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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:30:06 UTC

Update Date

2022-03-07 02:56:24 UTC

HMDB ID

HMDB0039952

Secondary Accession Numbers

HMDB39952

Metabolite Identification

Common Name

1-(3-Methyl-2-butenoyl)-6-apiosylglucose

Description

1-(3-Methyl-2-butenoyl)-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-Methyl-2-butenoyl)-6-apiosylglucose.

Structure

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


  Mrv0541 05061311322D          

 27 28  0  0  0  0            999 V2000
   -3.1960   -9.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3521   -8.8343    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
   -3.5316   -8.9205    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
   -3.3822   -7.4994    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
   -4.2027   -7.4132    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
   -2.7479   -5.4109    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
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  3  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  5  1  0  0  0  0
 16  6  1  0  0  0  0
 16 13  1  0  0  0  0
 17  5  1  0  0  0  0
 18  9  2  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 16  1  0  0  0  0
 24  4  1  0  0  0  0
 24 15  1  0  0  0  0
 25  6  1  0  0  0  0
 25 15  1  0  0  0  0
 26  8  1  0  0  0  0
 26 14  1  0  0  0  0
 27  9  1  0  0  0  0
 27 14  1  0  0  0  0
M  END

HMDB0039952
     RDKit          3D
1-(3-Methyl-2-butenoyl)-6-apiosylglucose
 53 54  0  0  0  0  0  0  0  0999 V2000
    6.5208    0.3329   -1.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7164    1.4146   -1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2383    2.8028   -1.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5602    1.2129   -0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0028   -0.1528   -0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6361   -1.1194   -0.9821 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8052   -0.4165    0.1245 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2324   -1.7078    0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0353   -1.6574   -0.5117 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0609   -1.0375    0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0141   -0.3931   -0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9257    0.1897    0.3282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9497    0.8055   -0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0061    2.1602   -0.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3153    2.5617   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1963    1.3919    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8350    1.4328    1.3096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2517    1.1995   -0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1721    2.2379   -0.9854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2649    0.2075    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2011   -0.4478    1.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5004   -2.1354    1.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4686   -1.6707    2.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6605   -2.7834    1.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170   -4.1423    1.5499 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9614   -2.0792    1.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9874   -2.9157    2.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9872   -0.1730   -2.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8608   -0.4214   -1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4443    0.7442   -2.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0352    2.9956   -0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6885    2.9628   -2.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3928    3.5289   -1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0315    2.0323   -0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446   -2.4895   -0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5220   -0.2602    0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5234   -1.1101   -1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5449    0.3961   -1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7668    0.6677   -1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5813    3.0426   -1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4269    3.3715    0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6816    2.2689    1.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7223    1.1171   -1.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7234    0.2042   -0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0776    2.7216   -1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5876   -0.5420   -0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1057    0.1991    1.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9626   -2.8805    0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0025   -2.4773    2.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4295   -2.7361    2.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6430   -4.4295    1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900   -1.1858    2.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -2.8379    1.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  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
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  8 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 13 39  1  0
 15 40  1  0
 15 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
M  END


  Mrv0541 05061311322D          

 27 28  0  0  0  0            999 V2000
   -3.1960   -9.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3521   -8.8343    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
   -3.5316   -8.9205    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
   -3.3822   -7.4994    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
   -4.2027   -7.4132    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
   -2.7479   -5.4109    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
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  3  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  5  1  0  0  0  0
 16  6  1  0  0  0  0
 16 13  1  0  0  0  0
 17  5  1  0  0  0  0
 18  9  2  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 16  1  0  0  0  0
 24  4  1  0  0  0  0
 24 15  1  0  0  0  0
 25  6  1  0  0  0  0
 25 15  1  0  0  0  0
 26  8  1  0  0  0  0
 26 14  1  0  0  0  0
 27  9  1  0  0  0  0
 27 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039952

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H26O11/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/h3,8,10-15,17,19-23H,4-6H2,1-2H3

> <INCHI_KEY>
MVLVZZLLWUAMRM-UHFFFAOYSA-N

> <FORMULA>
C16H26O11

> <MOLECULAR_WEIGHT>
394.371

> <EXACT_MASS>
394.147511674

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
38.137038288695145

> <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-methylbut-2-enoate

> <ALOGPS_LOGP>
-1.80

> <JCHEM_LOGP>
-2.1482902610000005

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.308986060782718

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.700336546035096

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1423790163389214

> <JCHEM_POLAR_SURFACE_AREA>
175.36999999999998

> <JCHEM_REFRACTIVITY>
86.34830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.59e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039952
     RDKit          3D
1-(3-Methyl-2-butenoyl)-6-apiosylglucose
 53 54  0  0  0  0  0  0  0  0999 V2000
    6.5208    0.3329   -1.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7164    1.4146   -1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2383    2.8028   -1.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5602    1.2129   -0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0028   -0.1528   -0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6361   -1.1194   -0.9821 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8052   -0.4165    0.1245 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2324   -1.7078    0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0353   -1.6574   -0.5117 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0609   -1.0375    0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0141   -0.3931   -0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9257    0.1897    0.3282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9497    0.8055   -0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0061    2.1602   -0.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3153    2.5617   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1963    1.3919    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8350    1.4328    1.3096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2517    1.1995   -0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1721    2.2379   -0.9854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2649    0.2075    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2011   -0.4478    1.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5004   -2.1354    1.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4686   -1.6707    2.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6605   -2.7834    1.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170   -4.1423    1.5499 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9614   -2.0792    1.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9874   -2.9157    2.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9872   -0.1730   -2.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8608   -0.4214   -1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4443    0.7442   -2.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0352    2.9956   -0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6885    2.9628   -2.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3928    3.5289   -1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0315    2.0323   -0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446   -2.4895   -0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5220   -0.2602    0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5234   -1.1101   -1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5449    0.3961   -1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7668    0.6677   -1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5813    3.0426   -1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4269    3.3715    0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6816    2.2689    1.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7223    1.1171   -1.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7234    0.2042   -0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0776    2.7216   -1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5876   -0.5420   -0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1057    0.1991    1.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9626   -2.8805    0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0025   -2.4773    2.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4295   -2.7361    2.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6430   -4.4295    1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900   -1.1858    2.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -2.8379    1.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  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
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  8 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 13 39  1  0
 15 40  1  0
 15 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 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      -5.966 -18.059   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.124 -16.491   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      -6.592 -16.652   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      -6.313 -13.999   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.287  -8.533   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.193  -9.778   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.566 -11.185   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.048  -3.330   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.035 -11.346   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.572  -4.795   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.802  -2.425   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.339  -1.601   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -7.845 -13.838   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -7.914  -7.126   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -9.724  -9.617   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -8.471 -12.431   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -6.512  -2.854   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.771  -1.281   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -5.477  -6.041   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -3.032  -4.795   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -5.129 -10.100   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -5.408 -12.753   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    7                                                            
CONECT    3    7    9                                                       
CONECT    4    8   24                                                       
CONECT    5   16   17                                                       
CONECT    6   16   25                                                       
CONECT    7    1    2    3                                                  
CONECT    8    4   10   26                                                  
CONECT    9    3   18   27                                                  
CONECT   10    8   11   19                                                  
CONECT   11   10   12   20                                                  
CONECT   12   11   14   21                                                  
CONECT   13   15   16   22                                                  
CONECT   14   12   26   27                                                  
CONECT   15   13   24   25                                                  
CONECT   16    5    6   13   23                                             
CONECT   17    5                                                            
CONECT   18    9                                                            
CONECT   19   10                                                            
CONECT   20   11                                                            
CONECT   21   12                                                            
CONECT   22   13                                                            
CONECT   23   16                                                            
CONECT   24    4   15                                                       
CONECT   25    6   15                                                       
CONECT   26    8   14                                                       
CONECT   27    9   14                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0039952
HETATM    1  C1  UNL     1       6.521   0.333  -1.788  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.716   1.415  -1.184  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.238   2.803  -1.256  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.560   1.213  -0.584  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.003  -0.153  -0.489  1.00  0.00           C  
HETATM    6  O1  UNL     1       4.636  -1.119  -0.982  1.00  0.00           O  
HETATM    7  O2  UNL     1       2.805  -0.417   0.125  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.232  -1.708   0.239  1.00  0.00           C  
HETATM    9  O3  UNL     1       1.035  -1.657  -0.512  1.00  0.00           O  
HETATM   10  C7  UNL     1       0.061  -1.037   0.292  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.014  -0.393  -0.549  1.00  0.00           C  
HETATM   12  O4  UNL     1      -1.926   0.190   0.328  1.00  0.00           O  
HETATM   13  C9  UNL     1      -2.950   0.806  -0.384  1.00  0.00           C  
HETATM   14  O5  UNL     1      -3.006   2.160  -0.142  1.00  0.00           O  
HETATM   15  C10 UNL     1      -4.315   2.562  -0.150  1.00  0.00           C  
HETATM   16  C11 UNL     1      -5.196   1.392   0.073  1.00  0.00           C  
HETATM   17  O6  UNL     1      -5.835   1.433   1.310  1.00  0.00           O  
HETATM   18  C12 UNL     1      -6.252   1.200  -0.991  1.00  0.00           C  
HETATM   19  O7  UNL     1      -7.172   2.238  -0.985  1.00  0.00           O  
HETATM   20  C13 UNL     1      -4.265   0.207   0.027  1.00  0.00           C  
HETATM   21  O8  UNL     1      -4.201  -0.448   1.243  1.00  0.00           O  
HETATM   22  C14 UNL     1      -0.500  -2.135   1.171  1.00  0.00           C  
HETATM   23  O9  UNL     1      -1.469  -1.671   2.050  1.00  0.00           O  
HETATM   24  C15 UNL     1       0.661  -2.783   1.871  1.00  0.00           C  
HETATM   25  O10 UNL     1       0.717  -4.142   1.550  1.00  0.00           O  
HETATM   26  C16 UNL     1       1.961  -2.079   1.672  1.00  0.00           C  
HETATM   27  O11 UNL     1       2.987  -2.916   2.108  1.00  0.00           O  
HETATM   28  H1  UNL     1       5.987  -0.173  -2.631  1.00  0.00           H  
HETATM   29  H2  UNL     1       6.861  -0.421  -1.043  1.00  0.00           H  
HETATM   30  H3  UNL     1       7.444   0.744  -2.232  1.00  0.00           H  
HETATM   31  H4  UNL     1       7.035   2.996  -0.513  1.00  0.00           H  
HETATM   32  H5  UNL     1       6.689   2.963  -2.264  1.00  0.00           H  
HETATM   33  H6  UNL     1       5.393   3.529  -1.125  1.00  0.00           H  
HETATM   34  H7  UNL     1       4.031   2.032  -0.170  1.00  0.00           H  
HETATM   35  H8  UNL     1       2.845  -2.490  -0.214  1.00  0.00           H  
HETATM   36  H9  UNL     1       0.522  -0.260   0.918  1.00  0.00           H  
HETATM   37  H10 UNL     1      -1.523  -1.110  -1.214  1.00  0.00           H  
HETATM   38  H11 UNL     1      -0.545   0.396  -1.169  1.00  0.00           H  
HETATM   39  H12 UNL     1      -2.767   0.668  -1.468  1.00  0.00           H  
HETATM   40  H13 UNL     1      -4.581   3.043  -1.128  1.00  0.00           H  
HETATM   41  H14 UNL     1      -4.427   3.372   0.616  1.00  0.00           H  
HETATM   42  H15 UNL     1      -5.682   2.269   1.803  1.00  0.00           H  
HETATM   43  H16 UNL     1      -5.722   1.117  -1.960  1.00  0.00           H  
HETATM   44  H17 UNL     1      -6.723   0.204  -0.804  1.00  0.00           H  
HETATM   45  H18 UNL     1      -7.078   2.722  -1.855  1.00  0.00           H  
HETATM   46  H19 UNL     1      -4.588  -0.542  -0.728  1.00  0.00           H  
HETATM   47  H20 UNL     1      -4.106   0.199   1.992  1.00  0.00           H  
HETATM   48  H21 UNL     1      -0.963  -2.881   0.464  1.00  0.00           H  
HETATM   49  H22 UNL     1      -2.002  -2.477   2.337  1.00  0.00           H  
HETATM   50  H23 UNL     1       0.430  -2.736   2.974  1.00  0.00           H  
HETATM   51  H24 UNL     1       1.643  -4.429   1.427  1.00  0.00           H  
HETATM   52  H25 UNL     1       1.990  -1.186   2.344  1.00  0.00           H  
HETATM   53  H26 UNL     1       3.804  -2.838   1.579  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    4    4
CONECT    3   31   32   33
CONECT    4    5   34
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   26   35
CONECT    9   10
CONECT   10   11   22   36
CONECT   11   12   37   38
CONECT   12   13
CONECT   13   14   20   39
CONECT   14   15
CONECT   15   16   40   41
CONECT   16   17   18   20
CONECT   17   42
CONECT   18   19   43   44
CONECT   19   45
CONECT   20   21   46
CONECT   21   47
CONECT   22   23   24   48
CONECT   23   49
CONECT   24   25   26   50
CONECT   25   51
CONECT   26   27   52
CONECT   27   53
END

HMDB0039952
     RDKit          3D
1-(3-Methyl-2-butenoyl)-6-apiosylglucose
 53 54  0  0  0  0  0  0  0  0999 V2000
    6.5208    0.3329   -1.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7164    1.4146   -1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2383    2.8028   -1.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5602    1.2129   -0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0028   -0.1528   -0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6361   -1.1194   -0.9821 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8052   -0.4165    0.1245 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2324   -1.7078    0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0353   -1.6574   -0.5117 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0609   -1.0375    0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0141   -0.3931   -0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9257    0.1897    0.3282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9497    0.8055   -0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0061    2.1602   -0.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3153    2.5617   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1963    1.3919    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8350    1.4328    1.3096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2517    1.1995   -0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1721    2.2379   -0.9854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2649    0.2075    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2011   -0.4478    1.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5004   -2.1354    1.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4686   -1.6707    2.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6605   -2.7834    1.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170   -4.1423    1.5499 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9614   -2.0792    1.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9874   -2.9157    2.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9872   -0.1730   -2.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8608   -0.4214   -1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4443    0.7442   -2.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0352    2.9956   -0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6885    2.9628   -2.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3928    3.5289   -1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0315    2.0323   -0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446   -2.4895   -0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5220   -0.2602    0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5234   -1.1101   -1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5449    0.3961   -1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7668    0.6677   -1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5813    3.0426   -1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4269    3.3715    0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6816    2.2689    1.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7223    1.1171   -1.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7234    0.2042   -0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0776    2.7216   -1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5876   -0.5420   -0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1057    0.1991    1.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9626   -2.8805    0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0025   -2.4773    2.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4295   -2.7361    2.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6430   -4.4295    1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900   -1.1858    2.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -2.8379    1.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  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
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  8 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 13 39  1  0
 15 40  1  0
 15 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  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-methylbut-2-enoic acid	Generator

Chemical Formula

C₁₆H₂₆O₁₁

Average Molecular Weight

394.371

Monoisotopic Molecular Weight

394.147511674

IUPAC Name

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

Traditional Name

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

CAS Registry Number

467242-32-6

SMILES

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

InChI Identifier

InChI=1S/C16H26O11/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/h3,8,10-15,17,19-23H,4-6H2,1-2H3

InChI Key

MVLVZZLLWUAMRM-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
Enoate ester
Tetrahydrofuran
Tertiary alcohol
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Polyol
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Acetal
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039952)

Biofluid or Excreta

Urine (HMDB: HMDB0039952)

Cellular substructure

Extracellular (HMDB: HMDB0039952)
Cytoplasm (HMDB: HMDB0039952)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039952)

Source

Endogenous

Endogenous (HMDB: HMDB0039952)

Plant

Coffea (HMDB: HMDB0039952)

Animal

Animal (HMDB: HMDB0039952)

Exogenous

Food

Food (HMDB: HMDB0039952)

Coffee and coffee product

Coffee

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

Coffee and coffee products (FooDB: FOOD00861)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0039952)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0039952)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0039952)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0039952)

Nutrient

Nutrient (HMDB: HMDB0039952)

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	45.9 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-2.1	ChemAxon
logS	-0.93	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	7	ChemAxon
Refractivity	86.35 m³·mol⁻¹	ChemAxon
Polarizability	38.14 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]+	189.748	31661259
DarkChem	[M-H]-	181.354	31661259
DeepCCS	[M+H]+	182.012	30932474
DeepCCS	[M-H]-	179.654	30932474
DeepCCS	[M-2H]-	213.837	30932474
DeepCCS	[M+Na]+	189.189	30932474
AllCCS	[M+H]+	189.4	32859911
AllCCS	[M+H-H2O]+	187.0	32859911
AllCCS	[M+NH4]+	191.7	32859911
AllCCS	[M+Na]+	192.3	32859911
AllCCS	[M-H]-	188.7	32859911
AllCCS	[M+Na-2H]-	189.2	32859911
AllCCS	[M+HCOO]-	189.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(3-Methyl-2-butenoyl)-6-apiosylglucose	CC(C)=CC(=O)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O	3681.3	Standard polar	33892256
1-(3-Methyl-2-butenoyl)-6-apiosylglucose	CC(C)=CC(=O)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O	3050.1	Standard non polar	33892256
1-(3-Methyl-2-butenoyl)-6-apiosylglucose	CC(C)=CC(=O)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O	3101.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-(3-Methyl-2-butenoyl)-6-apiosylglucose,1TMS,isomer #1	CC(C)=CC(=O)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C(O)C1O	2987.9	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-6-apiosylglucose,1TMS,isomer #2	CC(C)=CC(=O)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C(O)C1O	2907.5	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-6-apiosylglucose,1TMS,isomer #3	CC(C)=CC(=O)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C(O)C1O	2931.3	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-6-apiosylglucose,1TMS,isomer #4	CC(C)=CC(=O)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C(O)C1O	2930.0	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-6-apiosylglucose,1TMS,isomer #5	CC(C)=CC(=O)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O[Si](C)(C)C)C1O	2916.0	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-6-apiosylglucose,1TMS,isomer #6	CC(C)=CC(=O)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O[Si](C)(C)C	2929.2	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	2902.7	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	2901.1	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	2889.0	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	2907.1	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	2880.6	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	2896.2	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	2885.6	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	2945.5	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	2957.9	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	2954.6	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	2958.5	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	2876.8	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	2868.4	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	2871.5	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	2863.4	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	2860.7	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	2939.5	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	2857.7	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	2854.1	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	2858.8	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	2852.6	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	2879.1	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	2855.7	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	2861.4	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	2897.7	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	2869.5	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	2892.8	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	2904.5	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	2900.1	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	2889.6	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	2915.4	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	2908.7	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	2915.9	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	2931.0	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	2956.6	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	2835.9	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	2933.5	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	2814.4	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	2869.0	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	2813.6	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	2853.9	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	2871.3	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	2828.0	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	2838.2	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	2858.2	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	2901.4	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	2855.6	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	2871.6	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	2921.6	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	2868.4	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	2810.0	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	2852.7	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	2806.9	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	2812.7	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	2839.4	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	2774.0	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	2791.3	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	3198.4	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	3127.7	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	3150.1	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	3145.7	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	3143.7	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	3151.3	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	3342.0	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	3321.4	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	3327.9	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	3324.9	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	3320.2	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	3322.2	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	3323.0	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	3385.1	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	3377.3	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	3378.8	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	3374.9	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	3314.0	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	3315.7	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	3321.3	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	3314.2	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	3528.7	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	3574.7	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	3510.6	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	3524.8	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	3506.9	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	3526.3	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	3535.2	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	3525.2	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	3520.9	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	3532.6	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	3524.4	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	3533.6	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	3533.6	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	3544.0	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	3530.3	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	3558.6	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	3577.0	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	3554.0	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	3572.5	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	3587.2	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	3701.1	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	3754.4	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	3702.9	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	3718.0	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	3700.8	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	3726.6	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	3700.9	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	3721.8	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	3695.1	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	3718.7	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	3737.3	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	3716.9	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	3736.9	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	3756.3	Semi standard non polar	33892256
1-(3-Methyl-2-butenoyl)-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	3732.6	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-Methyl-2-butenoyl)-6-apiosylglucose GC-MS (Non-derivatized) - 70eV, Positive	splash10-03gi-8069000000-35d4b7a6631b21de1cc4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(3-Methyl-2-butenoyl)-6-apiosylglucose GC-MS (4 TMS) - 70eV, Positive	splash10-0159-6205049000-f528d1f60292871820a8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(3-Methyl-2-butenoyl)-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-Methyl-2-butenoyl)-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-Methyl-2-butenoyl)-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-Methyl-2-butenoyl)-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-Methyl-2-butenoyl)-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-Methyl-2-butenoyl)-6-apiosylglucose GC-MS ("1-(3-Methyl-2-butenoyl)-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-Methyl-2-butenoyl)-6-apiosylglucose 10V, Positive-QTOF	splash10-0f8a-8859000000-20819e8b6282668b6821	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3-Methyl-2-butenoyl)-6-apiosylglucose 20V, Positive-QTOF	splash10-0f7o-9421000000-218425253a60df83fc10	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3-Methyl-2-butenoyl)-6-apiosylglucose 40V, Positive-QTOF	splash10-0uec-9810000000-2eeb5980ba88693ab472	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3-Methyl-2-butenoyl)-6-apiosylglucose 10V, Negative-QTOF	splash10-001j-9113000000-1b871ad9e7d46bcf7167	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3-Methyl-2-butenoyl)-6-apiosylglucose 20V, Negative-QTOF	splash10-000t-9532000000-e03fdb0f31ff6fca45a8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3-Methyl-2-butenoyl)-6-apiosylglucose 40V, Negative-QTOF	splash10-001j-9500000000-3f324714dff794232156	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3-Methyl-2-butenoyl)-6-apiosylglucose 10V, Negative-QTOF	splash10-0005-9024000000-be7f024c9d7d190ba62b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3-Methyl-2-butenoyl)-6-apiosylglucose 20V, Negative-QTOF	splash10-000t-9100000000-2eb5a732581c2dd96f0f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3-Methyl-2-butenoyl)-6-apiosylglucose 40V, Negative-QTOF	splash10-067i-9100000000-d86ac2bf11019edb82cd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3-Methyl-2-butenoyl)-6-apiosylglucose 10V, Positive-QTOF	splash10-0002-0759000000-99d8f2ec54453fc55765	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3-Methyl-2-butenoyl)-6-apiosylglucose 20V, Positive-QTOF	splash10-0536-9812000000-e7211fe646d9f2bc33e6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3-Methyl-2-butenoyl)-6-apiosylglucose 40V, Positive-QTOF	splash10-00kf-9400000000-8665bd5cabdbdb3c4e4f	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	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

FDB019615

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

74029762

PDB ID

Not Available

ChEBI ID

169299

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-Methyl-2-butenoyl)-6-apiosylglucose (HMDB0039952)

MOL for HMDB0039952 (1-(3-Methyl-2-butenoyl)-6-apiosylglucose)

3D MOL for HMDB0039952 (1-(3-Methyl-2-butenoyl)-6-apiosylglucose)

3D SDF for HMDB0039952 (1-(3-Methyl-2-butenoyl)-6-apiosylglucose)

3D-SDF for HMDB0039952 (1-(3-Methyl-2-butenoyl)-6-apiosylglucose)

PDB for HMDB0039952 (1-(3-Methyl-2-butenoyl)-6-apiosylglucose)

3D PDB for HMDB0039952 (1-(3-Methyl-2-butenoyl)-6-apiosylglucose)

SMILES for HMDB0039952 (1-(3-Methyl-2-butenoyl)-6-apiosylglucose)

INCHI for HMDB0039952 (1-(3-Methyl-2-butenoyl)-6-apiosylglucose)

Structure for HMDB0039952 (1-(3-Methyl-2-butenoyl)-6-apiosylglucose)

3D Structure for HMDB0039952 (1-(3-Methyl-2-butenoyl)-6-apiosylglucose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra