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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:55:35 UTC

Update Date

2022-03-07 02:56:56 UTC

HMDB ID

HMDB0041255

Secondary Accession Numbers

HMDB41255

Metabolite Identification

Common Name

(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside]

Description

(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside] 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 (2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside] has been detected, but not quantified in, root vegetables. This could make (2S)-2-butanol O-[b-D-apiofuranosyl-(1->6)-b-D-glucopyranoside] a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside].

Structure

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


  Mrv0541 05061312312D          

 25 26  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
   -3.0467   -8.2531    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
   -3.3822   -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
   -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
  3  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  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  5  1  0  0  0  0
 15  6  1  0  0  0  0
 15 12  1  0  0  0  0
 16  5  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 15  1  0  0  0  0
 22  4  1  0  0  0  0
 22 14  1  0  0  0  0
 23  6  1  0  0  0  0
 23 14  1  0  0  0  0
 24  7  1  0  0  0  0
 24 13  1  0  0  0  0
 25  8  1  0  0  0  0
 25 13  1  0  0  0  0
M  END

HMDB0041255
     RDKit          3D
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside]
 53 54  0  0  0  0  0  0  0  0999 V2000
   -5.7460    2.0433    1.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7192    1.2506    2.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3403    1.5587    1.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1190    3.0539    2.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425    0.7996    2.4002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097    0.0513    1.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2541    0.3156    1.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136   -0.2310    0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3022    0.6866   -0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0273    0.2928   -1.7880 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4224    0.3119   -1.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9428    1.3629   -2.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9923    0.9092   -3.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3566   -0.4808   -2.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7293   -1.2971   -3.7321 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4207   -0.4805   -1.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0685    0.3228   -0.5456 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0133   -0.9417   -2.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2715   -1.5772   -3.0837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1704   -1.5849    0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8511   -2.4008   -0.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6397   -2.2287    1.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8922   -3.5707    1.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8628   -1.4337    1.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9172   -1.8351    1.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0684    1.4888    0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5794    2.3761    2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2162    2.9536    1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8504    1.6107    3.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0080    0.1847    2.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3454    1.3904    0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0820    3.2327    2.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1636    3.6056    1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8885    3.4984    2.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9774    0.2151    0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4644   -0.3715    0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6516    1.7024   -0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7807    0.8511   -0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7017    0.5700   -0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8862    1.5515   -2.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8387    0.9717   -4.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6143   -2.2497   -3.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3690   -0.1793   -2.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5390   -1.5364   -1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8176   -0.2537    0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813   -1.6296   -1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5422   -1.2253   -3.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0005   -1.4852   -0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6558   -2.7818   -1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539   -2.0338    2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8632   -4.0234    2.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1399   -1.6005    2.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7501   -1.7295    1.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  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
 14 16  1  0
 16 17  1  0
 14 18  1  0
 18 19  1  0
  8 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24  6  1  0
 18 11  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  4 34  1  0
  6 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 11 39  1  0
 13 40  1  0
 13 41  1  0
 15 42  1  0
 16 43  1  0
 16 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
M  END


  Mrv0541 05061312312D          

 25 26  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
   -3.0467   -8.2531    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
   -3.3822   -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
   -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
  3  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  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  5  1  0  0  0  0
 15  6  1  0  0  0  0
 15 12  1  0  0  0  0
 16  5  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 15  1  0  0  0  0
 22  4  1  0  0  0  0
 22 14  1  0  0  0  0
 23  6  1  0  0  0  0
 23 14  1  0  0  0  0
 24  7  1  0  0  0  0
 24 13  1  0  0  0  0
 25  8  1  0  0  0  0
 25 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041255

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H28O10/c1-3-7(2)24-13-11(19)10(18)9(17)8(25-13)4-22-14-12(20)15(21,5-16)6-23-14/h7-14,16-21H,3-6H2,1-2H3

> <INCHI_KEY>
DANFNCOJRRFMIO-UHFFFAOYSA-N

> <FORMULA>
C15H28O10

> <MOLECULAR_WEIGHT>
368.3768

> <EXACT_MASS>
368.168247116

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
36.5508413922192

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.82

> <JCHEM_LOGP>
-2.2700064000000006

> <ALOGPS_LOGS>
-0.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.318246743986691

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.705029842275362

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1423790163389214

> <JCHEM_POLAR_SURFACE_AREA>
158.29999999999998

> <JCHEM_REFRACTIVITY>
81.03620000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041255
     RDKit          3D
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside]
 53 54  0  0  0  0  0  0  0  0999 V2000
   -5.7460    2.0433    1.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7192    1.2506    2.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3403    1.5587    1.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1190    3.0539    2.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425    0.7996    2.4002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097    0.0513    1.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2541    0.3156    1.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136   -0.2310    0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3022    0.6866   -0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0273    0.2928   -1.7880 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4224    0.3119   -1.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9428    1.3629   -2.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9923    0.9092   -3.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3566   -0.4808   -2.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7293   -1.2971   -3.7321 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4207   -0.4805   -1.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0685    0.3228   -0.5456 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0133   -0.9417   -2.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2715   -1.5772   -3.0837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1704   -1.5849    0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8511   -2.4008   -0.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6397   -2.2287    1.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8922   -3.5707    1.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8628   -1.4337    1.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9172   -1.8351    1.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0684    1.4888    0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5794    2.3761    2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2162    2.9536    1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8504    1.6107    3.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0080    0.1847    2.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3454    1.3904    0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0820    3.2327    2.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1636    3.6056    1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8885    3.4984    2.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9774    0.2151    0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4644   -0.3715    0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6516    1.7024   -0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7807    0.8511   -0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7017    0.5700   -0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8862    1.5515   -2.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8387    0.9717   -4.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6143   -2.2497   -3.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3690   -0.1793   -2.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5390   -1.5364   -1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8176   -0.2537    0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813   -1.6296   -1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5422   -1.2253   -3.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0005   -1.4852   -0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6558   -2.7818   -1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539   -2.0338    2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8632   -4.0234    2.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1399   -1.6005    2.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7501   -1.7295    1.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  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
 14 16  1  0
 16 17  1  0
 14 18  1  0
 18 19  1  0
  8 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24  6  1  0
 18 11  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  4 34  1  0
  6 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 11 39  1  0
 13 40  1  0
 13 41  1  0
 15 42  1  0
 16 43  1  0
 16 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
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      -5.687 -15.406   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.851  -7.448   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.832  -1.281   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.556  -3.330   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      -7.914  -7.126   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -9.724  -9.617   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -8.471 -12.431   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -6.512  -2.854   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.771  -1.281   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -5.477  -6.041   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -3.032  -4.795   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -5.408 -12.753   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -5.129 -10.100   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    7                                                            
CONECT    3    1    7                                                       
CONECT    4    8   22                                                       
CONECT    5   15   16                                                       
CONECT    6   15   23                                                       
CONECT    7    2    3   24                                                  
CONECT    8    4    9   25                                                  
CONECT    9    8   10   17                                                  
CONECT   10    9   11   18                                                  
CONECT   11   10   13   19                                                  
CONECT   12   14   15   20                                                  
CONECT   13   11   24   25                                                  
CONECT   14   12   22   23                                                  
CONECT   15    5    6   12   21                                             
CONECT   16    5                                                            
CONECT   17    9                                                            
CONECT   18   10                                                            
CONECT   19   11                                                            
CONECT   20   12                                                            
CONECT   21   15                                                            
CONECT   22    4   14                                                       
CONECT   23    6   14                                                       
CONECT   24    7   13                                                       
CONECT   25    8   13                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0041255
HETATM    1  C1  UNL     1      -5.746   2.043   1.576  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.719   1.251   2.375  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.340   1.559   1.877  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.119   3.054   2.061  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.343   0.800   2.400  1.00  0.00           O  
HETATM    6  C5  UNL     1      -1.610   0.051   1.546  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.254   0.316   1.571  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.414  -0.231   0.464  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.302   0.687  -0.713  1.00  0.00           C  
HETATM   10  O3  UNL     1       1.027   0.293  -1.788  1.00  0.00           O  
HETATM   11  C8  UNL     1       2.422   0.312  -1.605  1.00  0.00           C  
HETATM   12  O4  UNL     1       2.943   1.363  -2.389  1.00  0.00           O  
HETATM   13  C9  UNL     1       3.992   0.909  -3.121  1.00  0.00           C  
HETATM   14  C10 UNL     1       4.357  -0.481  -2.675  1.00  0.00           C  
HETATM   15  O5  UNL     1       4.729  -1.297  -3.732  1.00  0.00           O  
HETATM   16  C11 UNL     1       5.421  -0.480  -1.604  1.00  0.00           C  
HETATM   17  O6  UNL     1       5.068   0.323  -0.546  1.00  0.00           O  
HETATM   18  C12 UNL     1       3.013  -0.942  -2.092  1.00  0.00           C  
HETATM   19  O7  UNL     1       2.271  -1.577  -3.084  1.00  0.00           O  
HETATM   20  C13 UNL     1      -0.170  -1.585   0.115  1.00  0.00           C  
HETATM   21  O8  UNL     1       0.851  -2.401  -0.341  1.00  0.00           O  
HETATM   22  C14 UNL     1      -0.640  -2.229   1.420  1.00  0.00           C  
HETATM   23  O9  UNL     1      -0.892  -3.571   1.279  1.00  0.00           O  
HETATM   24  C15 UNL     1      -1.863  -1.434   1.853  1.00  0.00           C  
HETATM   25  O10 UNL     1      -2.917  -1.835   1.044  1.00  0.00           O  
HETATM   26  H1  UNL     1      -6.068   1.489   0.672  1.00  0.00           H  
HETATM   27  H2  UNL     1      -6.579   2.376   2.209  1.00  0.00           H  
HETATM   28  H3  UNL     1      -5.216   2.954   1.213  1.00  0.00           H  
HETATM   29  H4  UNL     1      -4.850   1.611   3.439  1.00  0.00           H  
HETATM   30  H5  UNL     1      -5.008   0.185   2.276  1.00  0.00           H  
HETATM   31  H6  UNL     1      -3.345   1.390   0.766  1.00  0.00           H  
HETATM   32  H7  UNL     1      -2.082   3.233   2.440  1.00  0.00           H  
HETATM   33  H8  UNL     1      -3.164   3.606   1.094  1.00  0.00           H  
HETATM   34  H9  UNL     1      -3.889   3.498   2.716  1.00  0.00           H  
HETATM   35  H10 UNL     1      -1.977   0.215   0.518  1.00  0.00           H  
HETATM   36  H11 UNL     1       1.464  -0.371   0.732  1.00  0.00           H  
HETATM   37  H12 UNL     1       0.652   1.702  -0.387  1.00  0.00           H  
HETATM   38  H13 UNL     1      -0.781   0.851  -0.959  1.00  0.00           H  
HETATM   39  H14 UNL     1       2.702   0.570  -0.563  1.00  0.00           H  
HETATM   40  H15 UNL     1       4.886   1.552  -2.869  1.00  0.00           H  
HETATM   41  H16 UNL     1       3.839   0.972  -4.223  1.00  0.00           H  
HETATM   42  H17 UNL     1       4.614  -2.250  -3.543  1.00  0.00           H  
HETATM   43  H18 UNL     1       6.369  -0.179  -2.092  1.00  0.00           H  
HETATM   44  H19 UNL     1       5.539  -1.536  -1.276  1.00  0.00           H  
HETATM   45  H20 UNL     1       4.818  -0.254   0.222  1.00  0.00           H  
HETATM   46  H21 UNL     1       3.281  -1.630  -1.251  1.00  0.00           H  
HETATM   47  H22 UNL     1       2.542  -1.225  -3.978  1.00  0.00           H  
HETATM   48  H23 UNL     1      -1.000  -1.485  -0.603  1.00  0.00           H  
HETATM   49  H24 UNL     1       0.656  -2.782  -1.220  1.00  0.00           H  
HETATM   50  H25 UNL     1       0.154  -2.034   2.164  1.00  0.00           H  
HETATM   51  H26 UNL     1      -0.863  -4.023   2.145  1.00  0.00           H  
HETATM   52  H27 UNL     1      -2.140  -1.601   2.898  1.00  0.00           H  
HETATM   53  H28 UNL     1      -3.750  -1.729   1.568  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4    5   31
CONECT    4   32   33   34
CONECT    5    6
CONECT    6    7   24   35
CONECT    7    8
CONECT    8    9   20   36
CONECT    9   10   37   38
CONECT   10   11
CONECT   11   12   18   39
CONECT   12   13
CONECT   13   14   40   41
CONECT   14   15   16   18
CONECT   15   42
CONECT   16   17   43   44
CONECT   17   45
CONECT   18   19   46
CONECT   19   47
CONECT   20   21   22   48
CONECT   21   49
CONECT   22   23   24   50
CONECT   23   51
CONECT   24   25   52
CONECT   25   53
END

HMDB0041255
     RDKit          3D
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside]
 53 54  0  0  0  0  0  0  0  0999 V2000
   -5.7460    2.0433    1.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7192    1.2506    2.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3403    1.5587    1.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1190    3.0539    2.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425    0.7996    2.4002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097    0.0513    1.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2541    0.3156    1.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136   -0.2310    0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3022    0.6866   -0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0273    0.2928   -1.7880 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4224    0.3119   -1.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9428    1.3629   -2.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9923    0.9092   -3.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3566   -0.4808   -2.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7293   -1.2971   -3.7321 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4207   -0.4805   -1.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0685    0.3228   -0.5456 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0133   -0.9417   -2.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2715   -1.5772   -3.0837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1704   -1.5849    0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8511   -2.4008   -0.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6397   -2.2287    1.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8922   -3.5707    1.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8628   -1.4337    1.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9172   -1.8351    1.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0684    1.4888    0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5794    2.3761    2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2162    2.9536    1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8504    1.6107    3.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0080    0.1847    2.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3454    1.3904    0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0820    3.2327    2.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1636    3.6056    1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8885    3.4984    2.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9774    0.2151    0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4644   -0.3715    0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6516    1.7024   -0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7807    0.8511   -0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7017    0.5700   -0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8862    1.5515   -2.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8387    0.9717   -4.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6143   -2.2497   -3.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3690   -0.1793   -2.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5390   -1.5364   -1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8176   -0.2537    0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813   -1.6296   -1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5422   -1.2253   -3.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0005   -1.4852   -0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6558   -2.7818   -1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539   -2.0338    2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8632   -4.0234    2.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1399   -1.6005    2.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7501   -1.7295    1.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  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
 14 16  1  0
 16 17  1  0
 14 18  1  0
 18 19  1  0
  8 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24  6  1  0
 18 11  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  4 34  1  0
  6 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 11 39  1  0
 13 40  1  0
 13 41  1  0
 15 42  1  0
 16 43  1  0
 16 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
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₂₈O₁₀

Average Molecular Weight

368.3768

Monoisotopic Molecular Weight

368.168247116

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C15H28O10/c1-3-7(2)24-13-11(19)10(18)9(17)8(25-13)4-22-14-12(20)15(21,5-16)6-23-14/h7-14,16-21H,3-6H2,1-2H3

InChI Key

DANFNCOJRRFMIO-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: HMDB0041255)
Cytoplasm (HMDB: HMDB0041255)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041255)

Source

Exogenous

Exogenous (HMDB: HMDB0041255)

Food

Food (HMDB: HMDB0041255)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Endogenous

Plant

Plant (HMDB: HMDB0041255)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041255)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	114 - 116 °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	117 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-2.3	ChemAxon
logS	-0.5	ALOGPS
pKa (Strongest Acidic)	11.71	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	158.3 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	81.04 m³·mol⁻¹	ChemAxon
Polarizability	36.55 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	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]+	184.744	31661259
DarkChem	[M-H]-	180.894	31661259
DeepCCS	[M+H]+	181.201	30932474
DeepCCS	[M-H]-	178.843	30932474
DeepCCS	[M-2H]-	212.386	30932474
DeepCCS	[M+Na]+	187.738	30932474
AllCCS	[M+H]+	186.3	32859911
AllCCS	[M+H-H2O]+	183.7	32859911
AllCCS	[M+NH4]+	188.7	32859911
AllCCS	[M+Na]+	189.4	32859911
AllCCS	[M-H]-	186.8	32859911
AllCCS	[M+Na-2H]-	186.9	32859911
AllCCS	[M+HCOO]-	187.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.08 minutes	32390414
Predicted by Siyang on May 30, 2022	10.6115 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.84 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	250.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1265.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	199.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	70.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	170.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	55.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	298.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	341.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	275.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	654.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	110.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	953.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	203.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	214.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	368.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	268.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	152.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside]	CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O	3151.6	Standard polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside]	CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O	2851.9	Standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside]	CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O	2847.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],1TMS,isomer #1	CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C(O)C1O	2886.2	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],1TMS,isomer #2	CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C(O)C1O	2843.6	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],1TMS,isomer #3	CCC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C(O)C1O	2874.0	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],1TMS,isomer #4	CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C(O)C1O	2842.4	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],1TMS,isomer #5	CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O[Si](C)(C)C)C1O	2814.8	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],1TMS,isomer #6	CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O[Si](C)(C)C	2830.0	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],2TMS,isomer #1	CCC(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C(O)C1O	2801.5	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],2TMS,isomer #10	CCC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2807.6	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],2TMS,isomer #11	CCC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2774.2	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],2TMS,isomer #12	CCC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2789.9	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],2TMS,isomer #13	CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2749.0	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],2TMS,isomer #14	CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2755.3	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],2TMS,isomer #15	CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2748.2	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],2TMS,isomer #2	CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	2842.6	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],2TMS,isomer #3	CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	2831.7	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],2TMS,isomer #4	CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	2810.2	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],2TMS,isomer #5	CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	2819.5	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],2TMS,isomer #6	CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	2790.3	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],2TMS,isomer #7	CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	2766.0	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],2TMS,isomer #8	CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	2746.2	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],2TMS,isomer #9	CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	2746.9	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],3TMS,isomer #1	CCC(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	2720.6	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],3TMS,isomer #10	CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2744.7	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],3TMS,isomer #11	CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2711.8	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],3TMS,isomer #12	CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2675.0	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],3TMS,isomer #13	CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2694.1	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],3TMS,isomer #14	CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2665.2	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],3TMS,isomer #15	CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2680.8	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],3TMS,isomer #16	CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2656.9	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],3TMS,isomer #17	CCC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2694.6	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],3TMS,isomer #18	CCC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2704.6	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],3TMS,isomer #19	CCC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2688.9	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],3TMS,isomer #2	CCC(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	2733.3	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],3TMS,isomer #20	CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2732.7	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],3TMS,isomer #3	CCC(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	2695.8	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],3TMS,isomer #4	CCC(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	2716.9	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],3TMS,isomer #5	CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2760.6	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],3TMS,isomer #6	CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2719.0	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],3TMS,isomer #7	CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2744.7	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],3TMS,isomer #8	CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2746.4	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],3TMS,isomer #9	CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2762.7	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],4TMS,isomer #1	CCC(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	2671.1	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],4TMS,isomer #10	CCC(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	2660.9	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],4TMS,isomer #11	CCC(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	2585.2	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],4TMS,isomer #12	CCC(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	2593.4	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],4TMS,isomer #13	CCC(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	2569.8	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],4TMS,isomer #14	CCC(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	2595.5	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],4TMS,isomer #15	CCC(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	2613.4	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],4TMS,isomer #2	CCC(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	2619.2	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],4TMS,isomer #3	CCC(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	2645.5	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],4TMS,isomer #4	CCC(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	2622.9	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],4TMS,isomer #5	CCC(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	2627.8	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],4TMS,isomer #6	CCC(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	2606.9	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],4TMS,isomer #7	CCC(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	2640.7	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],4TMS,isomer #8	CCC(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	2652.9	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],4TMS,isomer #9	CCC(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	2633.2	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],5TMS,isomer #1	CCC(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	2586.6	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],5TMS,isomer #2	CCC(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	2584.4	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],5TMS,isomer #3	CCC(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	2577.5	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],5TMS,isomer #4	CCC(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	2565.9	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],5TMS,isomer #5	CCC(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	2570.6	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],5TMS,isomer #6	CCC(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	2519.8	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],6TMS,isomer #1	CCC(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	2566.0	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],1TBDMS,isomer #1	CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	3114.5	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],1TBDMS,isomer #2	CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	3070.3	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],1TBDMS,isomer #3	CCC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3102.4	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],1TBDMS,isomer #4	CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3076.2	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],1TBDMS,isomer #5	CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3066.9	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],1TBDMS,isomer #6	CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3069.2	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],2TBDMS,isomer #1	CCC(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	3247.7	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],2TBDMS,isomer #10	CCC(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	3238.3	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],2TBDMS,isomer #11	CCC(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	3223.5	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],2TBDMS,isomer #12	CCC(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	3227.0	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],2TBDMS,isomer #13	CCC(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	3195.9	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],2TBDMS,isomer #14	CCC(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	3195.0	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],2TBDMS,isomer #15	CCC(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	3200.3	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],2TBDMS,isomer #2	CCC(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	3290.8	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],2TBDMS,isomer #3	CCC(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	3268.9	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],2TBDMS,isomer #4	CCC(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	3249.9	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],2TBDMS,isomer #5	CCC(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	3259.1	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],2TBDMS,isomer #6	CCC(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	3233.5	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],2TBDMS,isomer #7	CCC(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	3211.8	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],2TBDMS,isomer #8	CCC(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	3194.6	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],2TBDMS,isomer #9	CCC(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	3199.2	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],3TBDMS,isomer #1	CCC(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	3390.3	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],3TBDMS,isomer #10	CCC(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	3401.2	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],3TBDMS,isomer #11	CCC(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	3359.2	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],3TBDMS,isomer #12	CCC(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	3352.8	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],3TBDMS,isomer #13	CCC(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	3350.9	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],3TBDMS,isomer #14	CCC(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	3349.6	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],3TBDMS,isomer #15	CCC(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	3350.9	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],3TBDMS,isomer #16	CCC(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	3351.4	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],3TBDMS,isomer #17	CCC(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	3348.1	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],3TBDMS,isomer #18	CCC(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	3344.3	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],3TBDMS,isomer #19	CCC(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	3351.8	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],3TBDMS,isomer #2	CCC(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	3381.2	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],3TBDMS,isomer #20	CCC(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	3338.6	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],3TBDMS,isomer #3	CCC(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	3377.4	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],3TBDMS,isomer #4	CCC(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	3372.2	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],3TBDMS,isomer #5	CCC(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	3410.2	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],3TBDMS,isomer #6	CCC(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	3410.1	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],3TBDMS,isomer #7	CCC(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	3396.6	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],3TBDMS,isomer #8	CCC(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	3401.9	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],3TBDMS,isomer #9	CCC(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	3397.9	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],4TBDMS,isomer #1	CCC(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	3521.8	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],4TBDMS,isomer #10	CCC(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	3498.6	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],4TBDMS,isomer #11	CCC(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	3492.6	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],4TBDMS,isomer #12	CCC(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	3492.0	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],4TBDMS,isomer #13	CCC(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	3486.7	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],4TBDMS,isomer #14	CCC(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	3489.0	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],4TBDMS,isomer #15	CCC(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	3462.0	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],4TBDMS,isomer #2	CCC(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	3525.6	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],4TBDMS,isomer #3	CCC(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	3507.8	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],4TBDMS,isomer #4	CCC(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	3499.4	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],4TBDMS,isomer #5	CCC(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	3502.0	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],4TBDMS,isomer #6	CCC(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	3497.5	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],4TBDMS,isomer #7	CCC(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	3518.7	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],4TBDMS,isomer #8	CCC(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	3515.1	Semi standard non polar	33892256
(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],4TBDMS,isomer #9	CCC(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	3517.2	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 - (2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside] GC-MS (Non-derivatized) - 70eV, Positive	splash10-0k9i-9078000000-69c5998309bc75ddc728	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside] GC-MS (4 TMS) - 70eV, Positive	splash10-0006-5231039000-e21cae563d24890fedfa	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside] GC-MS (TBDMS_3_17) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside] GC-MS (TBDMS_4_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside] GC-MS (TBDMS_4_11) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside] GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside] GC-MS ("(2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside],3TBDMS,#17" 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 - (2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside] 10V, Positive-QTOF	splash10-0kxr-9025000000-c6bd36c9a6cfae303ae8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside] 20V, Positive-QTOF	splash10-0a6r-9010000000-1803314bfb5b32e85a57	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside] 40V, Positive-QTOF	splash10-0a6r-9100000000-898a966d07a2f99bb132	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside] 10V, Negative-QTOF	splash10-01bi-5429000000-dfe60bd7c898eea68f01	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside] 20V, Negative-QTOF	splash10-00di-9633000000-77373f597ac56355e569	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside] 40V, Negative-QTOF	splash10-0ab9-9200000000-afbe59cc7ca72af64fe0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside] 10V, Negative-QTOF	splash10-014i-0019000000-b07b30fed49fd3467fa7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside] 20V, Negative-QTOF	splash10-03dr-7952000000-c158e6a53253bdd82c3e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside] 40V, Negative-QTOF	splash10-0pbd-9620000000-6e40b01fcd25879d1f2c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside] 10V, Positive-QTOF	splash10-014i-0329000000-076976faa881aa7f2b2a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside] 20V, Positive-QTOF	splash10-07vj-6942000000-98d250d7af55f4237ab8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside] 40V, Positive-QTOF	splash10-0a4l-9400000000-804a2fb397146c1d59db	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

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

FDB021163

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

131753087

PDB ID

Not Available

ChEBI ID

168098

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 (2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside] (HMDB0041255)

MOL for HMDB0041255 ((2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside])

3D MOL for HMDB0041255 ((2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside])

3D SDF for HMDB0041255 ((2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside])

3D-SDF for HMDB0041255 ((2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside])

PDB for HMDB0041255 ((2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside])

3D PDB for HMDB0041255 ((2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside])

SMILES for HMDB0041255 ((2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside])

INCHI for HMDB0041255 ((2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside])

Structure for HMDB0041255 ((2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside])

3D Structure for HMDB0041255 ((2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside])

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra