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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:11:11 UTC

Update Date

2022-03-07 02:54:47 UTC

HMDB ID

HMDB0036120

Secondary Accession Numbers

HMDB36120

Metabolite Identification

Common Name

Alliumoside A

Description

Alliumoside A belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Alliumoside A is found, on average, in the highest concentration within garden onion (var.). Alliumoside A has also been detected, but not quantified in, several different foods, such as green onion, garden onions (Allium cepa), allia (Allium), red onion, and onion-family vegetables. This could make alliumoside a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Alliumoside A.

Structure

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


  Mrv0541 05061308532D          

 34 37  0  0  0  0            999 V2000
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    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
    7.1447    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
    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
    5.7158    0.0000    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
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   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
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12 11  2  0  0  0  0
 13  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15 10  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21  8  1  0  0  0  0
 21 19  2  0  0  0  0
 22 20  1  0  0  0  0
 23  7  1  0  0  0  0
 24  9  1  0  0  0  0
 25 10  1  0  0  0  0
 26 16  1  0  0  0  0
 27 17  2  0  0  0  0
 28 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30 20  1  0  0  0  0
 31  1  1  0  0  0  0
 31 12  1  0  0  0  0
 32 13  1  0  0  0  0
 32 21  1  0  0  0  0
 33 11  1  0  0  0  0
 33 22  1  0  0  0  0
 34 14  1  0  0  0  0
 34 22  1  0  0  0  0
M  END

HMDB0036120
     RDKit          3D
Alliumoside A
 56 59  0  0  0  0  0  0  0  0999 V2000
    0.1274   -3.2819    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8256   -2.2461    0.4065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663   -0.9300    0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9578   -0.6774    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4894    0.6094   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081    0.7394   -0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709   -0.3437   -0.4235 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -0.2808   -0.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7060   -1.4586   -0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0599   -1.4168   -0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7804   -2.6118   -0.8987 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7372   -0.2406   -1.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0055    0.9692   -1.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7215    2.1017   -1.2428 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6540    0.9074   -0.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8887    2.0442   -0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4244    3.1650   -0.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5237    1.9285   -0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8483    3.1514   -0.5561 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6012    1.6269   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7499    1.3994    0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2744    0.1035    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6175   -0.0047    0.5409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4681   -1.0315    0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4970   -1.1272   -0.2175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0057    0.1587   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9894    0.1680   -1.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3705   -0.2086   -2.6998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6499    0.6919    0.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3471    2.0727    0.9380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2367    0.0733    2.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8393    1.0473    3.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2058   -0.9875    2.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2427   -0.8014    3.0760 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6444   -3.2118   -0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9462   -3.0863    1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3078   -4.2710    0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6256   -1.5144   -0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1650   -2.3923   -0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7757   -2.6425   -1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7923   -0.2415   -1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4995    3.0354   -1.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2824    4.0360   -0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8891    2.6616   -0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4171    2.2292    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9727   -2.0152    0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1559    0.8030   -0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8533   -0.5275   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4281    1.1778   -1.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2921   -1.1799   -2.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7707    0.6722    0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0594    2.4949    1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1585   -0.3860    2.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2743    1.7354    2.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6365   -1.9988    2.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6626   -0.6877    3.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
  5 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 22  3  1  0
 33 24  1  0
 18  6  2  0
 15  8  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 24 46  1  0
 26 47  1  0
 27 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
M  END


  Mrv0541 05061308532D          

 34 37  0  0  0  0            999 V2000
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    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
    7.1447    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
    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
    5.7158    0.0000    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
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   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
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12 11  2  0  0  0  0
 13  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15 10  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21  8  1  0  0  0  0
 21 19  2  0  0  0  0
 22 20  1  0  0  0  0
 23  7  1  0  0  0  0
 24  9  1  0  0  0  0
 25 10  1  0  0  0  0
 26 16  1  0  0  0  0
 27 17  2  0  0  0  0
 28 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30 20  1  0  0  0  0
 31  1  1  0  0  0  0
 31 12  1  0  0  0  0
 32 13  1  0  0  0  0
 32 21  1  0  0  0  0
 33 11  1  0  0  0  0
 33 22  1  0  0  0  0
 34 14  1  0  0  0  0
 34 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036120

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O12/c1-31-12-4-8(21-19(29)17(27)15-10(25)5-9(24)6-13(15)32-21)2-3-11(12)33-22-20(30)18(28)16(26)14(7-23)34-22/h2-6,14,16,18,20,22-26,28-30H,7H2,1H3

> <INCHI_KEY>
VTDBDVABTGGRMO-UHFFFAOYSA-N

> <FORMULA>
C22H22O12

> <MOLECULAR_WEIGHT>
478.4029

> <EXACT_MASS>
478.111126168

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
46.03478400857257

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,7-trihydroxy-2-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
0.03412542666666665

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.75333865837703

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.443899152905846

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923549072026

> <JCHEM_POLAR_SURFACE_AREA>
195.59999999999997

> <JCHEM_REFRACTIVITY>
113.48889999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,7-trihydroxy-2-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036120
     RDKit          3D
Alliumoside A
 56 59  0  0  0  0  0  0  0  0999 V2000
    0.1274   -3.2819    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8256   -2.2461    0.4065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663   -0.9300    0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9578   -0.6774    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4894    0.6094   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081    0.7394   -0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709   -0.3437   -0.4235 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -0.2808   -0.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7060   -1.4586   -0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0599   -1.4168   -0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7804   -2.6118   -0.8987 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7372   -0.2406   -1.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0055    0.9692   -1.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7215    2.1017   -1.2428 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6540    0.9074   -0.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8887    2.0442   -0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4244    3.1650   -0.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5237    1.9285   -0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8483    3.1514   -0.5561 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6012    1.6269   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7499    1.3994    0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2744    0.1035    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6175   -0.0047    0.5409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4681   -1.0315    0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4970   -1.1272   -0.2175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0057    0.1587   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9894    0.1680   -1.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3705   -0.2086   -2.6998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6499    0.6919    0.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3471    2.0727    0.9380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2367    0.0733    2.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8393    1.0473    3.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2058   -0.9875    2.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2427   -0.8014    3.0760 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6444   -3.2118   -0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9462   -3.0863    1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3078   -4.2710    0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6256   -1.5144   -0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1650   -2.3923   -0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7757   -2.6425   -1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7923   -0.2415   -1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4995    3.0354   -1.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2824    4.0360   -0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8891    2.6616   -0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4171    2.2292    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9727   -2.0152    0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1559    0.8030   -0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8533   -0.5275   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4281    1.1778   -1.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2921   -1.1799   -2.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7707    0.6722    0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0594    2.4949    1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1585   -0.3860    2.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2743    1.7354    2.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6365   -1.9988    2.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6626   -0.6877    3.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
  5 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 22  3  1  0
 33 24  1  0
 18  6  2  0
 15  8  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 24 46  1  0
 26 47  1  0
 27 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      16.004   1.540   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      14.671  -0.770   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
CONECT    1   31                                                            
CONECT    2    3    8                                                       
CONECT    3    2   11                                                       
CONECT    4    8   12                                                       
CONECT    5    9   10                                                       
CONECT    6    9   13                                                       
CONECT    7   14   23                                                       
CONECT    8    2    4   21                                                  
CONECT    9    5    6   24                                                  
CONECT   10    5   15   25                                                  
CONECT   11    3   12   33                                                  
CONECT   12    4   11   31                                                  
CONECT   13    6   15   32                                                  
CONECT   14    7   16   34                                                  
CONECT   15   10   13   17                                                  
CONECT   16   14   18   26                                                  
CONECT   17   15   19   27                                                  
CONECT   18   16   20   28                                                  
CONECT   19   17   21   29                                                  
CONECT   20   18   22   30                                                  
CONECT   21    8   19   32                                                  
CONECT   22   20   33   34                                                  
CONECT   23    7                                                            
CONECT   24    9                                                            
CONECT   25   10                                                            
CONECT   26   16                                                            
CONECT   27   17                                                            
CONECT   28   18                                                            
CONECT   29   19                                                            
CONECT   30   20                                                            
CONECT   31    1   12                                                       
CONECT   32   13   21                                                       
CONECT   33   11   22                                                       
CONECT   34   14   22                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0036120
HETATM    1  C1  UNL     1       0.127  -3.282   0.325  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.826  -2.246   0.406  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.366  -0.930   0.245  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.958  -0.677   0.018  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.489   0.609  -0.152  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.908   0.739  -0.385  1.00  0.00           C  
HETATM    7  O2  UNL     1       3.671  -0.344  -0.424  1.00  0.00           O  
HETATM    8  C6  UNL     1       4.950  -0.281  -0.629  1.00  0.00           C  
HETATM    9  C7  UNL     1       5.706  -1.459  -0.660  1.00  0.00           C  
HETATM   10  C8  UNL     1       7.060  -1.417  -0.875  1.00  0.00           C  
HETATM   11  O3  UNL     1       7.780  -2.612  -0.899  1.00  0.00           O  
HETATM   12  C9  UNL     1       7.737  -0.241  -1.070  1.00  0.00           C  
HETATM   13  C10 UNL     1       7.005   0.969  -1.046  1.00  0.00           C  
HETATM   14  O4  UNL     1       7.722   2.102  -1.243  1.00  0.00           O  
HETATM   15  C11 UNL     1       5.654   0.907  -0.829  1.00  0.00           C  
HETATM   16  C12 UNL     1       4.889   2.044  -0.794  1.00  0.00           C  
HETATM   17  O5  UNL     1       5.424   3.165  -0.962  1.00  0.00           O  
HETATM   18  C13 UNL     1       3.524   1.928  -0.571  1.00  0.00           C  
HETATM   19  O6  UNL     1       2.848   3.151  -0.556  1.00  0.00           O  
HETATM   20  C14 UNL     1       0.601   1.627  -0.079  1.00  0.00           C  
HETATM   21  C15 UNL     1      -0.750   1.399   0.150  1.00  0.00           C  
HETATM   22  C16 UNL     1      -1.274   0.104   0.320  1.00  0.00           C  
HETATM   23  O7  UNL     1      -2.618  -0.005   0.541  1.00  0.00           O  
HETATM   24  C17 UNL     1      -3.468  -1.031   0.742  1.00  0.00           C  
HETATM   25  O8  UNL     1      -4.497  -1.127  -0.217  1.00  0.00           O  
HETATM   26  C18 UNL     1      -5.006   0.159  -0.354  1.00  0.00           C  
HETATM   27  C19 UNL     1      -5.989   0.168  -1.505  1.00  0.00           C  
HETATM   28  O9  UNL     1      -5.371  -0.209  -2.700  1.00  0.00           O  
HETATM   29  C20 UNL     1      -5.650   0.692   0.871  1.00  0.00           C  
HETATM   30  O10 UNL     1      -5.347   2.073   0.938  1.00  0.00           O  
HETATM   31  C21 UNL     1      -5.237   0.073   2.150  1.00  0.00           C  
HETATM   32  O11 UNL     1      -4.839   1.047   3.096  1.00  0.00           O  
HETATM   33  C22 UNL     1      -4.206  -0.988   2.074  1.00  0.00           C  
HETATM   34  O12 UNL     1      -3.243  -0.801   3.076  1.00  0.00           O  
HETATM   35  H1  UNL     1       0.644  -3.212  -0.674  1.00  0.00           H  
HETATM   36  H2  UNL     1       0.946  -3.086   1.077  1.00  0.00           H  
HETATM   37  H3  UNL     1      -0.308  -4.271   0.481  1.00  0.00           H  
HETATM   38  H4  UNL     1       1.626  -1.514  -0.032  1.00  0.00           H  
HETATM   39  H5  UNL     1       5.165  -2.392  -0.505  1.00  0.00           H  
HETATM   40  H6  UNL     1       8.776  -2.643  -1.053  1.00  0.00           H  
HETATM   41  H7  UNL     1       8.792  -0.241  -1.235  1.00  0.00           H  
HETATM   42  H8  UNL     1       7.500   3.035  -1.278  1.00  0.00           H  
HETATM   43  H9  UNL     1       3.282   4.036  -0.692  1.00  0.00           H  
HETATM   44  H10 UNL     1       0.889   2.662  -0.194  1.00  0.00           H  
HETATM   45  H11 UNL     1      -1.417   2.229   0.201  1.00  0.00           H  
HETATM   46  H12 UNL     1      -2.973  -2.015   0.717  1.00  0.00           H  
HETATM   47  H13 UNL     1      -4.156   0.803  -0.661  1.00  0.00           H  
HETATM   48  H14 UNL     1      -6.853  -0.528  -1.300  1.00  0.00           H  
HETATM   49  H15 UNL     1      -6.428   1.178  -1.604  1.00  0.00           H  
HETATM   50  H16 UNL     1      -5.292  -1.180  -2.790  1.00  0.00           H  
HETATM   51  H17 UNL     1      -6.771   0.672   0.726  1.00  0.00           H  
HETATM   52  H18 UNL     1      -6.059   2.495   1.486  1.00  0.00           H  
HETATM   53  H19 UNL     1      -6.159  -0.386   2.616  1.00  0.00           H  
HETATM   54  H20 UNL     1      -4.274   1.735   2.698  1.00  0.00           H  
HETATM   55  H21 UNL     1      -4.636  -1.999   2.226  1.00  0.00           H  
HETATM   56  H22 UNL     1      -3.663  -0.688   3.966  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3
CONECT    3    4    4   22
CONECT    4    5   38
CONECT    5    6   20   20
CONECT    6    7   18   18
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   39
CONECT   10   11   12   12
CONECT   11   40
CONECT   12   13   41
CONECT   13   14   15   15
CONECT   14   42
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   43
CONECT   20   21   44
CONECT   21   22   22   45
CONECT   22   23
CONECT   23   24
CONECT   24   25   33   46
CONECT   25   26
CONECT   26   27   29   47
CONECT   27   28   48   49
CONECT   28   50
CONECT   29   30   31   51
CONECT   30   52
CONECT   31   32   33   53
CONECT   32   54
CONECT   33   34   55
CONECT   34   56
END

HMDB0036120
     RDKit          3D
Alliumoside A
 56 59  0  0  0  0  0  0  0  0999 V2000
    0.1274   -3.2819    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8256   -2.2461    0.4065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663   -0.9300    0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9578   -0.6774    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4894    0.6094   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081    0.7394   -0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709   -0.3437   -0.4235 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -0.2808   -0.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7060   -1.4586   -0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0599   -1.4168   -0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7804   -2.6118   -0.8987 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7372   -0.2406   -1.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0055    0.9692   -1.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7215    2.1017   -1.2428 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6540    0.9074   -0.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8887    2.0442   -0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4244    3.1650   -0.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5237    1.9285   -0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8483    3.1514   -0.5561 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6012    1.6269   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7499    1.3994    0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2744    0.1035    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6175   -0.0047    0.5409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4681   -1.0315    0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4970   -1.1272   -0.2175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0057    0.1587   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9894    0.1680   -1.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3705   -0.2086   -2.6998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6499    0.6919    0.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3471    2.0727    0.9380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2367    0.0733    2.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8393    1.0473    3.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2058   -0.9875    2.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2427   -0.8014    3.0760 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6444   -3.2118   -0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9462   -3.0863    1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3078   -4.2710    0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6256   -1.5144   -0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1650   -2.3923   -0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7757   -2.6425   -1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7923   -0.2415   -1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4995    3.0354   -1.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2824    4.0360   -0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8891    2.6616   -0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4171    2.2292    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9727   -2.0152    0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1559    0.8030   -0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8533   -0.5275   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4281    1.1778   -1.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2921   -1.1799   -2.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7707    0.6722    0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0594    2.4949    1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1585   -0.3860    2.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2743    1.7354    2.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6365   -1.9988    2.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6626   -0.6877    3.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
  5 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 22  3  1  0
 33 24  1  0
 18  6  2  0
 15  8  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 24 46  1  0
 26 47  1  0
 27 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Isorhamnetin 4'-glucoside	HMDB

Chemical Formula

C₂₂H₂₂O₁₂

Average Molecular Weight

478.4029

Monoisotopic Molecular Weight

478.111126168

IUPAC Name

3,5,7-trihydroxy-2-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one

Traditional Name

3,5,7-trihydroxy-2-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one

CAS Registry Number

58902-89-9

SMILES

COC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1

InChI Identifier

InChI=1S/C22H22O12/c1-31-12-4-8(21-19(29)17(27)15-10(25)5-9(24)6-13(15)32-21)2-3-11(12)33-22-20(30)18(28)16(26)14(7-23)34-22/h2-6,14,16,18,20,22-26,28-30H,7H2,1H3

InChI Key

VTDBDVABTGGRMO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glycosides

Alternative Parents

Substituents

Flavonoid o-glycoside
Flavonoid-4p-o-glycoside
3-hydroxyflavone
3p-methoxyflavonoid-skeleton
Hydroxyflavonoid
3-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
7-hydroxyflavonoid
Phenolic glycoside
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
1-benzopyran
Benzopyran
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Benzenoid
Pyran
Monocyclic benzene moiety
Monosaccharide
Oxane
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Oxacycle
Acetal
Organoheterocyclic compound
Polyol
Ether
Hydrocarbon derivative
Alcohol
Primary alcohol
Organic oxygen compound
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0036120)
Cytoplasm (HMDB: HMDB0036120)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036120)

Source

Exogenous

Food

Food (HMDB: HMDB0036120)

Vegetable

Onion-family vegetable

Allium (FooDB: FOOD00005)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Herb and spice

Herb

Welsh onion (FooDB: FOOD00241)

Endogenous

Plant

Plant (HMDB: HMDB0036120)

Not Available

Nutrient (HMDB: HMDB0036120)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	262 - 266 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.9 g/L	ALOGPS
logP	0.5	ALOGPS
logP	0.034	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	6.44	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	195.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	113.49 m³·mol⁻¹	ChemAxon
Polarizability	46.03 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	208.438	30932474
DeepCCS	[M-H]-	206.042	30932474
DeepCCS	[M-2H]-	239.093	30932474
DeepCCS	[M+Na]+	214.764	30932474
AllCCS	[M+H]+	209.2	32859911
AllCCS	[M+H-H2O]+	207.0	32859911
AllCCS	[M+NH4]+	211.2	32859911
AllCCS	[M+Na]+	211.8	32859911
AllCCS	[M-H]-	206.1	32859911
AllCCS	[M+Na-2H]-	206.8	32859911
AllCCS	[M+HCOO]-	207.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Alliumoside A	COC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1	5512.4	Standard polar	33892256
Alliumoside A	COC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1	4357.9	Standard non polar	33892256
Alliumoside A	COC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1	4585.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Alliumoside A,1TMS,isomer #1	COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4494.2	Semi standard non polar	33892256
Alliumoside A,1TMS,isomer #2	COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4497.9	Semi standard non polar	33892256
Alliumoside A,1TMS,isomer #3	COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4498.8	Semi standard non polar	33892256
Alliumoside A,1TMS,isomer #4	COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4504.2	Semi standard non polar	33892256
Alliumoside A,1TMS,isomer #5	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	4414.6	Semi standard non polar	33892256
Alliumoside A,1TMS,isomer #6	COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	4496.3	Semi standard non polar	33892256
Alliumoside A,1TMS,isomer #7	COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	4552.1	Semi standard non polar	33892256
Alliumoside A,2TMS,isomer #1	COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4378.7	Semi standard non polar	33892256
Alliumoside A,2TMS,isomer #10	COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4350.9	Semi standard non polar	33892256
Alliumoside A,2TMS,isomer #11	COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4356.1	Semi standard non polar	33892256
Alliumoside A,2TMS,isomer #12	COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4347.6	Semi standard non polar	33892256
Alliumoside A,2TMS,isomer #13	COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4306.6	Semi standard non polar	33892256
Alliumoside A,2TMS,isomer #14	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4279.3	Semi standard non polar	33892256
Alliumoside A,2TMS,isomer #15	COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4377.4	Semi standard non polar	33892256
Alliumoside A,2TMS,isomer #16	COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4380.1	Semi standard non polar	33892256
Alliumoside A,2TMS,isomer #17	COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4341.4	Semi standard non polar	33892256
Alliumoside A,2TMS,isomer #18	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4311.9	Semi standard non polar	33892256
Alliumoside A,2TMS,isomer #19	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	4332.8	Semi standard non polar	33892256
Alliumoside A,2TMS,isomer #2	COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4342.5	Semi standard non polar	33892256
Alliumoside A,2TMS,isomer #20	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	4300.5	Semi standard non polar	33892256
Alliumoside A,2TMS,isomer #21	COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	4357.7	Semi standard non polar	33892256
Alliumoside A,2TMS,isomer #3	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4302.3	Semi standard non polar	33892256
Alliumoside A,2TMS,isomer #4	COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4352.1	Semi standard non polar	33892256
Alliumoside A,2TMS,isomer #5	COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4344.9	Semi standard non polar	33892256
Alliumoside A,2TMS,isomer #6	COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4365.8	Semi standard non polar	33892256
Alliumoside A,2TMS,isomer #7	COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4370.6	Semi standard non polar	33892256
Alliumoside A,2TMS,isomer #8	COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4330.1	Semi standard non polar	33892256
Alliumoside A,2TMS,isomer #9	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4301.8	Semi standard non polar	33892256
Alliumoside A,3TMS,isomer #1	COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4192.4	Semi standard non polar	33892256
Alliumoside A,3TMS,isomer #10	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4201.3	Semi standard non polar	33892256
Alliumoside A,3TMS,isomer #11	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4174.8	Semi standard non polar	33892256
Alliumoside A,3TMS,isomer #12	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4209.7	Semi standard non polar	33892256
Alliumoside A,3TMS,isomer #13	COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4262.3	Semi standard non polar	33892256
Alliumoside A,3TMS,isomer #14	COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4281.0	Semi standard non polar	33892256
Alliumoside A,3TMS,isomer #15	COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4274.8	Semi standard non polar	33892256
Alliumoside A,3TMS,isomer #16	COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4202.1	Semi standard non polar	33892256
Alliumoside A,3TMS,isomer #17	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4192.2	Semi standard non polar	33892256
Alliumoside A,3TMS,isomer #18	COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4240.2	Semi standard non polar	33892256
Alliumoside A,3TMS,isomer #19	COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4250.1	Semi standard non polar	33892256
Alliumoside A,3TMS,isomer #2	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4195.9	Semi standard non polar	33892256
Alliumoside A,3TMS,isomer #20	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4162.9	Semi standard non polar	33892256
Alliumoside A,3TMS,isomer #21	COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4198.1	Semi standard non polar	33892256
Alliumoside A,3TMS,isomer #22	COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4204.3	Semi standard non polar	33892256
Alliumoside A,3TMS,isomer #23	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4185.8	Semi standard non polar	33892256
Alliumoside A,3TMS,isomer #24	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4197.6	Semi standard non polar	33892256
Alliumoside A,3TMS,isomer #25	COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4300.7	Semi standard non polar	33892256
Alliumoside A,3TMS,isomer #26	COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4178.9	Semi standard non polar	33892256
Alliumoside A,3TMS,isomer #27	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4145.6	Semi standard non polar	33892256
Alliumoside A,3TMS,isomer #28	COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4277.5	Semi standard non polar	33892256
Alliumoside A,3TMS,isomer #29	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4119.7	Semi standard non polar	33892256
Alliumoside A,3TMS,isomer #3	COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4263.8	Semi standard non polar	33892256
Alliumoside A,3TMS,isomer #30	COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4226.1	Semi standard non polar	33892256
Alliumoside A,3TMS,isomer #31	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4204.7	Semi standard non polar	33892256
Alliumoside A,3TMS,isomer #32	COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4202.4	Semi standard non polar	33892256
Alliumoside A,3TMS,isomer #33	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4201.9	Semi standard non polar	33892256
Alliumoside A,3TMS,isomer #34	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4170.0	Semi standard non polar	33892256
Alliumoside A,3TMS,isomer #35	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	4175.2	Semi standard non polar	33892256
Alliumoside A,3TMS,isomer #4	COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4220.2	Semi standard non polar	33892256
Alliumoside A,3TMS,isomer #5	COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4274.8	Semi standard non polar	33892256
Alliumoside A,3TMS,isomer #6	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4160.5	Semi standard non polar	33892256
Alliumoside A,3TMS,isomer #7	COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4216.5	Semi standard non polar	33892256
Alliumoside A,3TMS,isomer #8	COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4174.4	Semi standard non polar	33892256
Alliumoside A,3TMS,isomer #9	COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4227.0	Semi standard non polar	33892256
Alliumoside A,4TMS,isomer #1	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4056.4	Semi standard non polar	33892256
Alliumoside A,4TMS,isomer #10	COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4172.3	Semi standard non polar	33892256
Alliumoside A,4TMS,isomer #11	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4089.3	Semi standard non polar	33892256
Alliumoside A,4TMS,isomer #12	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4041.2	Semi standard non polar	33892256
Alliumoside A,4TMS,isomer #13	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4105.1	Semi standard non polar	33892256
Alliumoside A,4TMS,isomer #14	COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4128.1	Semi standard non polar	33892256
Alliumoside A,4TMS,isomer #15	COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4166.6	Semi standard non polar	33892256
Alliumoside A,4TMS,isomer #16	COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4141.2	Semi standard non polar	33892256
Alliumoside A,4TMS,isomer #17	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4145.8	Semi standard non polar	33892256
Alliumoside A,4TMS,isomer #18	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4190.3	Semi standard non polar	33892256
Alliumoside A,4TMS,isomer #19	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4156.9	Semi standard non polar	33892256
Alliumoside A,4TMS,isomer #2	COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4118.5	Semi standard non polar	33892256
Alliumoside A,4TMS,isomer #20	COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4250.0	Semi standard non polar	33892256
Alliumoside A,4TMS,isomer #21	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4085.1	Semi standard non polar	33892256
Alliumoside A,4TMS,isomer #22	COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4093.6	Semi standard non polar	33892256
Alliumoside A,4TMS,isomer #23	COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4106.8	Semi standard non polar	33892256
Alliumoside A,4TMS,isomer #24	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4100.3	Semi standard non polar	33892256
Alliumoside A,4TMS,isomer #25	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4117.4	Semi standard non polar	33892256
Alliumoside A,4TMS,isomer #26	COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4183.1	Semi standard non polar	33892256
Alliumoside A,4TMS,isomer #27	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4069.2	Semi standard non polar	33892256
Alliumoside A,4TMS,isomer #28	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4087.8	Semi standard non polar	33892256
Alliumoside A,4TMS,isomer #29	COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4147.4	Semi standard non polar	33892256
Alliumoside A,4TMS,isomer #3	COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4097.6	Semi standard non polar	33892256
Alliumoside A,4TMS,isomer #30	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4145.9	Semi standard non polar	33892256
Alliumoside A,4TMS,isomer #31	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4070.1	Semi standard non polar	33892256
Alliumoside A,4TMS,isomer #32	COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4109.4	Semi standard non polar	33892256
Alliumoside A,4TMS,isomer #33	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4117.0	Semi standard non polar	33892256
Alliumoside A,4TMS,isomer #34	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4084.0	Semi standard non polar	33892256
Alliumoside A,4TMS,isomer #35	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4081.6	Semi standard non polar	33892256
Alliumoside A,4TMS,isomer #4	COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4129.1	Semi standard non polar	33892256
Alliumoside A,4TMS,isomer #5	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4122.6	Semi standard non polar	33892256
Alliumoside A,4TMS,isomer #6	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4074.6	Semi standard non polar	33892256
Alliumoside A,4TMS,isomer #7	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4135.8	Semi standard non polar	33892256
Alliumoside A,4TMS,isomer #8	COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4158.9	Semi standard non polar	33892256
Alliumoside A,4TMS,isomer #9	COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4191.7	Semi standard non polar	33892256
Alliumoside A,5TMS,isomer #1	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4033.7	Semi standard non polar	33892256
Alliumoside A,5TMS,isomer #10	COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4160.4	Semi standard non polar	33892256
Alliumoside A,5TMS,isomer #11	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4043.0	Semi standard non polar	33892256
Alliumoside A,5TMS,isomer #12	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4076.8	Semi standard non polar	33892256
Alliumoside A,5TMS,isomer #13	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4054.3	Semi standard non polar	33892256
Alliumoside A,5TMS,isomer #14	COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4136.9	Semi standard non polar	33892256
Alliumoside A,5TMS,isomer #15	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4160.5	Semi standard non polar	33892256
Alliumoside A,5TMS,isomer #16	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4025.4	Semi standard non polar	33892256
Alliumoside A,5TMS,isomer #17	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4045.2	Semi standard non polar	33892256
Alliumoside A,5TMS,isomer #18	COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4072.7	Semi standard non polar	33892256
Alliumoside A,5TMS,isomer #19	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4086.8	Semi standard non polar	33892256
Alliumoside A,5TMS,isomer #2	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4033.2	Semi standard non polar	33892256
Alliumoside A,5TMS,isomer #20	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4054.6	Semi standard non polar	33892256
Alliumoside A,5TMS,isomer #21	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4033.2	Semi standard non polar	33892256
Alliumoside A,5TMS,isomer #3	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4041.0	Semi standard non polar	33892256
Alliumoside A,5TMS,isomer #4	COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4061.6	Semi standard non polar	33892256
Alliumoside A,5TMS,isomer #5	COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4097.7	Semi standard non polar	33892256
Alliumoside A,5TMS,isomer #6	COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4073.8	Semi standard non polar	33892256
Alliumoside A,5TMS,isomer #7	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4070.4	Semi standard non polar	33892256
Alliumoside A,5TMS,isomer #8	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4104.6	Semi standard non polar	33892256
Alliumoside A,5TMS,isomer #9	COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4084.3	Semi standard non polar	33892256
Alliumoside A,1TBDMS,isomer #1	COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4733.5	Semi standard non polar	33892256
Alliumoside A,1TBDMS,isomer #2	COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4784.9	Semi standard non polar	33892256
Alliumoside A,1TBDMS,isomer #3	COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4779.4	Semi standard non polar	33892256
Alliumoside A,1TBDMS,isomer #4	COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4789.7	Semi standard non polar	33892256
Alliumoside A,1TBDMS,isomer #5	COC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	4705.6	Semi standard non polar	33892256
Alliumoside A,1TBDMS,isomer #6	COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	4720.6	Semi standard non polar	33892256
Alliumoside A,1TBDMS,isomer #7	COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	4756.2	Semi standard non polar	33892256
Alliumoside A,2TBDMS,isomer #1	COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4832.2	Semi standard non polar	33892256
Alliumoside A,2TBDMS,isomer #10	COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4804.7	Semi standard non polar	33892256
Alliumoside A,2TBDMS,isomer #11	COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4826.7	Semi standard non polar	33892256
Alliumoside A,2TBDMS,isomer #12	COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4821.7	Semi standard non polar	33892256
Alliumoside A,2TBDMS,isomer #13	COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4769.5	Semi standard non polar	33892256
Alliumoside A,2TBDMS,isomer #14	COC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4756.0	Semi standard non polar	33892256
Alliumoside A,2TBDMS,isomer #15	COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4837.4	Semi standard non polar	33892256
Alliumoside A,2TBDMS,isomer #16	COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4832.0	Semi standard non polar	33892256
Alliumoside A,2TBDMS,isomer #17	COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4786.2	Semi standard non polar	33892256
Alliumoside A,2TBDMS,isomer #18	COC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4770.5	Semi standard non polar	33892256
Alliumoside A,2TBDMS,isomer #19	COC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	4799.7	Semi standard non polar	33892256
Alliumoside A,2TBDMS,isomer #2	COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4793.3	Semi standard non polar	33892256
Alliumoside A,2TBDMS,isomer #20	COC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	4769.1	Semi standard non polar	33892256
Alliumoside A,2TBDMS,isomer #21	COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	4833.3	Semi standard non polar	33892256
Alliumoside A,2TBDMS,isomer #3	COC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4774.3	Semi standard non polar	33892256
Alliumoside A,2TBDMS,isomer #4	COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4808.9	Semi standard non polar	33892256
Alliumoside A,2TBDMS,isomer #5	COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4812.7	Semi standard non polar	33892256
Alliumoside A,2TBDMS,isomer #6	COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4829.0	Semi standard non polar	33892256
Alliumoside A,2TBDMS,isomer #7	COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4834.2	Semi standard non polar	33892256
Alliumoside A,2TBDMS,isomer #8	COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4786.9	Semi standard non polar	33892256
Alliumoside A,2TBDMS,isomer #9	COC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4772.5	Semi standard non polar	33892256
Alliumoside A,3TBDMS,isomer #1	COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4927.5	Semi standard non polar	33892256
Alliumoside A,3TBDMS,isomer #10	COC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4843.6	Semi standard non polar	33892256
Alliumoside A,3TBDMS,isomer #11	COC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4837.9	Semi standard non polar	33892256
Alliumoside A,3TBDMS,isomer #12	COC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4854.0	Semi standard non polar	33892256
Alliumoside A,3TBDMS,isomer #13	COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4898.2	Semi standard non polar	33892256
Alliumoside A,3TBDMS,isomer #14	COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4921.9	Semi standard non polar	33892256
Alliumoside A,3TBDMS,isomer #15	COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4910.8	Semi standard non polar	33892256
Alliumoside A,3TBDMS,isomer #16	COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4938.5	Semi standard non polar	33892256
Alliumoside A,3TBDMS,isomer #17	COC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4869.7	Semi standard non polar	33892256
Alliumoside A,3TBDMS,isomer #18	COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4907.8	Semi standard non polar	33892256
Alliumoside A,3TBDMS,isomer #19	COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4917.8	Semi standard non polar	33892256
Alliumoside A,3TBDMS,isomer #2	COC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4870.7	Semi standard non polar	33892256
Alliumoside A,3TBDMS,isomer #20	COC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4840.6	Semi standard non polar	33892256
Alliumoside A,3TBDMS,isomer #21	COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4857.9	Semi standard non polar	33892256
Alliumoside A,3TBDMS,isomer #22	COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4868.7	Semi standard non polar	33892256
Alliumoside A,3TBDMS,isomer #23	COC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4808.9	Semi standard non polar	33892256
Alliumoside A,3TBDMS,isomer #24	COC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4831.9	Semi standard non polar	33892256
Alliumoside A,3TBDMS,isomer #25	COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4886.8	Semi standard non polar	33892256
Alliumoside A,3TBDMS,isomer #26	COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4926.3	Semi standard non polar	33892256
Alliumoside A,3TBDMS,isomer #27	COC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4854.2	Semi standard non polar	33892256
Alliumoside A,3TBDMS,isomer #28	COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4926.1	Semi standard non polar	33892256
Alliumoside A,3TBDMS,isomer #29	COC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4825.7	Semi standard non polar	33892256
Alliumoside A,3TBDMS,isomer #3	COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4916.3	Semi standard non polar	33892256
Alliumoside A,3TBDMS,isomer #30	COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4874.9	Semi standard non polar	33892256
Alliumoside A,3TBDMS,isomer #31	COC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4830.9	Semi standard non polar	33892256
Alliumoside A,3TBDMS,isomer #32	COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4924.4	Semi standard non polar	33892256
Alliumoside A,3TBDMS,isomer #33	COC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4866.7	Semi standard non polar	33892256
Alliumoside A,3TBDMS,isomer #34	COC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4833.5	Semi standard non polar	33892256
Alliumoside A,3TBDMS,isomer #35	COC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1O	4905.1	Semi standard non polar	33892256
Alliumoside A,3TBDMS,isomer #4	COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4921.1	Semi standard non polar	33892256
Alliumoside A,3TBDMS,isomer #5	COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4931.0	Semi standard non polar	33892256
Alliumoside A,3TBDMS,isomer #6	COC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4830.8	Semi standard non polar	33892256
Alliumoside A,3TBDMS,isomer #7	COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4877.1	Semi standard non polar	33892256
Alliumoside A,3TBDMS,isomer #8	COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4874.5	Semi standard non polar	33892256
Alliumoside A,3TBDMS,isomer #9	COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4890.3	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 - Alliumoside A GC-MS (Non-derivatized) - 70eV, Positive	splash10-096r-9303600000-6405507ba347d36b2666	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alliumoside A GC-MS (3 TMS) - 70eV, Positive	splash10-0059-2520019000-b45e7c81b9d480b7fbf5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alliumoside A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alliumoside A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Alliumoside A 10V, Positive-QTOF	splash10-016r-0119800000-b8097864f6c6cfe3e213	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alliumoside A 20V, Positive-QTOF	splash10-014i-0139100000-df9e5f5c958ac90166d3	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alliumoside A 40V, Positive-QTOF	splash10-0uy0-3869000000-c99e86bce0d1b8b1b05c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alliumoside A 10V, Negative-QTOF	splash10-00or-1105900000-cf882ecf10921aa0ef56	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alliumoside A 20V, Negative-QTOF	splash10-014i-2169400000-6a5d304fa19ad0966d50	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alliumoside A 40V, Negative-QTOF	splash10-00kb-3293000000-490f887966d6504620d5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alliumoside A 10V, Negative-QTOF	splash10-004i-0000900000-0edb997aa8721734787c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alliumoside A 20V, Negative-QTOF	splash10-004i-0510900000-82fa5ba85ab9fd0e34dd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alliumoside A 40V, Negative-QTOF	splash10-0f80-2953300000-4efe0e9e135f49d2b07d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alliumoside A 10V, Positive-QTOF	splash10-004i-0000900000-09b9d71f10bec0f8414f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alliumoside A 20V, Positive-QTOF	splash10-004i-0000900000-93e0660401d595a9b65f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alliumoside A 40V, Positive-QTOF	splash10-0v00-2910200000-749ed3206def45293a32	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

336

FooDB ID

FDB014968

KNApSAcK ID

C00005532

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

73157059

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Alliumoside A (HMDB0036120)

MOL for HMDB0036120 (Alliumoside A)

3D MOL for HMDB0036120 (Alliumoside A)

3D SDF for HMDB0036120 (Alliumoside A)

3D-SDF for HMDB0036120 (Alliumoside A)

PDB for HMDB0036120 (Alliumoside A)

3D PDB for HMDB0036120 (Alliumoside A)

SMILES for HMDB0036120 (Alliumoside A)

INCHI for HMDB0036120 (Alliumoside A)

Structure for HMDB0036120 (Alliumoside A)

3D Structure for HMDB0036120 (Alliumoside A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra