Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:47:21 UTC

Update Date

2022-03-07 02:55:47 UTC

HMDB ID

HMDB0038469

Secondary Accession Numbers

HMDB38469

Metabolite Identification

Common Name

Graveobioside A

Description

Graveobioside A belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Graveobioside A has been detected, but not quantified in, a few different foods, such as green vegetables, herbs and spices, and wild celeries (Apium graveolens). This could make graveobioside a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Graveobioside A.

Structure

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


  Mrv0541 05061310282D          

 41 45  0  0  0  0            999 V2000
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    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
    1.4289    0.8250    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0672   -3.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346   -1.9275    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    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
    3.5724    1.2375    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
    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
    2.8579    0.8250    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
   -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
   -1.5152   -2.4705    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
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -2.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2602   -3.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    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
    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
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9021   -3.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0758   -2.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826   -1.3144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
 10  1  1  0  0  0  0
 10  3  2  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13 12  2  0  0  0  0
 14  4  1  0  0  0  0
 15  6  1  0  0  0  0
 16  6  2  0  0  0  0
 16 10  1  0  0  0  0
 17  5  2  0  0  0  0
 18  7  1  0  0  0  0
 19 14  2  0  0  0  0
 19 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26  8  1  0  0  0  0
 26  9  1  0  0  0  0
 26 23  1  0  0  0  0
 27  7  1  0  0  0  0
 28  8  1  0  0  0  0
 29 12  1  0  0  0  0
 30 13  1  0  0  0  0
 31 14  1  0  0  0  0
 32 15  2  0  0  0  0
 33 20  1  0  0  0  0
 34 21  1  0  0  0  0
 35 23  1  0  0  0  0
 36 26  1  0  0  0  0
 37  9  1  0  0  0  0
 37 25  1  0  0  0  0
 38 11  1  0  0  0  0
 38 24  1  0  0  0  0
 39 16  1  0  0  0  0
 39 17  1  0  0  0  0
 40 18  1  0  0  0  0
 40 24  1  0  0  0  0
 41 22  1  0  0  0  0
 41 25  1  0  0  0  0
M  END

HMDB0038469
     RDKit          3D
Graveobioside A
 69 73  0  0  0  0  0  0  0  0999 V2000
    3.5635    2.2920    3.4241 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752    1.5948    2.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0439    1.4108    1.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3192    0.6614    0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6465    0.4649    0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7987   -0.3074   -0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0388   -0.5252   -1.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1573    0.0408   -0.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4172   -0.1886   -1.4858 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0349    0.8202    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1651    1.3861    0.7937 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7554    1.0256    0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2655    0.1057    0.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0418    0.2490    0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635   -0.3518   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6620   -0.2425    0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2959   -0.8672   -0.3248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6789   -0.9397   -0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1294   -2.2144    0.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753   -3.0398   -0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490   -4.3541   -0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0833   -4.1510    0.1670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2330   -2.5000   -1.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5137   -2.3205   -1.4643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6895   -1.1849   -2.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5846   -1.3612   -3.2784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4411   -0.2967   -1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6276    0.2502   -0.8716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6770    1.6342   -0.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6965    2.1048   -1.7652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7986    2.4018   -1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4681    2.1616    0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9833    3.1216    1.2879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9943    0.7877    0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5914    0.5069    2.1293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9575    2.1879    0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4861    3.4926    0.5264 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3791    0.4953    1.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4188    1.1110    2.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1713    1.8819    3.3137 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7283    0.9887    1.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8648    1.8885    2.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9318   -0.7610   -1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1511   -1.1445   -2.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2364    0.2270   -1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0992    1.9595    1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7030    1.6358    1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2094   -0.9428   -0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9259   -0.3316    0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3294   -3.2666   -1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8813   -5.1252   -1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1831   -4.7798    0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8032   -4.6927   -0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2861   -3.1875   -2.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5252   -1.9719   -0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4799   -0.7207   -3.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4886   -2.2928   -3.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911    0.5542   -1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7319    2.0489   -1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7299    1.8928   -1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9707    3.5149   -1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4139    2.6609    2.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1213    0.8287    0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7208    0.0029    0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0749   -0.2884    2.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5046    1.5018    1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1040    3.9453    1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6332    0.6405    1.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2114    1.9598    3.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  4 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 32 36  1  0
 36 37  1  0
 16 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 41  2  1  0
 12  5  1  0
 41 14  1  0
 27 18  1  0
 36 29  1  0
  3 42  1  0
  6 43  1  0
  7 44  1  0
  9 45  1  0
 11 46  1  0
 12 47  1  0
 15 48  1  0
 18 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
 29 59  1  0
 31 60  1  0
 31 61  1  0
 33 62  1  0
 34 63  1  0
 34 64  1  0
 35 65  1  0
 36 66  1  0
 37 67  1  0
 38 68  1  0
 40 69  1  0
M  END


  Mrv0541 05061310282D          

 41 45  0  0  0  0            999 V2000
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    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
    1.4289    0.8250    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0672   -3.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346   -1.9275    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    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
    3.5724    1.2375    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
    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
    2.8579    0.8250    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
   -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
   -1.5152   -2.4705    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
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -2.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2602   -3.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    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
    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
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9021   -3.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0758   -2.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826   -1.3144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
 10  1  1  0  0  0  0
 10  3  2  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13 12  2  0  0  0  0
 14  4  1  0  0  0  0
 15  6  1  0  0  0  0
 16  6  2  0  0  0  0
 16 10  1  0  0  0  0
 17  5  2  0  0  0  0
 18  7  1  0  0  0  0
 19 14  2  0  0  0  0
 19 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26  8  1  0  0  0  0
 26  9  1  0  0  0  0
 26 23  1  0  0  0  0
 27  7  1  0  0  0  0
 28  8  1  0  0  0  0
 29 12  1  0  0  0  0
 30 13  1  0  0  0  0
 31 14  1  0  0  0  0
 32 15  2  0  0  0  0
 33 20  1  0  0  0  0
 34 21  1  0  0  0  0
 35 23  1  0  0  0  0
 36 26  1  0  0  0  0
 37  9  1  0  0  0  0
 37 25  1  0  0  0  0
 38 11  1  0  0  0  0
 38 24  1  0  0  0  0
 39 16  1  0  0  0  0
 39 17  1  0  0  0  0
 40 18  1  0  0  0  0
 40 24  1  0  0  0  0
 41 22  1  0  0  0  0
 41 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038469

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O)=C(O)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O15/c27-7-18-20(33)21(34)22(41-25-23(35)26(36,8-28)9-37-25)24(40-18)38-11-4-14(31)19-15(32)6-16(39-17(19)5-11)10-1-2-12(29)13(30)3-10/h1-6,18,20-25,27-31,33-36H,7-9H2

> <INCHI_KEY>
YSXNEFJASLJGTK-UHFFFAOYSA-N

> <FORMULA>
C26H28O15

> <MOLECULAR_WEIGHT>
580.4915

> <EXACT_MASS>
580.142820226

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
56.27529185279464

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
-1.1414433413333338

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.919936370418808

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.297300856149201

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1423791405643646

> <JCHEM_POLAR_SURFACE_AREA>
245.2899999999999

> <JCHEM_REFRACTIVITY>
133.70939999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5-hydroxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038469
     RDKit          3D
Graveobioside A
 69 73  0  0  0  0  0  0  0  0999 V2000
    3.5635    2.2920    3.4241 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752    1.5948    2.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0439    1.4108    1.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3192    0.6614    0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6465    0.4649    0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7987   -0.3074   -0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0388   -0.5252   -1.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1573    0.0408   -0.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4172   -0.1886   -1.4858 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0349    0.8202    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1651    1.3861    0.7937 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7554    1.0256    0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2655    0.1057    0.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0418    0.2490    0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635   -0.3518   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6620   -0.2425    0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2959   -0.8672   -0.3248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6789   -0.9397   -0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1294   -2.2144    0.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753   -3.0398   -0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490   -4.3541   -0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0833   -4.1510    0.1670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2330   -2.5000   -1.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5137   -2.3205   -1.4643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6895   -1.1849   -2.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5846   -1.3612   -3.2784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4411   -0.2967   -1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6276    0.2502   -0.8716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6770    1.6342   -0.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6965    2.1048   -1.7652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7986    2.4018   -1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4681    2.1616    0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9833    3.1216    1.2879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9943    0.7877    0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5914    0.5069    2.1293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9575    2.1879    0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4861    3.4926    0.5264 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3791    0.4953    1.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4188    1.1110    2.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1713    1.8819    3.3137 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7283    0.9887    1.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8648    1.8885    2.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9318   -0.7610   -1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1511   -1.1445   -2.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2364    0.2270   -1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0992    1.9595    1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7030    1.6358    1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2094   -0.9428   -0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9259   -0.3316    0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3294   -3.2666   -1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8813   -5.1252   -1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1831   -4.7798    0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8032   -4.6927   -0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2861   -3.1875   -2.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5252   -1.9719   -0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4799   -0.7207   -3.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4886   -2.2928   -3.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911    0.5542   -1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7319    2.0489   -1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7299    1.8928   -1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9707    3.5149   -1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4139    2.6609    2.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1213    0.8287    0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7208    0.0029    0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0749   -0.2884    2.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5046    1.5018    1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1040    3.9453    1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6332    0.6405    1.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2114    1.9598    3.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  4 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 32 36  1  0
 36 37  1  0
 16 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 41  2  1  0
 12  5  1  0
 41 14  1  0
 27 18  1  0
 36 29  1  0
  3 42  1  0
  6 43  1  0
  7 44  1  0
  9 45  1  0
 11 46  1  0
 12 47  1  0
 15 48  1  0
 18 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
 29 59  1  0
 31 60  1  0
 31 61  1  0
 33 62  1  0
 34 63  1  0
 34 64  1  0
 35 65  1  0
 36 66  1  0
 37 67  1  0
 38 68  1  0
 40 69  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       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.859  -6.396   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.105  -3.598   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.828  -4.612   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.335  -4.932   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -2.352  -6.717   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -1.684  -5.642   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -5.741  -5.558   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -4.074  -2.454   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1   12                                                       
CONECT    3   10   13                                                       
CONECT    4   11   14                                                       
CONECT    5   11   17                                                       
CONECT    6   15   16                                                       
CONECT    7   18   27                                                       
CONECT    8   26   28                                                       
CONECT    9   26   37                                                       
CONECT   10    1    3   16                                                  
CONECT   11    4    5   38                                                  
CONECT   12    2   13   29                                                  
CONECT   13    3   12   30                                                  
CONECT   14    4   19   31                                                  
CONECT   15    6   19   32                                                  
CONECT   16    6   10   39                                                  
CONECT   17    5   19   39                                                  
CONECT   18    7   20   40                                                  
CONECT   19   14   15   17                                                  
CONECT   20   18   21   33                                                  
CONECT   21   20   22   34                                                  
CONECT   22   21   24   41                                                  
CONECT   23   25   26   35                                                  
CONECT   24   22   38   40                                                  
CONECT   25   23   37   41                                                  
CONECT   26    8    9   23   36                                             
CONECT   27    7                                                            
CONECT   28    8                                                            
CONECT   29   12                                                            
CONECT   30   13                                                            
CONECT   31   14                                                            
CONECT   32   15                                                            
CONECT   33   20                                                            
CONECT   34   21                                                            
CONECT   35   23                                                            
CONECT   36   26                                                            
CONECT   37    9   25                                                       
CONECT   38   11   24                                                       
CONECT   39   16   17                                                       
CONECT   40   18   24                                                       
CONECT   41   22   25                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

COMPND    HMDB0038469
HETATM    1  O1  UNL     1       3.563   2.292   3.424  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.775   1.595   2.385  1.00  0.00           C  
HETATM    3  C2  UNL     1       5.044   1.411   1.870  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.319   0.661   0.744  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.646   0.465   0.199  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.799  -0.307  -0.924  1.00  0.00           C  
HETATM    7  C6  UNL     1       8.039  -0.525  -1.483  1.00  0.00           C  
HETATM    8  C7  UNL     1       9.157   0.041  -0.907  1.00  0.00           C  
HETATM    9  O2  UNL     1      10.417  -0.189  -1.486  1.00  0.00           O  
HETATM   10  C8  UNL     1       9.035   0.820   0.221  1.00  0.00           C  
HETATM   11  O3  UNL     1      10.165   1.386   0.794  1.00  0.00           O  
HETATM   12  C9  UNL     1       7.755   1.026   0.769  1.00  0.00           C  
HETATM   13  O4  UNL     1       4.266   0.106   0.159  1.00  0.00           O  
HETATM   14  C10 UNL     1       3.042   0.249   0.607  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.963  -0.352  -0.037  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.662  -0.242   0.378  1.00  0.00           C  
HETATM   17  O5  UNL     1      -0.296  -0.867  -0.325  1.00  0.00           O  
HETATM   18  C13 UNL     1      -1.679  -0.940  -0.158  1.00  0.00           C  
HETATM   19  O6  UNL     1      -2.129  -2.214   0.143  1.00  0.00           O  
HETATM   20  C14 UNL     1      -2.275  -3.040  -0.949  1.00  0.00           C  
HETATM   21  C15 UNL     1      -2.849  -4.354  -0.445  1.00  0.00           C  
HETATM   22  O7  UNL     1      -4.083  -4.151   0.167  1.00  0.00           O  
HETATM   23  C16 UNL     1      -3.233  -2.500  -1.975  1.00  0.00           C  
HETATM   24  O8  UNL     1      -4.514  -2.321  -1.464  1.00  0.00           O  
HETATM   25  C17 UNL     1      -2.689  -1.185  -2.454  1.00  0.00           C  
HETATM   26  O9  UNL     1      -1.585  -1.361  -3.278  1.00  0.00           O  
HETATM   27  C18 UNL     1      -2.441  -0.297  -1.293  1.00  0.00           C  
HETATM   28  O10 UNL     1      -3.628   0.250  -0.872  1.00  0.00           O  
HETATM   29  C19 UNL     1      -3.677   1.634  -0.989  1.00  0.00           C  
HETATM   30  O11 UNL     1      -4.697   2.105  -1.765  1.00  0.00           O  
HETATM   31  C20 UNL     1      -5.799   2.402  -1.016  1.00  0.00           C  
HETATM   32  C21 UNL     1      -5.468   2.162   0.425  1.00  0.00           C  
HETATM   33  O12 UNL     1      -5.983   3.122   1.288  1.00  0.00           O  
HETATM   34  C22 UNL     1      -5.994   0.788   0.824  1.00  0.00           C  
HETATM   35  O13 UNL     1      -5.591   0.507   2.129  1.00  0.00           O  
HETATM   36  C23 UNL     1      -3.957   2.188   0.389  1.00  0.00           C  
HETATM   37  O14 UNL     1      -3.486   3.493   0.526  1.00  0.00           O  
HETATM   38  C24 UNL     1       0.379   0.495   1.489  1.00  0.00           C  
HETATM   39  C25 UNL     1       1.419   1.111   2.162  1.00  0.00           C  
HETATM   40  O15 UNL     1       1.171   1.882   3.314  1.00  0.00           O  
HETATM   41  C26 UNL     1       2.728   0.989   1.727  1.00  0.00           C  
HETATM   42  H1  UNL     1       5.865   1.888   2.389  1.00  0.00           H  
HETATM   43  H2  UNL     1       5.932  -0.761  -1.392  1.00  0.00           H  
HETATM   44  H3  UNL     1       8.151  -1.144  -2.381  1.00  0.00           H  
HETATM   45  H4  UNL     1      11.236   0.227  -1.063  1.00  0.00           H  
HETATM   46  H5  UNL     1      10.099   1.959   1.620  1.00  0.00           H  
HETATM   47  H6  UNL     1       7.703   1.636   1.643  1.00  0.00           H  
HETATM   48  H7  UNL     1       2.209  -0.943  -0.932  1.00  0.00           H  
HETATM   49  H8  UNL     1      -1.926  -0.332   0.740  1.00  0.00           H  
HETATM   50  H9  UNL     1      -1.329  -3.267  -1.470  1.00  0.00           H  
HETATM   51  H10 UNL     1      -2.881  -5.125  -1.232  1.00  0.00           H  
HETATM   52  H11 UNL     1      -2.183  -4.780   0.361  1.00  0.00           H  
HETATM   53  H12 UNL     1      -4.803  -4.693  -0.241  1.00  0.00           H  
HETATM   54  H13 UNL     1      -3.286  -3.187  -2.819  1.00  0.00           H  
HETATM   55  H14 UNL     1      -4.525  -1.972  -0.553  1.00  0.00           H  
HETATM   56  H15 UNL     1      -3.480  -0.721  -3.083  1.00  0.00           H  
HETATM   57  H16 UNL     1      -1.489  -2.293  -3.577  1.00  0.00           H  
HETATM   58  H17 UNL     1      -1.791   0.554  -1.642  1.00  0.00           H  
HETATM   59  H18 UNL     1      -2.732   2.049  -1.408  1.00  0.00           H  
HETATM   60  H19 UNL     1      -6.730   1.893  -1.354  1.00  0.00           H  
HETATM   61  H20 UNL     1      -5.971   3.515  -1.112  1.00  0.00           H  
HETATM   62  H21 UNL     1      -6.414   2.661   2.057  1.00  0.00           H  
HETATM   63  H22 UNL     1      -7.121   0.829   0.776  1.00  0.00           H  
HETATM   64  H23 UNL     1      -5.721   0.003   0.097  1.00  0.00           H  
HETATM   65  H24 UNL     1      -6.075  -0.288   2.442  1.00  0.00           H  
HETATM   66  H25 UNL     1      -3.505   1.502   1.135  1.00  0.00           H  
HETATM   67  H26 UNL     1      -4.104   3.945   1.169  1.00  0.00           H  
HETATM   68  H27 UNL     1      -0.633   0.641   1.899  1.00  0.00           H  
HETATM   69  H28 UNL     1       0.211   1.960   3.616  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   41
CONECT    3    4    4   42
CONECT    4    5   13
CONECT    5    6    6   12
CONECT    6    7   43
CONECT    7    8    8   44
CONECT    8    9   10
CONECT    9   45
CONECT   10   11   12   12
CONECT   11   46
CONECT   12   47
CONECT   13   14
CONECT   14   15   15   41
CONECT   15   16   48
CONECT   16   17   38   38
CONECT   17   18
CONECT   18   19   27   49
CONECT   19   20
CONECT   20   21   23   50
CONECT   21   22   51   52
CONECT   22   53
CONECT   23   24   25   54
CONECT   24   55
CONECT   25   26   27   56
CONECT   26   57
CONECT   27   28   58
CONECT   28   29
CONECT   29   30   36   59
CONECT   30   31
CONECT   31   32   60   61
CONECT   32   33   34   36
CONECT   33   62
CONECT   34   35   63   64
CONECT   35   65
CONECT   36   37   66
CONECT   37   67
CONECT   38   39   68
CONECT   39   40   41   41
CONECT   40   69
END

HMDB0038469
     RDKit          3D
Graveobioside A
 69 73  0  0  0  0  0  0  0  0999 V2000
    3.5635    2.2920    3.4241 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752    1.5948    2.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0439    1.4108    1.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3192    0.6614    0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6465    0.4649    0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7987   -0.3074   -0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0388   -0.5252   -1.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1573    0.0408   -0.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4172   -0.1886   -1.4858 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0349    0.8202    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1651    1.3861    0.7937 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7554    1.0256    0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2655    0.1057    0.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0418    0.2490    0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635   -0.3518   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6620   -0.2425    0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2959   -0.8672   -0.3248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6789   -0.9397   -0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1294   -2.2144    0.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753   -3.0398   -0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490   -4.3541   -0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0833   -4.1510    0.1670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2330   -2.5000   -1.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5137   -2.3205   -1.4643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6895   -1.1849   -2.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5846   -1.3612   -3.2784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4411   -0.2967   -1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6276    0.2502   -0.8716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6770    1.6342   -0.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6965    2.1048   -1.7652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7986    2.4018   -1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4681    2.1616    0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9833    3.1216    1.2879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9943    0.7877    0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5914    0.5069    2.1293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9575    2.1879    0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4861    3.4926    0.5264 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3791    0.4953    1.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4188    1.1110    2.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1713    1.8819    3.3137 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7283    0.9887    1.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8648    1.8885    2.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9318   -0.7610   -1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1511   -1.1445   -2.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2364    0.2270   -1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0992    1.9595    1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7030    1.6358    1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2094   -0.9428   -0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9259   -0.3316    0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3294   -3.2666   -1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8813   -5.1252   -1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1831   -4.7798    0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8032   -4.6927   -0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2861   -3.1875   -2.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5252   -1.9719   -0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4799   -0.7207   -3.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4886   -2.2928   -3.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911    0.5542   -1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7319    2.0489   -1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7299    1.8928   -1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9707    3.5149   -1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4139    2.6609    2.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1213    0.8287    0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7208    0.0029    0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0749   -0.2884    2.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5046    1.5018    1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1040    3.9453    1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6332    0.6405    1.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2114    1.9598    3.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  4 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 32 36  1  0
 36 37  1  0
 16 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 41  2  1  0
 12  5  1  0
 41 14  1  0
 27 18  1  0
 36 29  1  0
  3 42  1  0
  6 43  1  0
  7 44  1  0
  9 45  1  0
 11 46  1  0
 12 47  1  0
 15 48  1  0
 18 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
 29 59  1  0
 31 60  1  0
 31 61  1  0
 33 62  1  0
 34 63  1  0
 34 64  1  0
 35 65  1  0
 36 66  1  0
 37 67  1  0
 38 68  1  0
 40 69  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₂₈O₁₅

Average Molecular Weight

580.4915

Monoisotopic Molecular Weight

580.142820226

IUPAC Name

7-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4H-chromen-4-one

Traditional Name

7-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5-hydroxychromen-4-one

CAS Registry Number

63808-23-1

SMILES

OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O)=C(O)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O

InChI Identifier

InChI=1S/C26H28O15/c27-7-18-20(33)21(34)22(41-25-23(35)26(36,8-28)9-37-25)24(40-18)38-11-4-14(31)19-15(32)6-16(39-17(19)5-11)10-1-2-12(29)13(30)3-10/h1-6,18,20-25,27-31,33-36H,7-9H2

InChI Key

YSXNEFJASLJGTK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
Hydroxyflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Catechol
1-hydroxy-2-unsubstituted benzenoid
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Pyran
Monosaccharide
Oxane
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Acetal
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organic oxide
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038469)
Cytoplasm (HMDB: HMDB0038469)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038469)

Source

Exogenous

Food

Food (HMDB: HMDB0038469)

Herb and spice

Spice

Wild celery (FooDB: FOOD00015)

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0038469)

Not Available

Nutrient (HMDB: HMDB0038469)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	259 - 261 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	7863 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	1.77 g/L	ALOGPS
logP	-0.17	ALOGPS
logP	-1.1	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	8.3	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	245.29 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	133.71 m³·mol⁻¹	ChemAxon
Polarizability	56.28 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	232.642	31661259
DarkChem	[M-H]-	227.013	31661259
DeepCCS	[M+H]+	220.76	30932474
DeepCCS	[M-H]-	218.365	30932474
DeepCCS	[M-2H]-	251.554	30932474
DeepCCS	[M+Na]+	226.563	30932474
AllCCS	[M+H]+	225.9	32859911
AllCCS	[M+H-H2O]+	224.5	32859911
AllCCS	[M+NH4]+	227.2	32859911
AllCCS	[M+Na]+	227.6	32859911
AllCCS	[M-H]-	222.0	32859911
AllCCS	[M+Na-2H]-	223.8	32859911
AllCCS	[M+HCOO]-	226.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Graveobioside A	OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O)=C(O)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O	5397.4	Standard polar	33892256
Graveobioside A	OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O)=C(O)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O	5008.5	Standard non polar	33892256
Graveobioside A	OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O)=C(O)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O	5508.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Graveobioside A,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O	5349.9	Semi standard non polar	33892256
Graveobioside A,1TMS,isomer #2	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2OC2OCC(O)(CO)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	5333.5	Semi standard non polar	33892256
Graveobioside A,1TMS,isomer #3	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO)C4O)C=C3O2)=CC=C1O	5356.9	Semi standard non polar	33892256
Graveobioside A,1TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO)C4O)C=C3O2)C=C1O	5374.5	Semi standard non polar	33892256
Graveobioside A,1TMS,isomer #5	C[Si](C)(C)OC1(CO)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)OC(CO)C(O)C2O)C1O	5412.8	Semi standard non polar	33892256
Graveobioside A,1TMS,isomer #6	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)OC(CO)C(O)C2O)C1O	5347.2	Semi standard non polar	33892256
Graveobioside A,1TMS,isomer #7	C[Si](C)(C)OC1C(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)OC(CO)C(O)C2O)OCC1(O)CO	5390.0	Semi standard non polar	33892256
Graveobioside A,1TMS,isomer #8	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C1OC1OCC(O)(CO)C1O	5368.0	Semi standard non polar	33892256
Graveobioside A,1TMS,isomer #9	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C1O	5358.2	Semi standard non polar	33892256
Graveobioside A,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O	5235.0	Semi standard non polar	33892256
Graveobioside A,2TMS,isomer #10	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)(CO)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	5239.2	Semi standard non polar	33892256
Graveobioside A,2TMS,isomer #11	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2OC2OCC(CO)(O[Si](C)(C)C)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	5242.9	Semi standard non polar	33892256
Graveobioside A,2TMS,isomer #12	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)OC(CO)C(O)C2O)C1O	5193.1	Semi standard non polar	33892256
Graveobioside A,2TMS,isomer #13	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2OC2OCC(O)(CO)C2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	5253.5	Semi standard non polar	33892256
Graveobioside A,2TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO)C4O)C=C3O2)C=C1O	5212.3	Semi standard non polar	33892256
Graveobioside A,2TMS,isomer #15	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO)C4O)C=C3O2)=CC=C1O	5187.3	Semi standard non polar	33892256
Graveobioside A,2TMS,isomer #16	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)(CO)C4O)C=C3O2)=CC=C1O	5218.1	Semi standard non polar	33892256
Graveobioside A,2TMS,isomer #17	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)(CO)C4O)C=C3O2)=CC=C1O	5235.5	Semi standard non polar	33892256
Graveobioside A,2TMS,isomer #18	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(CO)(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O	5243.9	Semi standard non polar	33892256
Graveobioside A,2TMS,isomer #19	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)OC(CO)C(O)C2O)C1O	5185.1	Semi standard non polar	33892256
Graveobioside A,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O	5255.9	Semi standard non polar	33892256
Graveobioside A,2TMS,isomer #20	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	5246.8	Semi standard non polar	33892256
Graveobioside A,2TMS,isomer #21	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO)C4O)C=C3O2)C=C1O[Si](C)(C)C	5227.2	Semi standard non polar	33892256
Graveobioside A,2TMS,isomer #22	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)(CO)C4O)C=C3O2)C=C1O	5238.5	Semi standard non polar	33892256
Graveobioside A,2TMS,isomer #23	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)(CO)C4O)C=C3O2)C=C1O	5258.1	Semi standard non polar	33892256
Graveobioside A,2TMS,isomer #24	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(CO)(O[Si](C)(C)C)C4O)C=C3O2)C=C1O	5263.9	Semi standard non polar	33892256
Graveobioside A,2TMS,isomer #25	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)OC(CO)C(O)C2O)C1O	5205.5	Semi standard non polar	33892256
Graveobioside A,2TMS,isomer #26	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO)C4O[Si](C)(C)C)C=C3O2)C=C1O	5264.1	Semi standard non polar	33892256
Graveobioside A,2TMS,isomer #27	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)OC(CO)C(O)C2O)C1O	5302.5	Semi standard non polar	33892256
Graveobioside A,2TMS,isomer #28	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C1O	5278.0	Semi standard non polar	33892256
Graveobioside A,2TMS,isomer #29	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C1OC1OCC(CO)(O[Si](C)(C)C)C1O	5293.0	Semi standard non polar	33892256
Graveobioside A,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O	5235.4	Semi standard non polar	33892256
Graveobioside A,2TMS,isomer #30	C[Si](C)(C)OC1C(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)OC(CO)C(O)C2O)OCC1(CO)O[Si](C)(C)C	5310.4	Semi standard non polar	33892256
Graveobioside A,2TMS,isomer #31	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C1O	5223.3	Semi standard non polar	33892256
Graveobioside A,2TMS,isomer #32	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O	5239.3	Semi standard non polar	33892256
Graveobioside A,2TMS,isomer #33	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)OC(CO)C(O)C2O)C1O[Si](C)(C)C	5275.9	Semi standard non polar	33892256
Graveobioside A,2TMS,isomer #34	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C1O	5280.0	Semi standard non polar	33892256
Graveobioside A,2TMS,isomer #35	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C1OC1OCC(O)(CO)C1O[Si](C)(C)C	5295.3	Semi standard non polar	33892256
Graveobioside A,2TMS,isomer #36	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C1O[Si](C)(C)C	5275.3	Semi standard non polar	33892256
Graveobioside A,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C1O	5285.9	Semi standard non polar	33892256
Graveobioside A,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C1O	5239.2	Semi standard non polar	33892256
Graveobioside A,2TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C1O	5289.0	Semi standard non polar	33892256
Graveobioside A,2TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C1O	5275.6	Semi standard non polar	33892256
Graveobioside A,2TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O[Si](C)(C)C	5276.5	Semi standard non polar	33892256
Graveobioside A,2TMS,isomer #9	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)(CO)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	5223.9	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O	5075.7	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C1O	5062.1	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C1O	5120.3	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C1O	5111.1	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O[Si](C)(C)C	5124.5	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C1O	5097.0	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C1O	5043.4	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #16	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C1O	5105.1	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #17	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C1O	5094.0	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #18	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O[Si](C)(C)C	5103.4	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #19	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C1O	5156.3	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O	5052.0	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #20	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	5158.0	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #21	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	5147.0	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #22	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	5169.1	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #23	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	5138.5	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #24	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	5099.8	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #25	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	5120.2	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #26	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5157.7	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #27	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5180.8	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #28	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5171.5	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #29	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O)(CO)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	5103.7	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C1O	5105.8	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #30	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(CO)(O[Si](C)(C)C)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	5098.3	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #31	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C1O	5046.9	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #32	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)(CO)C2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	5109.2	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #33	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)(CO)C4O)C=C3O2)C=C1O	5060.7	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #34	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)(CO)C4O)C=C3O2)=CC=C1O	5035.0	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #35	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(CO)(O[Si](C)(C)C)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	5101.3	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #36	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O	5043.1	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #37	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)(CO)C2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	5108.5	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #38	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)(CO)C4O)C=C3O2)C=C1O	5070.7	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #39	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)(CO)C4O)C=C3O2)=CC=C1O	5042.7	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C1O	5057.2	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #40	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)OC(CO)C(O)C2O)C1O	5103.9	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #41	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	5117.6	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #42	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(CO)(O[Si](C)(C)C)C4O)C=C3O2)C=C1O	5067.8	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #43	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(CO)(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O	5047.3	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #44	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)OC(CO)C(O)C2O)C1O	5013.7	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #45	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)OC(CO)C(O)C2O)C1O	4988.9	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #46	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)OC(CO)C(O)C2O)C1O[Si](C)(C)C	5080.3	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #47	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO)C4O[Si](C)(C)C)C=C3O2)C=C1O	5074.5	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #48	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	5051.7	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #49	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO)C4O)C=C3O2)C=C1O[Si](C)(C)C	5061.6	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C1O	5115.9	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #50	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(O)(CO)C4O)C=C3O2)=CC=C1O	5078.8	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #51	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(CO)(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O	5091.0	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #52	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C1O	5035.8	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #53	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)(CO)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	5093.1	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #54	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)(CO)C4O)C=C3O2)C=C1O[Si](C)(C)C	5100.7	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #55	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(CO)(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O	5100.6	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #56	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O	5038.0	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #57	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)(CO)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	5097.2	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #58	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)(CO)C4O)C=C3O2)C=C1O[Si](C)(C)C	5104.7	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #59	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)OC(CO)C(O)C2O)C1O	5088.6	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C1O	5105.0	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #60	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(CO)(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	5106.0	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #61	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(CO)(O[Si](C)(C)C)C4O)C=C3O2)C=C1O[Si](C)(C)C	5111.1	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #62	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)OC4=C3)OC(CO)C(O)C2O)C1O	5044.6	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #63	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)OC(CO)C(O)C2O)C1O[Si](C)(C)C	5059.5	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #64	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	5117.6	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #65	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(O)(CO)C4O)C=C3O2)C=C1O	5100.2	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #66	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(CO)(O[Si](C)(C)C)C4O)C=C3O2)C=C1O	5108.8	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #67	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C1O	5054.8	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #68	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)(CO)C4O[Si](C)(C)C)C=C3O2)C=C1O	5113.3	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #69	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(CO)(O[Si](C)(C)C)C4O)C=C3O2)C=C1O	5118.0	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O[Si](C)(C)C	5119.4	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #70	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O	5057.2	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #71	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)(CO)C4O[Si](C)(C)C)C=C3O2)C=C1O	5116.3	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #72	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)OC(CO)C(O)C2O)C1O	5100.3	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #73	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(CO)(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O	5118.6	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #74	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)OC(CO)C(O)C2O)C1O[Si](C)(C)C	5074.7	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #75	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C1O	5147.3	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #76	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O	5152.6	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #77	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)OC(CO)C(O)C2O)C1O[Si](C)(C)C	5155.7	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #78	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	5145.8	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #79	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C1O[Si](C)(C)C	5143.4	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O	5105.5	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #80	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C1OC1OCC(CO)(O[Si](C)(C)C)C1O[Si](C)(C)C	5148.6	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #81	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	5080.0	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #82	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C1O[Si](C)(C)C	5124.2	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #83	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O[Si](C)(C)C	5125.1	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #84	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C1O[Si](C)(C)C	5147.7	Semi standard non polar	33892256
Graveobioside A,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C1O	5113.0	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O	4943.1	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C1O	4922.4	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #100	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C1O[Si](C)(C)C	4906.6	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #101	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)(CO)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4980.7	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #102	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O	4932.4	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #103	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(CO)(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	4955.7	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #104	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(CO)(O[Si](C)(C)C)C4O)C=C3O2)C=C1O[Si](C)(C)C	4981.1	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #105	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O	4923.0	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #106	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O[Si](C)(C)C	4899.9	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #107	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)(CO)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4978.7	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #108	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)OC4=C3)OC(CO)C(O)C2O)C1O	4969.8	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #109	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)OC(CO)C(O)C2O)C1O[Si](C)(C)C	4951.9	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O[Si](C)(C)C	4929.4	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #110	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(CO)(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	5008.2	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #111	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)OC4=C3)OC(CO)C(O)C2O)C1O[Si](C)(C)C	4939.7	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #112	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(CO)(O[Si](C)(C)C)C4O)C=C3O2)C=C1O	4970.2	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #113	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	4906.9	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #114	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(O)(CO)C4O[Si](C)(C)C)C=C3O2)C=C1O	4958.7	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #115	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C1O	4954.1	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #116	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(CO)(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O	4975.3	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #117	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C1O[Si](C)(C)C	4926.6	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #118	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O	4950.6	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #119	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(CO)(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O	4972.0	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C1O	4988.3	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #120	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O[Si](C)(C)C	4920.0	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #121	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)OC(CO)C(O)C2O)C1O[Si](C)(C)C	4966.2	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #122	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	4996.1	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #123	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C1O[Si](C)(C)C	5014.6	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #124	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O[Si](C)(C)C	5008.1	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #125	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O[Si](C)(C)C	5000.3	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #126	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O[Si](C)(C)C	4959.4	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	4997.0	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	4977.5	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	5003.4	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #16	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	4953.3	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #17	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	4922.1	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #18	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	4947.6	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #19	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4972.7	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C1O	4946.9	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #20	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4997.3	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #21	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4994.6	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #22	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C1O	4987.6	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #23	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C1O	4935.6	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #24	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C1O	4996.2	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #25	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C1O	4984.8	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #26	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O[Si](C)(C)C	5000.9	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #27	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC3=C2)C(OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C1O	4974.1	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #28	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	4995.5	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #29	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	4983.5	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C1O	4898.6	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #30	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	5003.5	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #31	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	4946.3	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #32	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	4932.8	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #33	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	4950.0	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #34	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4977.0	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #35	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5000.6	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #36	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4997.9	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #37	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC3=C2)C(OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C1O	4956.5	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #38	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	4975.8	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #39	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	4966.2	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C1O	4947.6	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #40	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	4986.2	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #41	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	4928.7	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #42	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	4912.0	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #43	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	4930.0	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #44	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4960.5	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #45	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4983.1	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #46	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4974.2	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #47	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	5041.6	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #48	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	5024.8	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #49	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	5058.4	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C1O	4948.5	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #50	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5027.2	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #51	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5058.4	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #52	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5058.9	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #53	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4989.4	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #54	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5027.9	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #55	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4993.3	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #56	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5050.7	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #57	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(CO)(O[Si](C)(C)C)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4960.1	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #58	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	4894.4	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #59	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O)(CO)C2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4950.9	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O[Si](C)(C)C	4956.1	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #60	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(O)(CO)C4O)C=C3O2)C=C1O	4923.7	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #61	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(O)(CO)C4O)C=C3O2)=CC=C1O	4895.0	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #62	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C1O	4958.2	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #63	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4975.3	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #64	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(CO)(O[Si](C)(C)C)C4O)C=C3O2)C=C1O	4938.9	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #65	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(CO)(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O	4914.7	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #66	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C1O	4885.7	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #67	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C1O	4858.6	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #68	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C1O[Si](C)(C)C	4920.5	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #69	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)(CO)C4O[Si](C)(C)C)C=C3O2)C=C1O	4929.0	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C1O	4923.0	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #70	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)(CO)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	4903.5	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #71	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)(CO)C4O)C=C3O2)C=C1O[Si](C)(C)C	4923.9	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #72	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O	4949.5	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #73	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	4970.0	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #74	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(CO)(O[Si](C)(C)C)C4O)C=C3O2)C=C1O	4937.4	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #75	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(CO)(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O	4914.2	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #76	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O	4889.6	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #77	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O	4861.9	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #78	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O[Si](C)(C)C	4912.8	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #79	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)(CO)C4O[Si](C)(C)C)C=C3O2)C=C1O	4929.8	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C1O	4875.2	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #80	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)(CO)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	4905.4	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #81	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)(CO)C4O)C=C3O2)C=C1O[Si](C)(C)C	4928.8	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #82	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)OC(CO)C(O)C2O)C1O	4913.6	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #83	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)OC(CO)C(O)C2O)C1O	4895.8	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #84	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)OC(CO)C(O)C2O)C1O[Si](C)(C)C	4982.5	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #85	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(CO)(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O	4947.5	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #86	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(CO)(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	4926.5	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #87	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(CO)(O[Si](C)(C)C)C4O)C=C3O2)C=C1O[Si](C)(C)C	4941.7	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #88	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)OC4=C3)OC(CO)C(O)C2O)C1O	4880.7	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #89	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)OC(CO)C(O)C2O)C1O[Si](C)(C)C	4883.3	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C1O	4923.0	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #90	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)OC(CO)C(O)C2O)C1O[Si](C)(C)C	4863.3	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #91	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4938.3	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #92	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(CO)(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O	4952.9	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #93	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	4885.0	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #94	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(O)(CO)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	4939.7	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #95	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(O)(CO)C4O)C=C3O2)C=C1O[Si](C)(C)C	4975.5	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #96	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C1O	4935.6	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #97	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(CO)(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	4957.5	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #98	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(CO)(O[Si](C)(C)C)C4O)C=C3O2)C=C1O[Si](C)(C)C	4983.9	Semi standard non polar	33892256
Graveobioside A,4TMS,isomer #99	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C1O	4921.6	Semi standard non polar	33892256
Graveobioside A,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O	5576.2	Semi standard non polar	33892256
Graveobioside A,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2OC2OCC(O)(CO)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	5547.4	Semi standard non polar	33892256
Graveobioside A,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO)C4O)C=C3O2)=CC=C1O	5551.8	Semi standard non polar	33892256
Graveobioside A,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO)C4O)C=C3O2)C=C1O	5577.0	Semi standard non polar	33892256
Graveobioside A,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1(CO)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)OC(CO)C(O)C2O)C1O	5626.7	Semi standard non polar	33892256
Graveobioside A,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)OC(CO)C(O)C2O)C1O	5569.5	Semi standard non polar	33892256
Graveobioside A,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)OC(CO)C(O)C2O)OCC1(O)CO	5624.2	Semi standard non polar	33892256
Graveobioside A,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C1OC1OCC(O)(CO)C1O	5618.4	Semi standard non polar	33892256
Graveobioside A,1TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C1O	5609.1	Semi standard non polar	33892256
Graveobioside A,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O	5620.6	Semi standard non polar	33892256
Graveobioside A,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OCC(O)(CO)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	5628.3	Semi standard non polar	33892256
Graveobioside A,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	5630.4	Semi standard non polar	33892256
Graveobioside A,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)OC(CO)C(O)C2O)C1O	5591.0	Semi standard non polar	33892256
Graveobioside A,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2OC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	5633.5	Semi standard non polar	33892256
Graveobioside A,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO)C4O)C=C3O2)C=C1O	5623.1	Semi standard non polar	33892256
Graveobioside A,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO)C4O)C=C3O2)=CC=C1O	5590.3	Semi standard non polar	33892256
Graveobioside A,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OCC(O)(CO)C4O)C=C3O2)=CC=C1O	5612.9	Semi standard non polar	33892256
Graveobioside A,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OCC(O)(CO)C4O)C=C3O2)=CC=C1O	5628.0	Semi standard non polar	33892256
Graveobioside A,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(CO)(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC=C1O	5632.5	Semi standard non polar	33892256
Graveobioside A,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C5)OC4=C3)OC(CO)C(O)C2O)C1O	5589.7	Semi standard non polar	33892256
Graveobioside A,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O	5645.9	Semi standard non polar	33892256
Graveobioside A,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5624.0	Semi standard non polar	33892256
Graveobioside A,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO)C4O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	5617.2	Semi standard non polar	33892256
Graveobioside A,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OCC(O)(CO)C4O)C=C3O2)C=C1O	5645.6	Semi standard non polar	33892256
Graveobioside A,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OCC(O)(CO)C4O)C=C3O2)C=C1O	5660.2	Semi standard non polar	33892256
Graveobioside A,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(CO)(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1O	5661.9	Semi standard non polar	33892256
Graveobioside A,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C5)OC4=C3)OC(CO)C(O)C2O)C1O	5619.3	Semi standard non polar	33892256
Graveobioside A,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	5655.9	Semi standard non polar	33892256
Graveobioside A,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OCC1(O[Si](C)(C)C(C)(C)C)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)OC(CO)C(O)C2O)C1O	5658.9	Semi standard non polar	33892256
Graveobioside A,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C1O	5663.6	Semi standard non polar	33892256
Graveobioside A,2TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C1OC1OCC(CO)(O[Si](C)(C)C(C)(C)C)C1O	5671.6	Semi standard non polar	33892256
Graveobioside A,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O	5615.0	Semi standard non polar	33892256
Graveobioside A,2TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1C(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)OC(CO)C(O)C2O)OCC1(CO)O[Si](C)(C)C(C)(C)C	5685.8	Semi standard non polar	33892256
Graveobioside A,2TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C1O	5611.5	Semi standard non polar	33892256
Graveobioside A,2TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C1O	5621.0	Semi standard non polar	33892256
Graveobioside A,2TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)OC(CO)C(O)C2O)C1O[Si](C)(C)C(C)(C)C	5642.5	Semi standard non polar	33892256
Graveobioside A,2TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C1O	5663.2	Semi standard non polar	33892256
Graveobioside A,2TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C1OC1OCC(O)(CO)C1O[Si](C)(C)C(C)(C)C	5671.5	Semi standard non polar	33892256
Graveobioside A,2TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C1O[Si](C)(C)C(C)(C)C	5667.0	Semi standard non polar	33892256
Graveobioside A,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	5658.5	Semi standard non polar	33892256
Graveobioside A,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	5620.5	Semi standard non polar	33892256
Graveobioside A,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	5671.1	Semi standard non polar	33892256
Graveobioside A,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	5662.1	Semi standard non polar	33892256
Graveobioside A,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	5667.2	Semi standard non polar	33892256
Graveobioside A,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC2OCC(O)(CO)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	5618.5	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 - Graveobioside A GC-MS (Non-derivatized) - 70eV, Positive	splash10-01vk-7330390000-a26c16b82ed4f1888414	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Graveobioside A GC-MS (1 TMS) - 70eV, Positive	splash10-00dr-9201006000-f62a19a337dfcf2a5253	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Graveobioside A GC-MS ("Graveobioside A,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Graveobioside A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Graveobioside A GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Graveobioside A GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Graveobioside A GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Graveobioside A GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Graveobioside A GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Graveobioside A GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Graveobioside A GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Graveobioside A GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Graveobioside A GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Graveobioside A GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Graveobioside A GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Graveobioside A GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Graveobioside A GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Graveobioside A GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Graveobioside A GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Graveobioside A GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Graveobioside A GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Graveobioside A GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Graveobioside A GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Graveobioside A GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Graveobioside A GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Graveobioside A 10V, Positive-QTOF	splash10-0019-0290740000-e5d3f86e3099a1c66770	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Graveobioside A 20V, Positive-QTOF	splash10-000i-0190200000-349527b6f9ab2303e492	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Graveobioside A 40V, Positive-QTOF	splash10-00kr-1390100000-88bc1fb08e404748397c	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Graveobioside A 10V, Negative-QTOF	splash10-004s-0461690000-f112aeca6f01f38df8f1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Graveobioside A 20V, Negative-QTOF	splash10-00ks-0891520000-7e58f98d456bbe20183c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Graveobioside A 40V, Negative-QTOF	splash10-000i-3890000000-bd3a541b52ba4f939b43	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Graveobioside A 10V, Negative-QTOF	splash10-004i-0000190000-f36f9dc9b18110872527	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Graveobioside A 20V, Negative-QTOF	splash10-004j-0050790000-5eaada40a79f31817c9c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Graveobioside A 40V, Negative-QTOF	splash10-000i-0090010000-ba5b01baf4bc59961259	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Graveobioside A 10V, Positive-QTOF	splash10-0019-0090040000-a99040a7cf56fb7df7fa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Graveobioside A 20V, Positive-QTOF	splash10-000k-0090910000-f676df14b7e64a26d265	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Graveobioside A 40V, Positive-QTOF	splash10-000i-0090000000-ad6070afb384abda8f3b	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017829

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14281859

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1868531

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.. .

Enzymes

Enzyme Details

1. Catechol O-methyltransferase

General function:: Involved in magnesium ion binding
Specific function:: Catalyzes the O-methylation, and thereby the inactivation, of catecholamine neurotransmitters and catechol hormones. Also shortens the biological half-lives of certain neuroactive drugs, like L-DOPA, alpha-methyl DOPA and isoproterenol.
Gene Name:: COMT
Uniprot ID:: P21964
Molecular weight:: 30036.77

Reactions

Graveobioside A → Graveobioside B	details

Showing metabocard for Graveobioside A (HMDB0038469)

MOL for HMDB0038469 (Graveobioside A)

3D MOL for HMDB0038469 (Graveobioside A)

3D SDF for HMDB0038469 (Graveobioside A)

3D-SDF for HMDB0038469 (Graveobioside A)

PDB for HMDB0038469 (Graveobioside A)

3D PDB for HMDB0038469 (Graveobioside A)

SMILES for HMDB0038469 (Graveobioside A)

INCHI for HMDB0038469 (Graveobioside A)

Structure for HMDB0038469 (Graveobioside A)

3D Structure for HMDB0038469 (Graveobioside A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions