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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:30:11 UTC

Update Date

2022-03-07 02:56:24 UTC

HMDB ID

HMDB0039953

Secondary Accession Numbers

HMDB39953

Metabolite Identification

Common Name

1-(3-Methylbutanoyl)-6-apiosylglucose

Description

1-(3-Methylbutanoyl)-6-apiosylglucose belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review a small amount of articles have been published on 1-(3-Methylbutanoyl)-6-apiosylglucose.

Structure

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


  Mrv0541 02241210022D          

 27 28  0  0  0  0            999 V2000
   -0.5965    1.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5965    0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1181   -0.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1607   -1.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959   -1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0251   -2.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4425   -2.8241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2139   -1.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6312   -1.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3097   -1.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3097   -0.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0243    0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7376   -0.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7376    1.4196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0243    1.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3097    1.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3097    2.2442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6312   -3.1677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8388   -2.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098   -2.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376   -3.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5965    2.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5965    3.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1181    2.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341    2.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5488    2.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341    3.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END

HMDB0039953
     RDKit          3D
1-(3-Methylbutanoyl)-6-apiosylglucose
 55 56  0  0  0  0  0  0  0  0999 V2000
   -6.0696    1.9967   -1.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4784    1.0864   -0.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9577   -0.2598   -0.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4084    0.9525    0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1488    0.3907    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0775    0.0874   -1.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0228    0.1749    0.8004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8234   -0.3481    0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859    0.4596    0.6439 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4879    0.0191    0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076    0.8519   -0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4702    0.3759   -0.7813 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3215    0.4354    0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9160   -0.7986    0.5387 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0978   -0.5812    1.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7291    0.5892    0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6729    0.2359   -0.4451 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3910    1.5413    1.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4724    0.9140    2.0873 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5514    1.2476   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6771    1.1134   -1.5636 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066   -1.4298    0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3768   -1.6184   -1.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4701   -2.3241    0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1480   -3.5638    0.7753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119   -1.7248    0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7555   -2.4788    0.7345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9742    2.5116   -1.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3640    2.7515   -1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6524    1.4295   -2.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3601    1.5573    0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0676   -0.9074   -0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2311   -0.7094   -1.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9448   -0.0753   -1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1899    1.9559    0.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8161    0.3494    1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9467   -0.5525   -0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0401    0.3001    1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821    0.7776   -1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1479    1.9128   -0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9284    0.8790    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7295   -1.5048    1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9779   -0.3603    2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0271   -0.6855   -0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6914    1.8527    2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7927    2.3972    0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8775    1.4687    2.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4136    2.2953    0.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2288    0.2634   -1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210   -1.8390    1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7643   -2.5090   -1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8494   -2.4954   -0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9831   -4.0491    0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4182   -1.6496    2.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2448   -2.7089    1.5594 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
  5  6  2  0
  5  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
 16 17  1  0
 16 18  1  0
 18 19  1  0
 16 20  1  0
 20 21  1  0
 10 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26  8  1  0
 20 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  8 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 13 41  1  0
 15 42  1  0
 15 43  1  0
 17 44  1  0
 18 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
 27 55  1  0
M  END


  Mrv0541 02241210022D          

 27 28  0  0  0  0            999 V2000
   -0.5965    1.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5965    0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1181   -0.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1607   -1.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959   -1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0251   -2.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4425   -2.8241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2139   -1.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6312   -1.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3097   -1.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3097   -0.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0243    0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7376   -0.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7376    1.4196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0243    1.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3097    1.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3097    2.2442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6312   -3.1677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8388   -2.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098   -2.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376   -3.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5965    2.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5965    3.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1181    2.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341    2.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5488    2.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341    3.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039953

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O11/c1-7(2)3-9(18)27-14-12(21)11(20)10(19)8(26-14)4-24-15-13(22)16(23,5-17)6-25-15/h7-8,10-15,17,19-23H,3-6H2,1-2H3

> <INCHI_KEY>
ZIEQNJFDWXPCBV-UHFFFAOYSA-N

> <FORMULA>
C16H28O11

> <MOLECULAR_WEIGHT>
396.3869

> <EXACT_MASS>
396.163161738

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
38.88227691773102

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.95

> <JCHEM_LOGP>
-2.3357892593333336

> <ALOGPS_LOGS>
-0.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.309253381784497

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.700474155746646

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1423790163389214

> <JCHEM_POLAR_SURFACE_AREA>
175.37

> <JCHEM_REFRACTIVITY>
85.52159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.93e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039953
     RDKit          3D
1-(3-Methylbutanoyl)-6-apiosylglucose
 55 56  0  0  0  0  0  0  0  0999 V2000
   -6.0696    1.9967   -1.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4784    1.0864   -0.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9577   -0.2598   -0.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4084    0.9525    0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1488    0.3907    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0775    0.0874   -1.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0228    0.1749    0.8004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8234   -0.3481    0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859    0.4596    0.6439 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4879    0.0191    0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076    0.8519   -0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4702    0.3759   -0.7813 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3215    0.4354    0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9160   -0.7986    0.5387 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0978   -0.5812    1.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7291    0.5892    0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6729    0.2359   -0.4451 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3910    1.5413    1.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4724    0.9140    2.0873 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5514    1.2476   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6771    1.1134   -1.5636 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066   -1.4298    0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3768   -1.6184   -1.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4701   -2.3241    0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1480   -3.5638    0.7753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119   -1.7248    0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7555   -2.4788    0.7345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9742    2.5116   -1.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3640    2.7515   -1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6524    1.4295   -2.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3601    1.5573    0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0676   -0.9074   -0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2311   -0.7094   -1.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9448   -0.0753   -1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1899    1.9559    0.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8161    0.3494    1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9467   -0.5525   -0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0401    0.3001    1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821    0.7776   -1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1479    1.9128   -0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9284    0.8790    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7295   -1.5048    1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9779   -0.3603    2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0271   -0.6855   -0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6914    1.8527    2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7927    2.3972    0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8775    1.4687    2.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4136    2.2953    0.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2288    0.2634   -1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210   -1.8390    1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7643   -2.5090   -1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8494   -2.4954   -0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9831   -4.0491    0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4182   -1.6496    2.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2448   -2.7089    1.5594 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
  5  6  2  0
  5  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
 16 17  1  0
 16 18  1  0
 18 19  1  0
 16 20  1  0
 20 21  1  0
 10 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26  8  1  0
 20 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  8 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 13 41  1  0
 15 42  1  0
 15 43  1  0
 17 44  1  0
 18 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
 27 55  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -1.113   1.880   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.113   0.341   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.220  -0.428   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.300  -1.965   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.672  -2.665   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.914  -4.184   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.826  -5.272   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.133  -3.053   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.045  -1.965   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -2.445  -1.965   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.445  -0.428   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.779   0.341   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.110  -0.428   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -5.110   2.650   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.779   1.880   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.445   2.650   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.445   4.189   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       3.045  -5.913   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.432  -4.425   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.872  -4.977   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.110  -6.498   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.113   4.959   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.113   6.498   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.220   4.189   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.557   4.959   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.891   4.189   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.557   6.498   0.000  0.00  0.00           C+0
CONECT    1    2   16                                                       
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7   19                                                  
CONECT    7    6                                                            
CONECT    8    9   19                                                       
CONECT    9    5    8                                                       
CONECT   10   11                                                            
CONECT   11    2   10   12                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12                                                            
CONECT   14   15                                                            
CONECT   15   12   14   16                                                  
CONECT   16    1   15   17                                                  
CONECT   17   16   22                                                       
CONECT   18   19                                                            
CONECT   19    6    8   18   20                                             
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   17   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0039953
HETATM    1  C1  UNL     1      -6.070   1.997  -1.589  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.478   1.086  -0.451  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.958  -0.260  -0.950  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.408   0.952   0.585  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.149   0.391   0.033  1.00  0.00           C  
HETATM    6  O1  UNL     1      -4.077   0.087  -1.193  1.00  0.00           O  
HETATM    7  O2  UNL     1      -3.023   0.175   0.800  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.823  -0.348   0.327  1.00  0.00           C  
HETATM    9  O3  UNL     1      -0.786   0.460   0.644  1.00  0.00           O  
HETATM   10  C7  UNL     1       0.488   0.019   0.448  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.208   0.852  -0.632  1.00  0.00           C  
HETATM   12  O4  UNL     1       2.470   0.376  -0.781  1.00  0.00           O  
HETATM   13  C9  UNL     1       3.321   0.435   0.284  1.00  0.00           C  
HETATM   14  O5  UNL     1       3.916  -0.799   0.539  1.00  0.00           O  
HETATM   15  C10 UNL     1       5.098  -0.581   1.194  1.00  0.00           C  
HETATM   16  C11 UNL     1       5.729   0.589   0.496  1.00  0.00           C  
HETATM   17  O6  UNL     1       6.673   0.236  -0.445  1.00  0.00           O  
HETATM   18  C12 UNL     1       6.391   1.541   1.473  1.00  0.00           C  
HETATM   19  O7  UNL     1       7.472   0.914   2.087  1.00  0.00           O  
HETATM   20  C13 UNL     1       4.551   1.248  -0.168  1.00  0.00           C  
HETATM   21  O8  UNL     1       4.677   1.113  -1.564  1.00  0.00           O  
HETATM   22  C14 UNL     1       0.707  -1.430   0.233  1.00  0.00           C  
HETATM   23  O9  UNL     1       1.377  -1.618  -1.010  1.00  0.00           O  
HETATM   24  C15 UNL     1      -0.470  -2.324   0.186  1.00  0.00           C  
HETATM   25  O10 UNL     1      -0.148  -3.564   0.775  1.00  0.00           O  
HETATM   26  C16 UNL     1      -1.612  -1.725   0.974  1.00  0.00           C  
HETATM   27  O11 UNL     1      -2.756  -2.479   0.735  1.00  0.00           O  
HETATM   28  H1  UNL     1      -6.974   2.512  -1.952  1.00  0.00           H  
HETATM   29  H2  UNL     1      -5.364   2.751  -1.218  1.00  0.00           H  
HETATM   30  H3  UNL     1      -5.652   1.429  -2.453  1.00  0.00           H  
HETATM   31  H4  UNL     1      -7.360   1.557   0.054  1.00  0.00           H  
HETATM   32  H5  UNL     1      -7.068  -0.907  -0.047  1.00  0.00           H  
HETATM   33  H6  UNL     1      -6.231  -0.709  -1.629  1.00  0.00           H  
HETATM   34  H7  UNL     1      -7.945  -0.075  -1.439  1.00  0.00           H  
HETATM   35  H8  UNL     1      -5.190   1.956   0.998  1.00  0.00           H  
HETATM   36  H9  UNL     1      -5.816   0.349   1.418  1.00  0.00           H  
HETATM   37  H10 UNL     1      -1.947  -0.552  -0.760  1.00  0.00           H  
HETATM   38  H11 UNL     1       1.040   0.300   1.400  1.00  0.00           H  
HETATM   39  H12 UNL     1       0.682   0.778  -1.590  1.00  0.00           H  
HETATM   40  H13 UNL     1       1.148   1.913  -0.313  1.00  0.00           H  
HETATM   41  H14 UNL     1       2.928   0.879   1.208  1.00  0.00           H  
HETATM   42  H15 UNL     1       5.730  -1.505   1.041  1.00  0.00           H  
HETATM   43  H16 UNL     1       4.978  -0.360   2.267  1.00  0.00           H  
HETATM   44  H17 UNL     1       7.027  -0.685  -0.331  1.00  0.00           H  
HETATM   45  H18 UNL     1       5.691   1.853   2.284  1.00  0.00           H  
HETATM   46  H19 UNL     1       6.793   2.397   0.902  1.00  0.00           H  
HETATM   47  H20 UNL     1       7.877   1.469   2.775  1.00  0.00           H  
HETATM   48  H21 UNL     1       4.414   2.295   0.135  1.00  0.00           H  
HETATM   49  H22 UNL     1       4.229   0.263  -1.818  1.00  0.00           H  
HETATM   50  H23 UNL     1       1.421  -1.839   1.006  1.00  0.00           H  
HETATM   51  H24 UNL     1       1.764  -2.509  -1.060  1.00  0.00           H  
HETATM   52  H25 UNL     1      -0.849  -2.495  -0.847  1.00  0.00           H  
HETATM   53  H26 UNL     1      -0.983  -4.049   0.996  1.00  0.00           H  
HETATM   54  H27 UNL     1      -1.418  -1.650   2.044  1.00  0.00           H  
HETATM   55  H28 UNL     1      -3.245  -2.709   1.559  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    4   31
CONECT    3   32   33   34
CONECT    4    5   35   36
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   26   37
CONECT    9   10
CONECT   10   11   22   38
CONECT   11   12   39   40
CONECT   12   13
CONECT   13   14   20   41
CONECT   14   15
CONECT   15   16   42   43
CONECT   16   17   18   20
CONECT   17   44
CONECT   18   19   45   46
CONECT   19   47
CONECT   20   21   48
CONECT   21   49
CONECT   22   23   24   50
CONECT   23   51
CONECT   24   25   26   52
CONECT   25   53
CONECT   26   27   54
CONECT   27   55
END

HMDB0039953
     RDKit          3D
1-(3-Methylbutanoyl)-6-apiosylglucose
 55 56  0  0  0  0  0  0  0  0999 V2000
   -6.0696    1.9967   -1.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4784    1.0864   -0.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9577   -0.2598   -0.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4084    0.9525    0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1488    0.3907    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0775    0.0874   -1.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0228    0.1749    0.8004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8234   -0.3481    0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859    0.4596    0.6439 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4879    0.0191    0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076    0.8519   -0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4702    0.3759   -0.7813 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3215    0.4354    0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9160   -0.7986    0.5387 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0978   -0.5812    1.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7291    0.5892    0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6729    0.2359   -0.4451 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3910    1.5413    1.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4724    0.9140    2.0873 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5514    1.2476   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6771    1.1134   -1.5636 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066   -1.4298    0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3768   -1.6184   -1.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4701   -2.3241    0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1480   -3.5638    0.7753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119   -1.7248    0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7555   -2.4788    0.7345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9742    2.5116   -1.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3640    2.7515   -1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6524    1.4295   -2.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3601    1.5573    0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0676   -0.9074   -0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2311   -0.7094   -1.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9448   -0.0753   -1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1899    1.9559    0.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8161    0.3494    1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9467   -0.5525   -0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0401    0.3001    1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821    0.7776   -1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1479    1.9128   -0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9284    0.8790    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7295   -1.5048    1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9779   -0.3603    2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0271   -0.6855   -0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6914    1.8527    2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7927    2.3972    0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8775    1.4687    2.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4136    2.2953    0.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2288    0.2634   -1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210   -1.8390    1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7643   -2.5090   -1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8494   -2.4954   -0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9831   -4.0491    0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4182   -1.6496    2.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2448   -2.7089    1.5594 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
  5  6  2  0
  5  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
 16 17  1  0
 16 18  1  0
 18 19  1  0
 16 20  1  0
 20 21  1  0
 10 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26  8  1  0
 20 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  8 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 13 41  1  0
 15 42  1  0
 15 43  1  0
 17 44  1  0
 18 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
 27 55  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 3-methylbutanoic acid	Generator

Chemical Formula

C₁₆H₂₈O₁₁

Average Molecular Weight

396.3869

Monoisotopic Molecular Weight

396.163161738

IUPAC Name

6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 3-methylbutanoate

Traditional Name

6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 3-methylbutanoate

CAS Registry Number

467242-31-5

SMILES

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

InChI Identifier

InChI=1S/C16H28O11/c1-7(2)3-9(18)27-14-12(21)11(20)10(19)8(26-14)4-24-15-13(22)16(23,5-17)6-25-15/h7-8,10-15,17,19-23H,3-6H2,1-2H3

InChI Key

ZIEQNJFDWXPCBV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Disaccharide
Glycosyl compound
O-glycosyl compound
Fatty acid ester
Oxane
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid derivative
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0039953)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039953)

Source

Endogenous

Endogenous (HMDB: HMDB0039953)

Plant

Coffea (HMDB: HMDB0039953)

Animal

Animal (HMDB: HMDB0039953)

Exogenous

Food

Food (HMDB: HMDB0039953)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Exogenous (HMDB: HMDB0039953)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0039953)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0039953)

Lipid metabolism pathway (HMDB: HMDB0039953)

Biochemical process

Lipid transport (HMDB: HMDB0039953)

Role

Biological role

Energy source (HMDB: HMDB0039953)

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	79.3 g/L	ALOGPS
logP	-2	ALOGPS
logP	-2.3	ChemAxon
logS	-0.7	ALOGPS
pKa (Strongest Acidic)	11.7	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	175.37 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	85.52 m³·mol⁻¹	ChemAxon
Polarizability	38.88 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]+	189.247	31661259
DarkChem	[M-H]-	181.3	31661259
DeepCCS	[M+H]+	191.637	30932474
DeepCCS	[M-H]-	189.087	30932474
DeepCCS	[M-2H]-	223.163	30932474
DeepCCS	[M+Na]+	198.978	30932474
AllCCS	[M+H]+	190.1	32859911
AllCCS	[M+H-H2O]+	187.7	32859911
AllCCS	[M+NH4]+	192.2	32859911
AllCCS	[M+Na]+	192.9	32859911
AllCCS	[M-H]-	190.5	32859911
AllCCS	[M+Na-2H]-	191.0	32859911
AllCCS	[M+HCOO]-	191.6	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.	2.61 minutes	32390414
Predicted by Siyang on May 30, 2022	10.6946 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.01 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	237.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1283.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	199.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	70.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	168.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	55.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	292.2 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	337.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	307.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	652.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	127.0 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	992.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	207.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	215.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	370.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	255.3 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	221.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(3-Methylbutanoyl)-6-apiosylglucose	CC(C)CC(=O)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O	3185.0	Standard polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose	CC(C)CC(=O)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O	2971.8	Standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose	CC(C)CC(=O)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O	3018.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-(3-Methylbutanoyl)-6-apiosylglucose,1TMS,isomer #1	CC(C)CC(=O)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C(O)C1O	2973.5	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,1TMS,isomer #2	CC(C)CC(=O)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C(O)C1O	2912.0	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,1TMS,isomer #3	CC(C)CC(=O)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C(O)C1O	2949.4	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,1TMS,isomer #4	CC(C)CC(=O)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C(O)C1O	2921.5	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,1TMS,isomer #5	CC(C)CC(=O)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O[Si](C)(C)C)C1O	2907.3	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,1TMS,isomer #6	CC(C)CC(=O)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O[Si](C)(C)C	2923.4	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,2TMS,isomer #1	CC(C)CC(=O)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C(O)C1O	2903.0	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,2TMS,isomer #10	CC(C)CC(=O)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2901.6	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,2TMS,isomer #11	CC(C)CC(=O)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2887.2	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,2TMS,isomer #12	CC(C)CC(=O)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2912.3	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,2TMS,isomer #13	CC(C)CC(=O)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2863.4	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,2TMS,isomer #14	CC(C)CC(=O)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2886.6	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,2TMS,isomer #15	CC(C)CC(=O)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2873.2	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,2TMS,isomer #2	CC(C)CC(=O)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	2937.8	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,2TMS,isomer #3	CC(C)CC(=O)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	2942.3	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,2TMS,isomer #4	CC(C)CC(=O)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	2931.5	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,2TMS,isomer #5	CC(C)CC(=O)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	2943.9	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,2TMS,isomer #6	CC(C)CC(=O)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	2881.0	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,2TMS,isomer #7	CC(C)CC(=O)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	2861.7	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,2TMS,isomer #8	CC(C)CC(=O)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	2863.1	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,2TMS,isomer #9	CC(C)CC(=O)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	2868.5	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,3TMS,isomer #1	CC(C)CC(=O)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	2856.6	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,3TMS,isomer #10	CC(C)CC(=O)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2894.0	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,3TMS,isomer #11	CC(C)CC(=O)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2845.3	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,3TMS,isomer #12	CC(C)CC(=O)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2837.2	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,3TMS,isomer #13	CC(C)CC(=O)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2852.0	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,3TMS,isomer #14	CC(C)CC(=O)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2824.1	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,3TMS,isomer #15	CC(C)CC(=O)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2861.1	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,3TMS,isomer #16	CC(C)CC(=O)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2831.6	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,3TMS,isomer #17	CC(C)CC(=O)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2834.9	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,3TMS,isomer #18	CC(C)CC(=O)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2870.7	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,3TMS,isomer #19	CC(C)CC(=O)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2841.8	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,3TMS,isomer #2	CC(C)CC(=O)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	2873.9	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,3TMS,isomer #20	CC(C)CC(=O)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2880.1	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,3TMS,isomer #3	CC(C)CC(=O)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	2866.2	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,3TMS,isomer #4	CC(C)CC(=O)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	2873.7	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,3TMS,isomer #5	CC(C)CC(=O)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2896.0	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,3TMS,isomer #6	CC(C)CC(=O)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2877.7	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,3TMS,isomer #7	CC(C)CC(=O)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2898.0	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,3TMS,isomer #8	CC(C)CC(=O)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2894.4	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,3TMS,isomer #9	CC(C)CC(=O)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2923.5	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,4TMS,isomer #1	CC(C)CC(=O)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	2804.7	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,4TMS,isomer #10	CC(C)CC(=O)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	2881.6	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,4TMS,isomer #11	CC(C)CC(=O)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	2771.6	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,4TMS,isomer #12	CC(C)CC(=O)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	2833.7	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,4TMS,isomer #13	CC(C)CC(=O)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	2769.6	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,4TMS,isomer #14	CC(C)CC(=O)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	2821.9	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,4TMS,isomer #15	CC(C)CC(=O)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	2830.1	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,4TMS,isomer #2	CC(C)CC(=O)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	2791.3	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,4TMS,isomer #3	CC(C)CC(=O)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	2812.9	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,4TMS,isomer #4	CC(C)CC(=O)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	2807.6	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,4TMS,isomer #5	CC(C)CC(=O)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	2856.1	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,4TMS,isomer #6	CC(C)CC(=O)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	2805.4	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,4TMS,isomer #7	CC(C)CC(=O)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	2824.1	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,4TMS,isomer #8	CC(C)CC(=O)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	2882.2	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,4TMS,isomer #9	CC(C)CC(=O)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	2822.1	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,5TMS,isomer #1	CC(C)CC(=O)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	2780.4	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,5TMS,isomer #2	CC(C)CC(=O)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	2812.4	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,5TMS,isomer #3	CC(C)CC(=O)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	2774.3	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,5TMS,isomer #4	CC(C)CC(=O)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	2783.4	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,5TMS,isomer #5	CC(C)CC(=O)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	2798.9	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,5TMS,isomer #6	CC(C)CC(=O)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	2747.6	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,6TMS,isomer #1	CC(C)CC(=O)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	2766.2	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,1TBDMS,isomer #1	CC(C)CC(=O)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	3206.8	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,1TBDMS,isomer #2	CC(C)CC(=O)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	3140.9	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,1TBDMS,isomer #3	CC(C)CC(=O)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3177.3	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,1TBDMS,isomer #4	CC(C)CC(=O)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3152.9	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,1TBDMS,isomer #5	CC(C)CC(=O)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3151.6	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,1TBDMS,isomer #6	CC(C)CC(=O)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3162.3	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,2TBDMS,isomer #1	CC(C)CC(=O)OC1OC(COC2OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	3348.4	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,2TBDMS,isomer #10	CC(C)CC(=O)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3331.8	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,2TBDMS,isomer #11	CC(C)CC(=O)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3338.6	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,2TBDMS,isomer #12	CC(C)CC(=O)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3337.6	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,2TBDMS,isomer #13	CC(C)CC(=O)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3329.2	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,2TBDMS,isomer #14	CC(C)CC(=O)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3337.7	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,2TBDMS,isomer #15	CC(C)CC(=O)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3334.1	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,2TBDMS,isomer #2	CC(C)CC(=O)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3385.4	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,2TBDMS,isomer #3	CC(C)CC(=O)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3375.4	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,2TBDMS,isomer #4	CC(C)CC(=O)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3375.4	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,2TBDMS,isomer #5	CC(C)CC(=O)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3379.3	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,2TBDMS,isomer #6	CC(C)CC(=O)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3325.2	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,2TBDMS,isomer #7	CC(C)CC(=O)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3315.8	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,2TBDMS,isomer #8	CC(C)CC(=O)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3316.3	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,2TBDMS,isomer #9	CC(C)CC(=O)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3321.8	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,3TBDMS,isomer #1	CC(C)CC(=O)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	3526.1	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,3TBDMS,isomer #10	CC(C)CC(=O)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	3558.9	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,3TBDMS,isomer #11	CC(C)CC(=O)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	3500.3	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,3TBDMS,isomer #12	CC(C)CC(=O)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	3507.1	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,3TBDMS,isomer #13	CC(C)CC(=O)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	3498.8	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,3TBDMS,isomer #14	CC(C)CC(=O)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	3511.5	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,3TBDMS,isomer #15	CC(C)CC(=O)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	3533.1	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,3TBDMS,isomer #16	CC(C)CC(=O)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	3512.2	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,3TBDMS,isomer #17	CC(C)CC(=O)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	3499.3	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,3TBDMS,isomer #18	CC(C)CC(=O)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	3529.1	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,3TBDMS,isomer #19	CC(C)CC(=O)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	3507.4	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,3TBDMS,isomer #2	CC(C)CC(=O)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	3523.8	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,3TBDMS,isomer #20	CC(C)CC(=O)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	3531.5	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,3TBDMS,isomer #3	CC(C)CC(=O)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	3528.1	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,3TBDMS,isomer #4	CC(C)CC(=O)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	3525.1	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,3TBDMS,isomer #5	CC(C)CC(=O)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	3548.6	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,3TBDMS,isomer #6	CC(C)CC(=O)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	3554.0	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,3TBDMS,isomer #7	CC(C)CC(=O)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	3547.0	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,3TBDMS,isomer #8	CC(C)CC(=O)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	3553.0	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,3TBDMS,isomer #9	CC(C)CC(=O)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	3582.4	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,4TBDMS,isomer #1	CC(C)CC(=O)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	3690.4	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,4TBDMS,isomer #10	CC(C)CC(=O)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	3728.2	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,4TBDMS,isomer #11	CC(C)CC(=O)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	3678.0	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,4TBDMS,isomer #12	CC(C)CC(=O)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	3706.8	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,4TBDMS,isomer #13	CC(C)CC(=O)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	3674.3	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,4TBDMS,isomer #14	CC(C)CC(=O)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	3711.0	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,4TBDMS,isomer #15	CC(C)CC(=O)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	3679.3	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,4TBDMS,isomer #2	CC(C)CC(=O)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	3705.6	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,4TBDMS,isomer #3	CC(C)CC(=O)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	3686.9	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,4TBDMS,isomer #4	CC(C)CC(=O)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	3693.3	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,4TBDMS,isomer #5	CC(C)CC(=O)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	3723.5	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,4TBDMS,isomer #6	CC(C)CC(=O)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	3692.5	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,4TBDMS,isomer #7	CC(C)CC(=O)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	3707.3	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,4TBDMS,isomer #8	CC(C)CC(=O)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	3736.7	Semi standard non polar	33892256
1-(3-Methylbutanoyl)-6-apiosylglucose,4TBDMS,isomer #9	CC(C)CC(=O)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	3705.8	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 - 1-(3-Methylbutanoyl)-6-apiosylglucose GC-MS (Non-derivatized) - 70eV, Positive	splash10-00n0-9058000000-6131f13b60fd636959e3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(3-Methylbutanoyl)-6-apiosylglucose GC-MS (4 TMS) - 70eV, Positive	splash10-060r-6205049000-4b0d5ab365845c34ec52	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(3-Methylbutanoyl)-6-apiosylglucose GC-MS (TBDMS_3_17) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(3-Methylbutanoyl)-6-apiosylglucose GC-MS (TBDMS_4_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(3-Methylbutanoyl)-6-apiosylglucose GC-MS (TBDMS_4_11) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(3-Methylbutanoyl)-6-apiosylglucose GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(3-Methylbutanoyl)-6-apiosylglucose GC-MS ("1-(3-Methylbutanoyl)-6-apiosylglucose,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 - 1-(3-Methylbutanoyl)-6-apiosylglucose 10V, Positive-QTOF	splash10-0f9j-8859000000-5cd5f33cbb3c12b25a4c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3-Methylbutanoyl)-6-apiosylglucose 20V, Positive-QTOF	splash10-0k9l-9421000000-87f2b429d2e39f72c85d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3-Methylbutanoyl)-6-apiosylglucose 40V, Positive-QTOF	splash10-0pbc-9710000000-3466921d92a92a0ed150	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3-Methylbutanoyl)-6-apiosylglucose 10V, Negative-QTOF	splash10-001i-9624000000-e90d9c7ca618e16d758c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3-Methylbutanoyl)-6-apiosylglucose 20V, Negative-QTOF	splash10-0ue9-4932000000-a5a7e8dfd976e6139a4f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3-Methylbutanoyl)-6-apiosylglucose 40V, Negative-QTOF	splash10-0f89-8910000000-5711dc81c1ca8460f7a4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3-Methylbutanoyl)-6-apiosylglucose 10V, Negative-QTOF	splash10-0002-4249000000-330a9a6a3effbf850793	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3-Methylbutanoyl)-6-apiosylglucose 20V, Negative-QTOF	splash10-0gzc-9542000000-695ca4e2cf91c0aa577c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3-Methylbutanoyl)-6-apiosylglucose 40V, Negative-QTOF	splash10-0aor-9200000000-869a9b9f4000d3832214	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3-Methylbutanoyl)-6-apiosylglucose 10V, Positive-QTOF	splash10-0002-0339000000-72a99eb3bb8c82fc16f6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3-Methylbutanoyl)-6-apiosylglucose 20V, Positive-QTOF	splash10-0006-9602000000-c77ac51c3a3df5face23	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3-Methylbutanoyl)-6-apiosylglucose 40V, Positive-QTOF	splash10-00kg-9601000000-4709a0713e606df251e7	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019616

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

74029760

PDB ID

Not Available

ChEBI ID

168368

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 1-(3-Methylbutanoyl)-6-apiosylglucose (HMDB0039953)

MOL for HMDB0039953 (1-(3-Methylbutanoyl)-6-apiosylglucose)

3D MOL for HMDB0039953 (1-(3-Methylbutanoyl)-6-apiosylglucose)

3D SDF for HMDB0039953 (1-(3-Methylbutanoyl)-6-apiosylglucose)

3D-SDF for HMDB0039953 (1-(3-Methylbutanoyl)-6-apiosylglucose)

PDB for HMDB0039953 (1-(3-Methylbutanoyl)-6-apiosylglucose)

3D PDB for HMDB0039953 (1-(3-Methylbutanoyl)-6-apiosylglucose)

SMILES for HMDB0039953 (1-(3-Methylbutanoyl)-6-apiosylglucose)

INCHI for HMDB0039953 (1-(3-Methylbutanoyl)-6-apiosylglucose)

Structure for HMDB0039953 (1-(3-Methylbutanoyl)-6-apiosylglucose)

3D Structure for HMDB0039953 (1-(3-Methylbutanoyl)-6-apiosylglucose)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra