TMS,isomer #7	CC1=CC(C2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O[Si](C)(C)C)C(C)(/C=C/C2=CC(O[Si](C)(C)C)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O)CC1	5817.8	Semi standard non polar	33892256
Garcilivin A,2TMS,isomer #8	CC1=CC(C2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O[Si](C)(C)C)C(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O[Si](C)(C)C)=C4OC3=C2O)CC1	5825.5	Semi standard non polar	33892256
Garcilivin A,2TMS,isomer #9	CC1=CC(C2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O[Si](C)(C)C)C(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O[Si](C)(C)C)CC1	5807.1	Semi standard non polar	33892256
Garcilivin A,3TMS,isomer #1	CC1=CC(C2=CC(O[Si](C)(C)C)=C3C(=O)C4=CC=CC(O[Si](C)(C)C)=C4OC3=C2O[Si](C)(C)C)C(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O)CC1	5728.1	Semi standard non polar	33892256
Garcilivin A,3TMS,isomer #10	CC1=CC(C2=CC(O[Si](C)(C)C)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O)C(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O[Si](C)(C)C)=C4OC3=C2O[Si](C)(C)C)CC1	5726.6	Semi standard non polar	33892256
Garcilivin A,3TMS,isomer #11	CC1=CC(C2=CC(O)=C3C(=O)C4=CC=CC(O[Si](C)(C)C)=C4OC3=C2O[Si](C)(C)C)C(C)(/C=C/C2=CC(O[Si](C)(C)C)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O)CC1	5700.8	Semi standard non polar	33892256
Garcilivin A,3TMS,isomer #12	CC1=CC(C2=CC(O)=C3C(=O)C4=CC=CC(O[Si](C)(C)C)=C4OC3=C2O[Si](C)(C)C)C(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O[Si](C)(C)C)=C4OC3=C2O)CC1	5709.4	Semi standard non polar	33892256
Garcilivin A,3TMS,isomer #13	CC1=CC(C2=CC(O)=C3C(=O)C4=CC=CC(O[Si](C)(C)C)=C4OC3=C2O[Si](C)(C)C)C(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O[Si](C)(C)C)CC1	5710.2	Semi standard non polar	33892256
Garcilivin A,3TMS,isomer #14	CC1=CC(C2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O[Si](C)(C)C)C(C)(/C=C/C2=CC(O[Si](C)(C)C)=C3C(=O)C4=CC=CC(O[Si](C)(C)C)=C4OC3=C2O)CC1	5690.1	Semi standard non polar	33892256
Garcilivin A,3TMS,isomer #15	CC1=CC(C2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O[Si](C)(C)C)C(C)(/C=C/C2=CC(O[Si](C)(C)C)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O[Si](C)(C)C)CC1	5726.2	Semi standard non polar	33892256
Garcilivin A,3TMS,isomer #16	CC1=CC(C2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O[Si](C)(C)C)C(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O[Si](C)(C)C)=C4OC3=C2O[Si](C)(C)C)CC1	5708.8	Semi standard non polar	33892256
Garcilivin A,3TMS,isomer #17	CC1=CC(C2=CC(O)=C3C(=O)C4=CC=CC(O[Si](C)(C)C)=C4OC3=C2O)C(C)(/C=C/C2=CC(O[Si](C)(C)C)=C3C(=O)C4=CC=CC(O[Si](C)(C)C)=C4OC3=C2O)CC1	5729.5	Semi standard non polar	33892256
Garcilivin A,3TMS,isomer #18	CC1=CC(C2=CC(O)=C3C(=O)C4=CC=CC(O[Si](C)(C)C)=C4OC3=C2O)C(C)(/C=C/C2=CC(O[Si](C)(C)C)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O[Si](C)(C)C)CC1	5766.3	Semi standard non polar	33892256
Garcilivin A,3TMS,isomer #19	CC1=CC(C2=CC(O)=C3C(=O)C4=CC=CC(O[Si](C)(C)C)=C4OC3=C2O)C(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O[Si](C)(C)C)=C4OC3=C2O[Si](C)(C)C)CC1	5752.3	Semi standard non polar	33892256
Garcilivin A,3TMS,isomer #2	CC1=CC(C2=CC(O[Si](C)(C)C)=C3C(=O)C4=CC=CC(O[Si](C)(C)C)=C4OC3=C2O)C(C)(/C=C/C2=CC(O[Si](C)(C)C)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O)CC1	5709.8	Semi standard non polar	33892256
Garcilivin A,3TMS,isomer #20	CC1=CC(C2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O)C(C)(/C=C/C2=CC(O[Si](C)(C)C)=C3C(=O)C4=CC=CC(O[Si](C)(C)C)=C4OC3=C2O[Si](C)(C)C)CC1	5777.1	Semi standard non polar	33892256
Garcilivin A,3TMS,isomer #3	CC1=CC(C2=CC(O[Si](C)(C)C)=C3C(=O)C4=CC=CC(O[Si](C)(C)C)=C4OC3=C2O)C(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O[Si](C)(C)C)=C4OC3=C2O)CC1	5715.8	Semi standard non polar	33892256
Garcilivin A,3TMS,isomer #4	CC1=CC(C2=CC(O[Si](C)(C)C)=C3C(=O)C4=CC=CC(O[Si](C)(C)C)=C4OC3=C2O)C(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O[Si](C)(C)C)CC1	5720.3	Semi standard non polar	33892256
Garcilivin A,3TMS,isomer #5	CC1=CC(C2=CC(O[Si](C)(C)C)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O[Si](C)(C)C)C(C)(/C=C/C2=CC(O[Si](C)(C)C)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O)CC1	5708.2	Semi standard non polar	33892256
Garcilivin A,3TMS,isomer #6	CC1=CC(C2=CC(O[Si](C)(C)C)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O[Si](C)(C)C)C(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O[Si](C)(C)C)=C4OC3=C2O)CC1	5716.0	Semi standard non polar	33892256
Garcilivin A,3TMS,isomer #7	CC1=CC(C2=CC(O[Si](C)(C)C)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O[Si](C)(C)C)C(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O[Si](C)(C)C)CC1	5718.8	Semi standard non polar	33892256
Garcilivin A,3TMS,isomer #8	CC1=CC(C2=CC(O[Si](C)(C)C)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O)C(C)(/C=C/C2=CC(O[Si](C)(C)C)=C3C(=O)C4=CC=CC(O[Si](C)(C)C)=C4OC3=C2O)CC1	5708.8	Semi standard non polar	33892256
Garcilivin A,3TMS,isomer #9	CC1=CC(C2=CC(O[Si](C)(C)C)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O)C(C)(/C=C/C2=CC(O[Si](C)(C)C)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O[Si](C)(C)C)CC1	5746.3	Semi standard non polar	33892256
Garcilivin A,1TBDMS,isomer #1	CC1=CC(C2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O)C(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O)CC1	6223.0	Semi standard non polar	33892256
Garcilivin A,1TBDMS,isomer #2	CC1=CC(C2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O[Si](C)(C)C(C)(C)C)C(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O)CC1	6168.2	Semi standard non polar	33892256
Garcilivin A,1TBDMS,isomer #3	CC1=CC(C2=CC(O)=C3C(=O)C4=CC=CC(O[Si](C)(C)C(C)(C)C)=C4OC3=C2O)C(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O)CC1	6205.7	Semi standard non polar	33892256
Garcilivin A,1TBDMS,isomer #4	CC1=CC(C2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O)C(C)(/C=C/C2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O)CC1	6229.5	Semi standard non polar	33892256
Garcilivin A,1TBDMS,isomer #5	CC1=CC(C2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O)C(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O[Si](C)(C)C(C)(C)C)CC1	6201.9	Semi standard non polar	33892256
Garcilivin A,1TBDMS,isomer #6	CC1=CC(C2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O)C(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O[Si](C)(C)C(C)(C)C)=C4OC3=C2O)CC1	6205.7	Semi standard non polar	33892256
Garcilivin A,2TBDMS,isomer #1	CC1=CC(C2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=CC=CC(O[Si](C)(C)C(C)(C)C)=C4OC3=C2O)C(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O)CC1	6283.0	Semi standard non polar	33892256
Garcilivin A,2TBDMS,isomer #10	CC1=CC(C2=CC(O)=C3C(=O)C4=CC=CC(O[Si](C)(C)C(C)(C)C)=C4OC3=C2O)C(C)(/C=C/C2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O)CC1	6292.2	Semi standard non polar	33892256
Garcilivin A,2TBDMS,isomer #11	CC1=CC(C2=CC(O)=C3C(=O)C4=CC=CC(O[Si](C)(C)C(C)(C)C)=C4OC3=C2O)C(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O[Si](C)(C)C(C)(C)C)=C4OC3=C2O)CC1	6304.2	Semi standard non polar	33892256
Garcilivin A,2TBDMS,isomer #12	CC1=CC(C2=CC(O)=C3C(=O)C4=CC=CC(O[Si](C)(C)C(C)(C)C)=C4OC3=C2O)C(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O[Si](C)(C)C(C)(C)C)CC1	6306.1	Semi standard non polar	33892256
Garcilivin A,2TBDMS,isomer #13	CC1=CC(C2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O)C(C)(/C=C/C2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=CC=CC(O[Si](C)(C)C(C)(C)C)=C4OC3=C2O)CC1	6294.7	Semi standard non polar	33892256
Garcilivin A,2TBDMS,isomer #14	CC1=CC(C2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O)C(C)(/C=C/C2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O[Si](C)(C)C(C)(C)C)CC1	6324.8	Semi standard non polar	33892256
Garcilivin A,2TBDMS,isomer #15	CC1=CC(C2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O)C(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O[Si](C)(C)C(C)(C)C)=C4OC3=C2O[Si](C)(C)C(C)(C)C)CC1	6312.1	Semi standard non polar	33892256
Garcilivin A,2TBDMS,isomer #2	CC1=CC(C2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O[Si](C)(C)C(C)(C)C)C(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O)CC1	6263.2	Semi standard non polar	33892256
Garcilivin A,2TBDMS,isomer #3	CC1=CC(C2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O)C(C)(/C=C/C2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O)CC1	6275.7	Semi standard non polar	33892256
Garcilivin A,2TBDMS,isomer #4	CC1=CC(C2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O)C(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O[Si](C)(C)C(C)(C)C)=C4OC3=C2O)CC1	6279.7	Semi standard non polar	33892256
Garcilivin A,2TBDMS,isomer #5	CC1=CC(C2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O)C(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O[Si](C)(C)C(C)(C)C)CC1	6279.6	Semi standard non polar	33892256
Garcilivin A,2TBDMS,isomer #6	CC1=CC(C2=CC(O)=C3C(=O)C4=CC=CC(O[Si](C)(C)C(C)(C)C)=C4OC3=C2O[Si](C)(C)C(C)(C)C)C(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O)CC1	6257.1	Semi standard non polar	33892256
Garcilivin A,2TBDMS,isomer #7	CC1=CC(C2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O[Si](C)(C)C(C)(C)C)C(C)(/C=C/C2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O)CC1	6234.5	Semi standard non polar	33892256
Garcilivin A,2TBDMS,isomer #8	CC1=CC(C2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O[Si](C)(C)C(C)(C)C)C(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O[Si](C)(C)C(C)(C)C)=C4OC3=C2O)CC1	6245.6	Semi standard non polar	33892256
Garcilivin A,2TBDMS,isomer #9	CC1=CC(C2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O[Si](C)(C)C(C)(C)C)C(C)(/C=C/C2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C2O[Si](C)(C)C(C)(C)C)CC1	6248.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Garcilivin A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-1023092000-6bef17f851930ed2982b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garcilivin A GC-MS (1 TMS) - 70eV, Positive	splash10-004i-1006009000-bf48ac202a3f5f9368d7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garcilivin A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garcilivin A GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garcilivin A GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garcilivin A GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garcilivin A GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garcilivin A GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garcilivin A GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garcilivin A GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garcilivin A GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garcilivin A GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garcilivin A GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garcilivin A GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garcilivin A GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garcilivin A GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garcilivin A GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garcilivin A GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garcilivin A GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garcilivin A GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garcilivin A GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garcilivin A GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garcilivin A GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garcilivin A GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garcilivin A GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-16	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 - Garcilivin A 10V, Positive-QTOF	splash10-00di-0013009000-b12774a170d9b6dc08be	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcilivin A 20V, Positive-QTOF	splash10-03di-0039023000-f977e36df92cab1c7582	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcilivin A 40V, Positive-QTOF	splash10-0f79-2439123000-09597001ca5a9a57ebbf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcilivin A 10V, Negative-QTOF	splash10-014i-0000009000-97b576a58583d75c7c1d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcilivin A 20V, Negative-QTOF	splash10-014i-0011019000-33f303a0914effd08c7f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcilivin A 40V, Negative-QTOF	splash10-000i-2921231000-28a78b9f9dc4908fd46c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcilivin A 10V, Negative-QTOF	splash10-014i-0000009000-cdd910a96e18bd8dfdf3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcilivin A 20V, Negative-QTOF	splash10-00kf-0095047000-c7ab366c63390de17493	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcilivin A 40V, Negative-QTOF	splash10-03xr-0923543000-c1849171013b2206818a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcilivin A 10V, Positive-QTOF	splash10-00di-0010009000-d24c5c5f8dd7f79213e1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcilivin A 20V, Positive-QTOF	splash10-0596-0295002000-1c6e558ce36053aeaa76	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garcilivin A 40V, Positive-QTOF	splash10-0aor-0593000000-b208bc21dac8f1bae338	2021-09-22	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

FDB018411

KNApSAcK ID

C00041536

Chemspider ID

35014696

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752494

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1872901

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 Garcilivin A (HMDB0038936)

MOL for HMDB0038936 (Garcilivin A)

3D MOL for HMDB0038936 (Garcilivin A)

3D SDF for HMDB0038936 (Garcilivin A)

3D-SDF for HMDB0038936 (Garcilivin A)

PDB for HMDB0038936 (Garcilivin A)

3D PDB for HMDB0038936 (Garcilivin A)

SMILES for HMDB0038936 (Garcilivin A)

INCHI for HMDB0038936 (Garcilivin A)

Structure for HMDB0038936 (Garcilivin A)

3D Structure for HMDB0038936 (Garcilivin A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra