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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:53:31 UTC

Update Date

2022-03-07 02:53:34 UTC

HMDB ID

HMDB0033063

Secondary Accession Numbers

HMDB33063

Metabolite Identification

Common Name

2,3-Butanediol apiosylglucoside

Description

2,3-Butanediol apiosylglucoside belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. 2,3-Butanediol apiosylglucoside has been detected, but not quantified in, herbs and spices. This could make 2,3-butanediol apiosylglucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,3-Butanediol apiosylglucoside.

Structure

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


  Mrv0541 05061306532D          

 26 27  0  0  0  0            999 V2000
   -3.5316   -8.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2027   -7.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5986   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887   -0.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0467   -8.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3822   -7.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0835   -4.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9040   -4.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3889   -5.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0533   -5.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2329   -6.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3957   -0.8575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2262   -8.3393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2395   -3.8173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2094   -5.1522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5383   -6.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4888   -1.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4847   -0.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341   -3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -2.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8973   -6.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7479   -5.4109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  4  1  0  0  0  0
 15  5  1  0  0  0  0
 15 12  1  0  0  0  0
 16  4  1  0  0  0  0
 17  6  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 15  1  0  0  0  0
 23  3  1  0  0  0  0
 23 14  1  0  0  0  0
 24  5  1  0  0  0  0
 24 14  1  0  0  0  0
 25  7  1  0  0  0  0
 25 13  1  0  0  0  0
 26  8  1  0  0  0  0
 26 13  1  0  0  0  0
M  END

HMDB0033063
     RDKit          3D
2,3-Butanediol apiosylglucoside
 54 55  0  0  0  0  0  0  0  0999 V2000
   -4.4883    1.5671    1.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7988    2.2035    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0851    3.3307    0.4849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9600    1.2079   -0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5820    1.7846   -1.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8801    0.7308    0.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9065   -0.6167    0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8219   -1.2064   -0.3018 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1245   -1.7466    0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1125   -2.4815   -0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6764   -1.6044   -1.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4020   -0.5717   -0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789    0.6280   -1.1613 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6690    1.5929   -0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9891    1.0952   -1.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0099    1.3716   -0.3470 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.7302   -2.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3467    1.3066   -3.2010 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7588   -0.4057   -1.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7075   -0.7785   -2.7309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3874   -2.7903    1.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4594   -2.9359    2.5786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537   -2.4324    1.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7303   -3.2248    1.4080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9648   -0.9682    1.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0230   -0.2734    2.5404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8300    1.5136    2.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4051    2.1765    1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8192    0.5443    0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6065    2.5336   -0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0593    3.9871   -0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6140    0.3312   -0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5572    1.0126   -2.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4132    2.4759   -2.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6715    2.4038   -1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8221   -1.1143   -0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719   -1.0001    1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4684   -3.1831   -0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015   -3.1073    0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4789   -0.5353    0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    2.5750   -1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6239    1.5442    0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7718    0.8033   -0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1931    2.8455   -2.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2935    1.5182   -3.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1199    1.5790   -2.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4957   -0.9534   -0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6473   -0.9423   -3.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4598   -3.8014    0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0095   -3.2661    3.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8264   -2.6260    3.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4529   -2.7381    0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9826   -0.7361    2.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954   -0.3530    3.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 15 19  1  0
 19 20  1  0
  9 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25  7  1  0
 19 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  5 35  1  0
  7 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 12 40  1  0
 14 41  1  0
 14 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
M  END


  Mrv0541 05061306532D          

 26 27  0  0  0  0            999 V2000
   -3.5316   -8.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2027   -7.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5986   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887   -0.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0467   -8.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3822   -7.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0835   -4.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9040   -4.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3889   -5.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0533   -5.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2329   -6.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3957   -0.8575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2262   -8.3393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2395   -3.8173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2094   -5.1522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5383   -6.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4888   -1.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4847   -0.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341   -3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -2.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8973   -6.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7479   -5.4109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  4  1  0  0  0  0
 15  5  1  0  0  0  0
 15 12  1  0  0  0  0
 16  4  1  0  0  0  0
 17  6  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 15  1  0  0  0  0
 23  3  1  0  0  0  0
 23 14  1  0  0  0  0
 24  5  1  0  0  0  0
 24 14  1  0  0  0  0
 25  7  1  0  0  0  0
 25 13  1  0  0  0  0
 26  8  1  0  0  0  0
 26 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033063

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)C(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H28O11/c1-6(17)7(2)25-13-11(20)10(19)9(18)8(26-13)3-23-14-12(21)15(22,4-16)5-24-14/h6-14,16-22H,3-5H2,1-2H3

> <INCHI_KEY>
IXOASERJLNPXSS-UHFFFAOYSA-N

> <FORMULA>
C15H28O11

> <MOLECULAR_WEIGHT>
384.3762

> <EXACT_MASS>
384.163161738

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
37.407822917470654

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[(3-hydroxybutan-2-yl)oxy]oxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.64

> <JCHEM_LOGP>
-3.4228637369999997

> <ALOGPS_LOGS>
-0.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.316062559501521

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.70430958499943

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0131777260296753

> <JCHEM_POLAR_SURFACE_AREA>
178.52999999999997

> <JCHEM_REFRACTIVITY>
82.47470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[(3-hydroxybutan-2-yl)oxy]oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033063
     RDKit          3D
2,3-Butanediol apiosylglucoside
 54 55  0  0  0  0  0  0  0  0999 V2000
   -4.4883    1.5671    1.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7988    2.2035    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0851    3.3307    0.4849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9600    1.2079   -0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5820    1.7846   -1.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8801    0.7308    0.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9065   -0.6167    0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8219   -1.2064   -0.3018 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1245   -1.7466    0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1125   -2.4815   -0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6764   -1.6044   -1.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4020   -0.5717   -0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789    0.6280   -1.1613 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6690    1.5929   -0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9891    1.0952   -1.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0099    1.3716   -0.3470 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.7302   -2.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3467    1.3066   -3.2010 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7588   -0.4057   -1.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7075   -0.7785   -2.7309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3874   -2.7903    1.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4594   -2.9359    2.5786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537   -2.4324    1.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7303   -3.2248    1.4080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9648   -0.9682    1.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0230   -0.2734    2.5404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8300    1.5136    2.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4051    2.1765    1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8192    0.5443    0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6065    2.5336   -0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0593    3.9871   -0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6140    0.3312   -0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5572    1.0126   -2.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4132    2.4759   -2.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6715    2.4038   -1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8221   -1.1143   -0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719   -1.0001    1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4684   -3.1831   -0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015   -3.1073    0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4789   -0.5353    0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    2.5750   -1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6239    1.5442    0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7718    0.8033   -0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1931    2.8455   -2.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2935    1.5182   -3.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1199    1.5790   -2.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4957   -0.9534   -0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6473   -0.9423   -3.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4598   -3.8014    0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0095   -3.2661    3.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8264   -2.6260    3.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4529   -2.7381    0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9826   -0.7361    2.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954   -0.3530    3.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 15 19  1  0
 19 20  1  0
  9 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25  7  1  0
 19 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  5 35  1  0
  7 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 12 40  1  0
 14 41  1  0
 14 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  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      -6.592 -16.652   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.845 -13.838   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.851  -7.448   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.832  -1.281   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.556  -3.330   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.687 -15.406   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.313 -13.999   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.756  -8.693   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.287  -8.533   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.193  -9.778   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.566 -11.185   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.048  -3.330   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.035 -11.346   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.572  -4.795   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.802  -2.425   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.339  -1.601   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -4.156 -15.567   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -7.914  -7.126   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -9.724  -9.617   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -8.471 -12.431   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -6.512  -2.854   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.771  -1.281   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -5.477  -6.041   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -3.032  -4.795   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -5.408 -12.753   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -5.129 -10.100   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3    8   23                                                       
CONECT    4   15   16                                                       
CONECT    5   15   24                                                       
CONECT    6    1    7   17                                                  
CONECT    7    2    6   25                                                  
CONECT    8    3    9   26                                                  
CONECT    9    8   10   18                                                  
CONECT   10    9   11   19                                                  
CONECT   11   10   13   20                                                  
CONECT   12   14   15   21                                                  
CONECT   13   11   25   26                                                  
CONECT   14   12   23   24                                                  
CONECT   15    4    5   12   22                                             
CONECT   16    4                                                            
CONECT   17    6                                                            
CONECT   18    9                                                            
CONECT   19   10                                                            
CONECT   20   11                                                            
CONECT   21   12                                                            
CONECT   22   15                                                            
CONECT   23    3   14                                                       
CONECT   24    5   14                                                       
CONECT   25    7   13                                                       
CONECT   26    8   13                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0033063
HETATM    1  C1  UNL     1      -4.488   1.567   1.296  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.799   2.204   0.103  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.085   3.331   0.485  1.00  0.00           O  
HETATM    4  C3  UNL     1      -2.960   1.208  -0.651  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.582   1.785  -1.997  1.00  0.00           C  
HETATM    6  O2  UNL     1      -1.880   0.731   0.068  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.907  -0.617   0.308  1.00  0.00           C  
HETATM    8  O3  UNL     1      -0.822  -1.206  -0.302  1.00  0.00           O  
HETATM    9  C6  UNL     1       0.125  -1.747   0.522  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.112  -2.481  -0.391  1.00  0.00           C  
HETATM   11  O4  UNL     1       1.676  -1.604  -1.268  1.00  0.00           O  
HETATM   12  C8  UNL     1       2.402  -0.572  -0.741  1.00  0.00           C  
HETATM   13  O5  UNL     1       1.779   0.628  -1.161  1.00  0.00           O  
HETATM   14  C9  UNL     1       2.669   1.593  -0.690  1.00  0.00           C  
HETATM   15  C10 UNL     1       3.989   1.095  -1.233  1.00  0.00           C  
HETATM   16  O6  UNL     1       5.010   1.372  -0.347  1.00  0.00           O  
HETATM   17  C11 UNL     1       4.187   1.730  -2.584  1.00  0.00           C  
HETATM   18  O7  UNL     1       5.347   1.307  -3.201  1.00  0.00           O  
HETATM   19  C12 UNL     1       3.759  -0.406  -1.396  1.00  0.00           C  
HETATM   20  O8  UNL     1       3.708  -0.779  -2.731  1.00  0.00           O  
HETATM   21  C13 UNL     1      -0.387  -2.790   1.480  1.00  0.00           C  
HETATM   22  O9  UNL     1       0.459  -2.936   2.579  1.00  0.00           O  
HETATM   23  C14 UNL     1      -1.754  -2.432   1.995  1.00  0.00           C  
HETATM   24  O10 UNL     1      -2.730  -3.225   1.408  1.00  0.00           O  
HETATM   25  C15 UNL     1      -1.965  -0.968   1.785  1.00  0.00           C  
HETATM   26  O11 UNL     1      -1.023  -0.273   2.540  1.00  0.00           O  
HETATM   27  H1  UNL     1      -3.830   1.514   2.176  1.00  0.00           H  
HETATM   28  H2  UNL     1      -5.405   2.177   1.491  1.00  0.00           H  
HETATM   29  H3  UNL     1      -4.819   0.544   0.969  1.00  0.00           H  
HETATM   30  H4  UNL     1      -4.606   2.534  -0.584  1.00  0.00           H  
HETATM   31  H5  UNL     1      -3.059   3.987  -0.277  1.00  0.00           H  
HETATM   32  H6  UNL     1      -3.614   0.331  -0.864  1.00  0.00           H  
HETATM   33  H7  UNL     1      -2.557   1.013  -2.789  1.00  0.00           H  
HETATM   34  H8  UNL     1      -3.413   2.476  -2.280  1.00  0.00           H  
HETATM   35  H9  UNL     1      -1.671   2.404  -1.962  1.00  0.00           H  
HETATM   36  H10 UNL     1      -2.822  -1.114  -0.133  1.00  0.00           H  
HETATM   37  H11 UNL     1       0.672  -1.000   1.114  1.00  0.00           H  
HETATM   38  H12 UNL     1       0.468  -3.183  -0.988  1.00  0.00           H  
HETATM   39  H13 UNL     1       1.802  -3.107   0.175  1.00  0.00           H  
HETATM   40  H14 UNL     1       2.479  -0.535   0.347  1.00  0.00           H  
HETATM   41  H15 UNL     1       2.418   2.575  -1.107  1.00  0.00           H  
HETATM   42  H16 UNL     1       2.624   1.544   0.416  1.00  0.00           H  
HETATM   43  H17 UNL     1       5.772   0.803  -0.579  1.00  0.00           H  
HETATM   44  H18 UNL     1       4.193   2.845  -2.435  1.00  0.00           H  
HETATM   45  H19 UNL     1       3.294   1.518  -3.198  1.00  0.00           H  
HETATM   46  H20 UNL     1       6.120   1.579  -2.640  1.00  0.00           H  
HETATM   47  H21 UNL     1       4.496  -0.953  -0.801  1.00  0.00           H  
HETATM   48  H22 UNL     1       4.647  -0.942  -3.033  1.00  0.00           H  
HETATM   49  H23 UNL     1      -0.460  -3.801   0.987  1.00  0.00           H  
HETATM   50  H24 UNL     1      -0.010  -3.266   3.387  1.00  0.00           H  
HETATM   51  H25 UNL     1      -1.826  -2.626   3.096  1.00  0.00           H  
HETATM   52  H26 UNL     1      -3.453  -2.738   0.984  1.00  0.00           H  
HETATM   53  H27 UNL     1      -2.983  -0.736   2.204  1.00  0.00           H  
HETATM   54  H28 UNL     1      -1.295  -0.353   3.486  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    4   30
CONECT    3   31
CONECT    4    5    6   32
CONECT    5   33   34   35
CONECT    6    7
CONECT    7    8   25   36
CONECT    8    9
CONECT    9   10   21   37
CONECT   10   11   38   39
CONECT   11   12
CONECT   12   13   19   40
CONECT   13   14
CONECT   14   15   41   42
CONECT   15   16   17   19
CONECT   16   43
CONECT   17   18   44   45
CONECT   18   46
CONECT   19   20   47
CONECT   20   48
CONECT   21   22   23   49
CONECT   22   50
CONECT   23   24   25   51
CONECT   24   52
CONECT   25   26   53
CONECT   26   54
END

HMDB0033063
     RDKit          3D
2,3-Butanediol apiosylglucoside
 54 55  0  0  0  0  0  0  0  0999 V2000
   -4.4883    1.5671    1.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7988    2.2035    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0851    3.3307    0.4849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9600    1.2079   -0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5820    1.7846   -1.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8801    0.7308    0.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9065   -0.6167    0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8219   -1.2064   -0.3018 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1245   -1.7466    0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1125   -2.4815   -0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6764   -1.6044   -1.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4020   -0.5717   -0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789    0.6280   -1.1613 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6690    1.5929   -0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9891    1.0952   -1.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0099    1.3716   -0.3470 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.7302   -2.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3467    1.3066   -3.2010 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7588   -0.4057   -1.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7075   -0.7785   -2.7309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3874   -2.7903    1.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4594   -2.9359    2.5786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537   -2.4324    1.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7303   -3.2248    1.4080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9648   -0.9682    1.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0230   -0.2734    2.5404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8300    1.5136    2.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4051    2.1765    1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8192    0.5443    0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6065    2.5336   -0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0593    3.9871   -0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6140    0.3312   -0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5572    1.0126   -2.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4132    2.4759   -2.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6715    2.4038   -1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8221   -1.1143   -0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719   -1.0001    1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4684   -3.1831   -0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015   -3.1073    0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4789   -0.5353    0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    2.5750   -1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6239    1.5442    0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7718    0.8033   -0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1931    2.8455   -2.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2935    1.5182   -3.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1199    1.5790   -2.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4957   -0.9534   -0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6473   -0.9423   -3.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4598   -3.8014    0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0095   -3.2661    3.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8264   -2.6260    3.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4529   -2.7381    0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9826   -0.7361    2.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954   -0.3530    3.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 15 19  1  0
 19 20  1  0
  9 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25  7  1  0
 19 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  5 35  1  0
  7 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 12 40  1  0
 14 41  1  0
 14 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₂₈O₁₁

Average Molecular Weight

384.3762

Monoisotopic Molecular Weight

384.163161738

IUPAC Name

2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[(3-hydroxybutan-2-yl)oxy]oxane-3,4,5-triol

Traditional Name

2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[(3-hydroxybutan-2-yl)oxy]oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CC(O)C(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C15H28O11/c1-6(17)7(2)25-13-11(20)10(19)9(18)8(26-13)3-23-14-12(21)15(22,4-16)5-24-14/h6-14,16-22H,3-5H2,1-2H3

InChI Key

IXOASERJLNPXSS-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

O-glycosyl compound
Disaccharide
Oxane
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033063)
Cytoplasm (HMDB: HMDB0033063)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033063)

Source

Exogenous

Exogenous (HMDB: HMDB0033063)

Food

Food (HMDB: HMDB0033063)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0033063)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033063)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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	223 g/L	ALOGPS
logP	-2.6	ALOGPS
logP	-3.4	ChemAxon
logS	-0.24	ALOGPS
pKa (Strongest Acidic)	11.7	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	178.53 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	82.47 m³·mol⁻¹	ChemAxon
Polarizability	37.41 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	185.739	31661259
DarkChem	[M-H]-	178.926	31661259
DeepCCS	[M+H]+	180.461	30932474
DeepCCS	[M-H]-	178.093	30932474
DeepCCS	[M-2H]-	212.163	30932474
DeepCCS	[M+Na]+	187.563	30932474
AllCCS	[M+H]+	188.2	32859911
AllCCS	[M+H-H2O]+	185.7	32859911
AllCCS	[M+NH4]+	190.5	32859911
AllCCS	[M+Na]+	191.1	32859911
AllCCS	[M-H]-	189.4	32859911
AllCCS	[M+Na-2H]-	189.5	32859911
AllCCS	[M+HCOO]-	189.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,3-Butanediol apiosylglucoside	CC(O)C(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O	3630.8	Standard polar	33892256
2,3-Butanediol apiosylglucoside	CC(O)C(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O	3055.0	Standard non polar	33892256
2,3-Butanediol apiosylglucoside	CC(O)C(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O	3017.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,3-Butanediol apiosylglucoside,1TMS,isomer #1	CC(OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O)C(C)O[Si](C)(C)C	3067.3	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,1TMS,isomer #2	CC(O)C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C(O)C1O	3081.6	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,1TMS,isomer #3	CC(O)C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C(O)C1O	3034.0	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,1TMS,isomer #4	CC(O)C(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C(O)C1O	3055.5	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,1TMS,isomer #5	CC(O)C(C)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C(O)C1O	3023.8	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,1TMS,isomer #6	CC(O)C(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O[Si](C)(C)C)C1O	3003.4	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,1TMS,isomer #7	CC(O)C(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O[Si](C)(C)C	3015.5	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,2TMS,isomer #1	CC(OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C(O)C1O)C(C)O[Si](C)(C)C	3036.2	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,2TMS,isomer #10	CC(O)C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	3000.8	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,2TMS,isomer #11	CC(O)C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	3008.6	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,2TMS,isomer #12	CC(O)C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	2967.3	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,2TMS,isomer #13	CC(O)C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	2941.0	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,2TMS,isomer #14	CC(O)C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	2923.7	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,2TMS,isomer #15	CC(O)C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	2928.8	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,2TMS,isomer #16	CC(O)C(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2986.3	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,2TMS,isomer #17	CC(O)C(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2959.7	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,2TMS,isomer #18	CC(O)C(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2974.1	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,2TMS,isomer #19	CC(O)C(C)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2928.1	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,2TMS,isomer #2	CC(OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C(O)C1O)C(C)O[Si](C)(C)C	2972.4	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,2TMS,isomer #20	CC(O)C(C)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2931.5	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,2TMS,isomer #21	CC(O)C(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2926.1	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,2TMS,isomer #3	CC(OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C(O)C1O)C(C)O[Si](C)(C)C	3013.9	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,2TMS,isomer #4	CC(OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C(O)C1O)C(C)O[Si](C)(C)C	2987.2	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,2TMS,isomer #5	CC(OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O[Si](C)(C)C)C1O)C(C)O[Si](C)(C)C	2965.0	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,2TMS,isomer #6	CC(OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O[Si](C)(C)C)C(C)O[Si](C)(C)C	2977.4	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,2TMS,isomer #7	CC(O)C(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C(O)C1O	2972.8	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,2TMS,isomer #8	CC(O)C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3029.5	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,2TMS,isomer #9	CC(O)C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	3017.3	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TMS,isomer #1	CC(OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C(O)C1O)C(C)O[Si](C)(C)C	2904.8	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TMS,isomer #10	CC(OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C(C)O[Si](C)(C)C	2917.9	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TMS,isomer #11	CC(OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C(C)O[Si](C)(C)C	2874.1	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TMS,isomer #12	CC(OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C(C)O[Si](C)(C)C	2904.7	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TMS,isomer #13	CC(OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(C)O[Si](C)(C)C	2882.9	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TMS,isomer #14	CC(OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(C)O[Si](C)(C)C	2897.9	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TMS,isomer #15	CC(OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(C)O[Si](C)(C)C	2879.3	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TMS,isomer #16	CC(O)C(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	2891.6	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TMS,isomer #17	CC(O)C(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	2891.3	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TMS,isomer #18	CC(O)C(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	2864.2	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TMS,isomer #19	CC(O)C(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	2882.0	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TMS,isomer #2	CC(OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O)C(C)O[Si](C)(C)C	2938.5	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TMS,isomer #20	CC(O)C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2938.5	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TMS,isomer #21	CC(O)C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2905.6	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TMS,isomer #22	CC(O)C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2929.1	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TMS,isomer #23	CC(O)C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2927.4	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TMS,isomer #24	CC(O)C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2936.9	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TMS,isomer #25	CC(O)C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2930.2	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TMS,isomer #26	CC(O)C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2875.1	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TMS,isomer #27	CC(O)C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2846.1	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TMS,isomer #28	CC(O)C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2861.1	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TMS,isomer #29	CC(O)C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2834.8	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TMS,isomer #3	CC(OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O)C(C)O[Si](C)(C)C	2964.5	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TMS,isomer #30	CC(O)C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2847.7	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TMS,isomer #31	CC(O)C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2831.8	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TMS,isomer #32	CC(O)C(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2871.1	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TMS,isomer #33	CC(O)C(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2875.3	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TMS,isomer #34	CC(O)C(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2866.8	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TMS,isomer #35	CC(O)C(C)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2893.8	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TMS,isomer #4	CC(OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O)C(C)O[Si](C)(C)C	2937.3	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TMS,isomer #5	CC(OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C)C(C)O[Si](C)(C)C	2952.8	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TMS,isomer #6	CC(OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O)C(C)O[Si](C)(C)C	2873.8	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TMS,isomer #7	CC(OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O)C(C)O[Si](C)(C)C	2873.2	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TMS,isomer #8	CC(OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O)C(C)O[Si](C)(C)C	2853.8	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TMS,isomer #9	CC(OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C)C(C)O[Si](C)(C)C	2861.8	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TMS,isomer #1	CC(OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O)C(C)O[Si](C)(C)C	2800.8	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TMS,isomer #10	CC(OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(C)O[Si](C)(C)C	2826.5	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TMS,isomer #11	CC(OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C(C)O[Si](C)(C)C	2778.3	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TMS,isomer #12	CC(OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C(C)O[Si](C)(C)C	2742.3	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TMS,isomer #13	CC(OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C(C)O[Si](C)(C)C	2755.4	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TMS,isomer #14	CC(OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(C)O[Si](C)(C)C	2764.9	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TMS,isomer #15	CC(OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(C)O[Si](C)(C)C	2768.8	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TMS,isomer #16	CC(OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(C)O[Si](C)(C)C	2751.9	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TMS,isomer #17	CC(OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(C)O[Si](C)(C)C	2783.7	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TMS,isomer #18	CC(OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(C)O[Si](C)(C)C	2780.8	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TMS,isomer #19	CC(OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(C)O[Si](C)(C)C	2773.8	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TMS,isomer #2	CC(OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O)C(C)O[Si](C)(C)C	2814.7	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TMS,isomer #20	CC(OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(C)O[Si](C)(C)C	2835.3	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TMS,isomer #21	CC(O)C(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2830.3	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TMS,isomer #22	CC(O)C(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2786.8	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TMS,isomer #23	CC(O)C(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2812.2	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TMS,isomer #24	CC(O)C(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2791.4	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TMS,isomer #25	CC(O)C(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2794.8	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TMS,isomer #26	CC(O)C(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2776.6	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TMS,isomer #27	CC(O)C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2835.8	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TMS,isomer #28	CC(O)C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2839.1	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TMS,isomer #29	CC(O)C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2830.3	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TMS,isomer #3	CC(OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O)C(C)O[Si](C)(C)C	2780.3	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TMS,isomer #30	CC(O)C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2847.1	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TMS,isomer #31	CC(O)C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2754.3	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TMS,isomer #32	CC(O)C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2758.2	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TMS,isomer #33	CC(O)C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2739.5	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TMS,isomer #34	CC(O)C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2774.8	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TMS,isomer #35	CC(O)C(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2808.6	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TMS,isomer #4	CC(OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C)C(C)O[Si](C)(C)C	2791.4	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TMS,isomer #5	CC(OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C(C)O[Si](C)(C)C	2848.6	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TMS,isomer #6	CC(OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C(C)O[Si](C)(C)C	2811.1	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TMS,isomer #7	CC(OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C(C)O[Si](C)(C)C	2830.6	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TMS,isomer #8	CC(OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(C)O[Si](C)(C)C	2840.3	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TMS,isomer #9	CC(OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(C)O[Si](C)(C)C	2842.7	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,5TMS,isomer #1	CC(OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C(C)O[Si](C)(C)C	2732.5	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,5TMS,isomer #10	CC(OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(C)O[Si](C)(C)C	2739.4	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,5TMS,isomer #11	CC(OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(C)O[Si](C)(C)C	2656.5	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,5TMS,isomer #12	CC(OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(C)O[Si](C)(C)C	2661.8	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,5TMS,isomer #13	CC(OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(C)O[Si](C)(C)C	2654.0	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,5TMS,isomer #14	CC(OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(C)O[Si](C)(C)C	2675.7	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,5TMS,isomer #15	CC(OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(C)O[Si](C)(C)C	2683.7	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,5TMS,isomer #16	CC(O)C(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2728.1	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,5TMS,isomer #17	CC(O)C(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2736.6	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,5TMS,isomer #18	CC(O)C(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2718.6	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,5TMS,isomer #19	CC(O)C(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2706.0	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,5TMS,isomer #2	CC(OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C(C)O[Si](C)(C)C	2701.1	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,5TMS,isomer #20	CC(O)C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2749.8	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,5TMS,isomer #21	CC(O)C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2670.5	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,5TMS,isomer #3	CC(OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C(C)O[Si](C)(C)C	2704.0	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,5TMS,isomer #4	CC(OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(C)O[Si](C)(C)C	2697.5	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,5TMS,isomer #5	CC(OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(C)O[Si](C)(C)C	2703.5	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,5TMS,isomer #6	CC(OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(C)O[Si](C)(C)C	2691.8	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,5TMS,isomer #7	CC(OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(C)O[Si](C)(C)C	2732.3	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,5TMS,isomer #8	CC(OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(C)O[Si](C)(C)C	2734.0	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,5TMS,isomer #9	CC(OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(C)O[Si](C)(C)C	2724.1	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,6TMS,isomer #1	CC(OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(C)O[Si](C)(C)C	2680.5	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,6TMS,isomer #2	CC(OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(C)O[Si](C)(C)C	2679.3	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,6TMS,isomer #3	CC(OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(C)O[Si](C)(C)C	2672.5	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,6TMS,isomer #4	CC(OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(C)O[Si](C)(C)C	2666.6	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,6TMS,isomer #5	CC(OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(C)O[Si](C)(C)C	2666.2	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,6TMS,isomer #6	CC(OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(C)O[Si](C)(C)C	2633.6	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,6TMS,isomer #7	CC(O)C(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2677.1	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,7TMS,isomer #1	CC(OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(C)O[Si](C)(C)C	2683.7	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,1TBDMS,isomer #1	CC(OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O)C(C)O[Si](C)(C)C(C)(C)C	3297.6	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,1TBDMS,isomer #2	CC(O)C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	3307.8	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,1TBDMS,isomer #3	CC(O)C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	3248.1	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,1TBDMS,isomer #4	CC(O)C(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3286.9	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,1TBDMS,isomer #5	CC(O)C(C)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3256.7	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,1TBDMS,isomer #6	CC(O)C(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3252.4	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,1TBDMS,isomer #7	CC(O)C(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3242.6	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,2TBDMS,isomer #1	CC(OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O)C(C)O[Si](C)(C)C(C)(C)C	3476.7	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,2TBDMS,isomer #10	CC(O)C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3434.2	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,2TBDMS,isomer #11	CC(O)C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3426.9	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,2TBDMS,isomer #12	CC(O)C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3399.6	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,2TBDMS,isomer #13	CC(O)C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3378.8	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,2TBDMS,isomer #14	CC(O)C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3372.8	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,2TBDMS,isomer #15	CC(O)C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3364.0	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,2TBDMS,isomer #16	CC(O)C(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3406.7	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,2TBDMS,isomer #17	CC(O)C(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3399.8	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,2TBDMS,isomer #18	CC(O)C(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3388.0	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,2TBDMS,isomer #19	CC(O)C(C)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3364.2	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,2TBDMS,isomer #2	CC(OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O)C(C)O[Si](C)(C)C(C)(C)C	3416.1	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,2TBDMS,isomer #20	CC(O)C(C)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3350.9	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,2TBDMS,isomer #21	CC(O)C(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3366.2	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,2TBDMS,isomer #3	CC(OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C(C)O[Si](C)(C)C(C)(C)C	3439.4	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,2TBDMS,isomer #4	CC(OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(C)O[Si](C)(C)C(C)(C)C	3413.4	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,2TBDMS,isomer #5	CC(OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(C)O[Si](C)(C)C(C)(C)C	3402.9	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,2TBDMS,isomer #6	CC(OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C	3396.6	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,2TBDMS,isomer #7	CC(O)C(C)OC1OC(COC2OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	3411.7	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,2TBDMS,isomer #8	CC(O)C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3459.6	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,2TBDMS,isomer #9	CC(O)C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3440.0	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TBDMS,isomer #1	CC(OC1OC(COC2OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O)C(C)O[Si](C)(C)C(C)(C)C	3543.6	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TBDMS,isomer #10	CC(OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(C)O[Si](C)(C)C(C)(C)C	3536.9	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TBDMS,isomer #11	CC(OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(C)O[Si](C)(C)C(C)(C)C	3532.8	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TBDMS,isomer #12	CC(OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C	3520.9	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TBDMS,isomer #13	CC(OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C(C)O[Si](C)(C)C(C)(C)C	3526.8	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TBDMS,isomer #14	CC(OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C	3513.5	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TBDMS,isomer #15	CC(OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C	3524.1	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TBDMS,isomer #16	CC(O)C(C)OC1OC(COC2OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3535.7	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TBDMS,isomer #17	CC(O)C(C)OC1OC(COC2OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3534.1	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TBDMS,isomer #18	CC(O)C(C)OC1OC(COC2OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3541.3	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TBDMS,isomer #19	CC(O)C(C)OC1OC(COC2OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3521.0	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TBDMS,isomer #2	CC(OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C(C)O[Si](C)(C)C(C)(C)C	3572.0	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TBDMS,isomer #20	CC(O)C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3569.5	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TBDMS,isomer #21	CC(O)C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3572.6	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TBDMS,isomer #22	CC(O)C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3557.5	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TBDMS,isomer #23	CC(O)C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3564.1	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TBDMS,isomer #24	CC(O)C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3551.8	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TBDMS,isomer #25	CC(O)C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3559.6	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TBDMS,isomer #26	CC(O)C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3525.4	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TBDMS,isomer #27	CC(O)C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3528.7	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TBDMS,isomer #28	CC(O)C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3512.0	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TBDMS,isomer #29	CC(O)C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3515.8	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TBDMS,isomer #3	CC(OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(C)O[Si](C)(C)C(C)(C)C	3581.3	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TBDMS,isomer #30	CC(O)C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3504.8	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TBDMS,isomer #31	CC(O)C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3512.3	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TBDMS,isomer #32	CC(O)C(C)OC1OC(COC2OCC(O)(CO)C2O[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	3523.0	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TBDMS,isomer #33	CC(O)C(C)OC1OC(COC2OCC(O)(CO)C2O[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	3507.1	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TBDMS,isomer #34	CC(O)C(C)OC1OC(COC2OCC(O)(CO)C2O[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	3519.7	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TBDMS,isomer #35	CC(O)C(C)OC1OC(COC2OCC(O)(CO)C2O)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	3494.4	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TBDMS,isomer #4	CC(OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(C)O[Si](C)(C)C(C)(C)C	3583.8	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TBDMS,isomer #5	CC(OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C	3561.9	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TBDMS,isomer #6	CC(OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C(C)O[Si](C)(C)C(C)(C)C	3519.9	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TBDMS,isomer #7	CC(OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(C)O[Si](C)(C)C(C)(C)C	3527.0	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TBDMS,isomer #8	CC(OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(C)O[Si](C)(C)C(C)(C)C	3525.5	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,3TBDMS,isomer #9	CC(OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C	3512.6	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TBDMS,isomer #1	CC(OC1OC(COC2OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C(C)O[Si](C)(C)C(C)(C)C	3648.3	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TBDMS,isomer #10	CC(OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C	3659.4	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TBDMS,isomer #11	CC(OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(C)O[Si](C)(C)C(C)(C)C	3617.2	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TBDMS,isomer #12	CC(OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(C)O[Si](C)(C)C(C)(C)C	3632.1	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TBDMS,isomer #13	CC(OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C	3603.6	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TBDMS,isomer #14	CC(OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C(C)O[Si](C)(C)C(C)(C)C	3661.4	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TBDMS,isomer #15	CC(OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C	3651.4	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TBDMS,isomer #16	CC(OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C	3651.3	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TBDMS,isomer #17	CC(OC1OC(COC2OCC(O)(CO)C2O[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)C(C)O[Si](C)(C)C(C)(C)C	3641.6	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TBDMS,isomer #18	CC(OC1OC(COC2OCC(O)(CO)C2O[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)C(C)O[Si](C)(C)C(C)(C)C	3630.0	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TBDMS,isomer #19	CC(OC1OC(COC2OCC(O)(CO)C2O[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)C(C)O[Si](C)(C)C(C)(C)C	3636.1	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TBDMS,isomer #2	CC(OC1OC(COC2OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(C)O[Si](C)(C)C(C)(C)C	3627.1	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TBDMS,isomer #20	CC(OC1OC(COC2OCC(O)(CO)C2O)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)C(C)O[Si](C)(C)C(C)(C)C	3642.0	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TBDMS,isomer #21	CC(O)C(C)OC1OC(COC2OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3667.1	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TBDMS,isomer #22	CC(O)C(C)OC1OC(COC2OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3674.5	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TBDMS,isomer #23	CC(O)C(C)OC1OC(COC2OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3659.4	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TBDMS,isomer #24	CC(O)C(C)OC1OC(COC2OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3643.1	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TBDMS,isomer #25	CC(O)C(C)OC1OC(COC2OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3639.7	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TBDMS,isomer #26	CC(O)C(C)OC1OC(COC2OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3639.4	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TBDMS,isomer #27	CC(O)C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O[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	3670.6	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TBDMS,isomer #28	CC(O)C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O[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	3665.5	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TBDMS,isomer #29	CC(O)C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O[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	3672.0	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TBDMS,isomer #3	CC(OC1OC(COC2OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(C)O[Si](C)(C)C(C)(C)C	3642.1	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TBDMS,isomer #30	CC(O)C(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)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	3646.6	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TBDMS,isomer #31	CC(O)C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O[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	3641.7	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TBDMS,isomer #32	CC(O)C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O[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	3632.7	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TBDMS,isomer #33	CC(O)C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O[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	3633.6	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TBDMS,isomer #34	CC(O)C(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)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	3633.2	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TBDMS,isomer #35	CC(O)C(C)OC1OC(COC2OCC(O)(CO)C2O[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[Si](C)(C)C(C)(C)C	3624.3	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TBDMS,isomer #4	CC(OC1OC(COC2OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C	3616.3	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TBDMS,isomer #5	CC(OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(C)O[Si](C)(C)C(C)(C)C	3651.4	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TBDMS,isomer #6	CC(OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(C)O[Si](C)(C)C(C)(C)C	3673.6	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TBDMS,isomer #7	CC(OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C	3638.4	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TBDMS,isomer #8	CC(OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C(C)O[Si](C)(C)C(C)(C)C	3666.8	Semi standard non polar	33892256
2,3-Butanediol apiosylglucoside,4TBDMS,isomer #9	CC(OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C	3652.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Butanediol apiosylglucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gia-7059000000-2eafb1a2134754ca1f89	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Butanediol apiosylglucoside GC-MS (4 TMS) - 70eV, Positive	splash10-0a4i-4412139000-2063608cf13917cf9760	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Butanediol apiosylglucoside GC-MS (TBDMS_3_32) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Butanediol apiosylglucoside GC-MS (TBDMS_4_17) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Butanediol apiosylglucoside GC-MS (TBDMS_4_24) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Butanediol apiosylglucoside GC-MS (TBDMS_4_31) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Butanediol apiosylglucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Butanediol apiosylglucoside GC-MS ("2,3-Butanediol apiosylglucoside,3TBDMS,#32" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - 2,3-Butanediol apiosylglucoside 10V, Positive-QTOF	splash10-00rf-9137000000-d3cbf083d90586b967c4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Butanediol apiosylglucoside 20V, Positive-QTOF	splash10-00dl-9110000000-7d3bb12b41a1a0d0333c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Butanediol apiosylglucoside 40V, Positive-QTOF	splash10-00dl-9200000000-87ef032014966e528ea8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Butanediol apiosylglucoside 10V, Negative-QTOF	splash10-0f8i-5439000000-c6d493edef0ed9487a88	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Butanediol apiosylglucoside 20V, Negative-QTOF	splash10-000i-9523000000-a1f497135b919fd436df	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Butanediol apiosylglucoside 40V, Negative-QTOF	splash10-00dr-9200000000-f8b7b93a41dcd160b0f6	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Butanediol apiosylglucoside 10V, Negative-QTOF	splash10-001i-1019000000-d677d2390a5f34e1eaf2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Butanediol apiosylglucoside 20V, Negative-QTOF	splash10-03di-9754000000-66d4cd258457d4c0950e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Butanediol apiosylglucoside 40V, Negative-QTOF	splash10-0a4l-9410000000-a4039d6bae2638570bf0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Butanediol apiosylglucoside 10V, Positive-QTOF	splash10-000i-4349000000-e6c3765da8a0faa00bb6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Butanediol apiosylglucoside 20V, Positive-QTOF	splash10-0ap1-9844000000-5caf7a5bb3426bae54bf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Butanediol apiosylglucoside 40V, Positive-QTOF	splash10-0a4j-9300000000-d250baa940503408d4d2	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB011056

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

85267368

PDB ID

Not Available

ChEBI ID

169193

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 2,3-Butanediol apiosylglucoside (HMDB0033063)

MOL for HMDB0033063 (2,3-Butanediol apiosylglucoside)

3D MOL for HMDB0033063 (2,3-Butanediol apiosylglucoside)

3D SDF for HMDB0033063 (2,3-Butanediol apiosylglucoside)

3D-SDF for HMDB0033063 (2,3-Butanediol apiosylglucoside)

PDB for HMDB0033063 (2,3-Butanediol apiosylglucoside)

3D PDB for HMDB0033063 (2,3-Butanediol apiosylglucoside)

SMILES for HMDB0033063 (2,3-Butanediol apiosylglucoside)

INCHI for HMDB0033063 (2,3-Butanediol apiosylglucoside)

Structure for HMDB0033063 (2,3-Butanediol apiosylglucoside)

3D Structure for HMDB0033063 (2,3-Butanediol apiosylglucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra