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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:12:09 UTC

Update Date

2022-03-07 02:57:03 UTC

HMDB ID

HMDB0041513

Secondary Accession Numbers

HMDB41513

Metabolite Identification

Common Name

Isopropyl apiosylglucoside

Description

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

Structure

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

HMDB0041513
     RDKit          3D
Isopropyl apiosylglucoside
 50 51  0  0  0  0  0  0  0  0999 V2000
    4.9745    1.8279    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5021    1.8296   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4556    2.3255   -1.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9542    0.5743   -0.2437 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094    0.4686    0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7775    0.0636   -0.2343 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3967   -1.2502   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3371   -1.6258   -1.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520   -0.9013   -1.6583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4578   -1.0001   -0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6564   -1.4121   -1.2724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6918   -0.7573   -0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1552    0.1508    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1387   -0.4813    1.6187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9247    1.4487    0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9585    2.1078   -0.7278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7359    0.3841   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7047    1.2864   -1.1496 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5341   -2.2184    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863   -3.4028    0.5743 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6227   -1.7772    0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7328   -1.4303    0.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1519   -0.5220    1.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1008   -0.7563    2.5114 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    1.2275   -0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1413    1.5385    1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3299    2.8737    0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9714    2.5710    0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215    2.2695   -2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9258    3.3009   -1.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0445    1.5926   -2.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5453    1.4274    1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990   -1.3512    0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049   -1.4297   -2.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5008   -2.7345   -1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1393   -1.6801    0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1570   -0.0863   -1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4935   -1.4223   -0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3294    0.1076    2.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5221    2.0530    1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9647    1.1788    0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7751    1.8758   -1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0343    0.6081    0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4699    2.2077   -0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640   -2.5248   -0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2551   -3.1351    1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9628   -2.5534    1.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8479   -1.9912   -0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0454   -0.1050    2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4810   -0.7506    3.4412 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 13 17  1  0
 17 18  1  0
  7 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23  5  1  0
 17 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 10 36  1  0
 12 37  1  0
 12 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 17 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
M  END

  Mrv0541 05061312432D          

 24 25  0  0  0  0            999 V2000
   -3.0467   -8.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2027   -7.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5986   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887   -0.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3822   -7.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0835   -4.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9040   -4.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3889   -5.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0533   -5.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2329   -6.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3957   -0.8575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2395   -3.8173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2094   -5.1522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5383   -6.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4888   -1.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4847   -0.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341   -3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -2.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8973   -6.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7479   -5.4109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14  4  1  0  0  0  0
 14  5  1  0  0  0  0
 14 11  1  0  0  0  0
 15  4  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 14  1  0  0  0  0
 21  3  1  0  0  0  0
 21 13  1  0  0  0  0
 22  5  1  0  0  0  0
 22 13  1  0  0  0  0
 23  6  1  0  0  0  0
 23 12  1  0  0  0  0
 24  7  1  0  0  0  0
 24 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041513

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H26O10/c1-6(2)23-12-10(18)9(17)8(16)7(24-12)3-21-13-11(19)14(20,4-15)5-22-13/h6-13,15-20H,3-5H2,1-2H3

> <INCHI_KEY>
ADFAUEYXQCOXBX-UHFFFAOYSA-N

> <FORMULA>
C14H26O10

> <MOLECULAR_WEIGHT>
354.3502

> <EXACT_MASS>
354.152597052

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
34.734893294546545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.24

> <JCHEM_LOGP>
-2.792528795000001

> <ALOGPS_LOGS>
-0.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.318255164429115

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.7050340420459

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1423790163389214

> <JCHEM_POLAR_SURFACE_AREA>
158.29999999999998

> <JCHEM_REFRACTIVITY>
76.5122

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041513
     RDKit          3D
Isopropyl apiosylglucoside
 50 51  0  0  0  0  0  0  0  0999 V2000
    4.9745    1.8279    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5021    1.8296   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4556    2.3255   -1.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9542    0.5743   -0.2437 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094    0.4686    0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7775    0.0636   -0.2343 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3967   -1.2502   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3371   -1.6258   -1.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520   -0.9013   -1.6583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4578   -1.0001   -0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6564   -1.4121   -1.2724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6918   -0.7573   -0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1552    0.1508    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1387   -0.4813    1.6187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9247    1.4487    0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9585    2.1078   -0.7278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7359    0.3841   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7047    1.2864   -1.1496 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5341   -2.2184    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863   -3.4028    0.5743 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6227   -1.7772    0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7328   -1.4303    0.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1519   -0.5220    1.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1008   -0.7563    2.5114 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    1.2275   -0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1413    1.5385    1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3299    2.8737    0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9714    2.5710    0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215    2.2695   -2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9258    3.3009   -1.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0445    1.5926   -2.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5453    1.4274    1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990   -1.3512    0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049   -1.4297   -2.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5008   -2.7345   -1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1393   -1.6801    0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1570   -0.0863   -1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4935   -1.4223   -0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3294    0.1076    2.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5221    2.0530    1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9647    1.1788    0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7751    1.8758   -1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0343    0.6081    0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4699    2.2077   -0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640   -2.5248   -0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2551   -3.1351    1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9628   -2.5534    1.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8479   -1.9912   -0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0454   -0.1050    2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4810   -0.7506    3.4412 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 13 17  1  0
 17 18  1  0
  7 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23  5  1  0
 17 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 10 36  1  0
 12 37  1  0
 12 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 17 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
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      -5.687 -15.406   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.845 -13.838   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.851  -7.448   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.832  -1.281   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.556  -3.330   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.313 -13.999   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.756  -8.693   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.287  -8.533   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.193  -9.778   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.566 -11.185   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.048  -3.330   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.035 -11.346   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.572  -4.795   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.802  -2.425   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -6.339  -1.601   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -7.914  -7.126   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -9.724  -9.617   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -8.471 -12.431   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -6.512  -2.854   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.771  -1.281   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -5.477  -6.041   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -3.032  -4.795   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -5.408 -12.753   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -5.129 -10.100   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    6                                                            
CONECT    3    7   21                                                       
CONECT    4   14   15                                                       
CONECT    5   14   22                                                       
CONECT    6    1    2   23                                                  
CONECT    7    3    8   24                                                  
CONECT    8    7    9   16                                                  
CONECT    9    8   10   17                                                  
CONECT   10    9   12   18                                                  
CONECT   11   13   14   19                                                  
CONECT   12   10   23   24                                                  
CONECT   13   11   21   22                                                  
CONECT   14    4    5   11   20                                             
CONECT   15    4                                                            
CONECT   16    8                                                            
CONECT   17    9                                                            
CONECT   18   10                                                            
CONECT   19   11                                                            
CONECT   20   14                                                            
CONECT   21    3   13                                                       
CONECT   22    5   13                                                       
CONECT   23    6   12                                                       
CONECT   24    7   12                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0041513
HETATM    1  C1  UNL     1       4.975   1.828   0.128  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.502   1.830  -0.254  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.456   2.325  -1.705  1.00  0.00           C  
HETATM    4  O1  UNL     1       2.954   0.574  -0.244  1.00  0.00           O  
HETATM    5  C4  UNL     1       1.809   0.469   0.553  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.778   0.064  -0.234  1.00  0.00           O  
HETATM    7  C5  UNL     1       0.397  -1.250  -0.111  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.337  -1.626  -1.378  1.00  0.00           C  
HETATM    9  O3  UNL     1      -1.452  -0.901  -1.658  1.00  0.00           O  
HETATM   10  C7  UNL     1      -2.458  -1.000  -0.715  1.00  0.00           C  
HETATM   11  O4  UNL     1      -3.656  -1.412  -1.272  1.00  0.00           O  
HETATM   12  C8  UNL     1      -4.692  -0.757  -0.672  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.155   0.151   0.398  1.00  0.00           C  
HETATM   14  O5  UNL     1      -4.139  -0.481   1.619  1.00  0.00           O  
HETATM   15  C10 UNL     1      -4.925   1.449   0.486  1.00  0.00           C  
HETATM   16  O6  UNL     1      -4.958   2.108  -0.728  1.00  0.00           O  
HETATM   17  C11 UNL     1      -2.736   0.384  -0.111  1.00  0.00           C  
HETATM   18  O7  UNL     1      -2.705   1.286  -1.150  1.00  0.00           O  
HETATM   19  C12 UNL     1       1.534  -2.218   0.030  1.00  0.00           C  
HETATM   20  O8  UNL     1       0.986  -3.403   0.574  1.00  0.00           O  
HETATM   21  C13 UNL     1       2.623  -1.777   0.937  1.00  0.00           C  
HETATM   22  O9  UNL     1       3.733  -1.430   0.173  1.00  0.00           O  
HETATM   23  C14 UNL     1       2.152  -0.522   1.655  1.00  0.00           C  
HETATM   24  O10 UNL     1       1.101  -0.756   2.511  1.00  0.00           O  
HETATM   25  H1  UNL     1       5.558   1.228  -0.608  1.00  0.00           H  
HETATM   26  H2  UNL     1       5.141   1.538   1.168  1.00  0.00           H  
HETATM   27  H3  UNL     1       5.330   2.874   0.007  1.00  0.00           H  
HETATM   28  H4  UNL     1       2.971   2.571   0.359  1.00  0.00           H  
HETATM   29  H5  UNL     1       2.421   2.270  -2.078  1.00  0.00           H  
HETATM   30  H6  UNL     1       3.926   3.301  -1.825  1.00  0.00           H  
HETATM   31  H7  UNL     1       4.044   1.593  -2.297  1.00  0.00           H  
HETATM   32  H8  UNL     1       1.545   1.427   1.040  1.00  0.00           H  
HETATM   33  H9  UNL     1      -0.299  -1.351   0.737  1.00  0.00           H  
HETATM   34  H10 UNL     1       0.405  -1.430  -2.210  1.00  0.00           H  
HETATM   35  H11 UNL     1      -0.501  -2.734  -1.413  1.00  0.00           H  
HETATM   36  H12 UNL     1      -2.139  -1.680   0.075  1.00  0.00           H  
HETATM   37  H13 UNL     1      -5.157  -0.086  -1.453  1.00  0.00           H  
HETATM   38  H14 UNL     1      -5.494  -1.422  -0.301  1.00  0.00           H  
HETATM   39  H15 UNL     1      -4.329   0.108   2.367  1.00  0.00           H  
HETATM   40  H16 UNL     1      -4.522   2.053   1.316  1.00  0.00           H  
HETATM   41  H17 UNL     1      -5.965   1.179   0.770  1.00  0.00           H  
HETATM   42  H18 UNL     1      -5.775   1.876  -1.208  1.00  0.00           H  
HETATM   43  H19 UNL     1      -2.034   0.608   0.702  1.00  0.00           H  
HETATM   44  H20 UNL     1      -2.470   2.208  -0.881  1.00  0.00           H  
HETATM   45  H21 UNL     1       1.964  -2.525  -0.946  1.00  0.00           H  
HETATM   46  H22 UNL     1       0.255  -3.135   1.210  1.00  0.00           H  
HETATM   47  H23 UNL     1       2.963  -2.553   1.652  1.00  0.00           H  
HETATM   48  H24 UNL     1       3.848  -1.991  -0.629  1.00  0.00           H  
HETATM   49  H25 UNL     1       3.045  -0.105   2.175  1.00  0.00           H  
HETATM   50  H26 UNL     1       1.481  -0.751   3.441  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    4   28
CONECT    3   29   30   31
CONECT    4    5
CONECT    5    6   23   32
CONECT    6    7
CONECT    7    8   19   33
CONECT    8    9   34   35
CONECT    9   10
CONECT   10   11   17   36
CONECT   11   12
CONECT   12   13   37   38
CONECT   13   14   15   17
CONECT   14   39
CONECT   15   16   40   41
CONECT   16   42
CONECT   17   18   43
CONECT   18   44
CONECT   19   20   21   45
CONECT   20   46
CONECT   21   22   23   47
CONECT   22   48
CONECT   23   24   49
CONECT   24   50
END

HMDB0041513
     RDKit          3D
Isopropyl apiosylglucoside
 50 51  0  0  0  0  0  0  0  0999 V2000
    4.9745    1.8279    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5021    1.8296   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4556    2.3255   -1.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9542    0.5743   -0.2437 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094    0.4686    0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7775    0.0636   -0.2343 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3967   -1.2502   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3371   -1.6258   -1.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520   -0.9013   -1.6583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4578   -1.0001   -0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6564   -1.4121   -1.2724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6918   -0.7573   -0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1552    0.1508    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1387   -0.4813    1.6187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9247    1.4487    0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9585    2.1078   -0.7278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7359    0.3841   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7047    1.2864   -1.1496 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5341   -2.2184    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863   -3.4028    0.5743 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6227   -1.7772    0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7328   -1.4303    0.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1519   -0.5220    1.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1008   -0.7563    2.5114 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    1.2275   -0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1413    1.5385    1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3299    2.8737    0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9714    2.5710    0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215    2.2695   -2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9258    3.3009   -1.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0445    1.5926   -2.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5453    1.4274    1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990   -1.3512    0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049   -1.4297   -2.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5008   -2.7345   -1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1393   -1.6801    0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1570   -0.0863   -1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4935   -1.4223   -0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3294    0.1076    2.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5221    2.0530    1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9647    1.1788    0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7751    1.8758   -1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0343    0.6081    0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4699    2.2077   -0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640   -2.5248   -0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2551   -3.1351    1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9628   -2.5534    1.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8479   -1.9912   -0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0454   -0.1050    2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4810   -0.7506    3.4412 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 13 17  1  0
 17 18  1  0
  7 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23  5  1  0
 17 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 10 36  1  0
 12 37  1  0
 12 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 17 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
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₄H₂₆O₁₀

Average Molecular Weight

354.3502

Monoisotopic Molecular Weight

354.152597052

IUPAC Name

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

Traditional Name

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

CAS Registry Number

147742-24-3

SMILES

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

InChI Identifier

InChI=1S/C14H26O10/c1-6(2)23-12-10(18)9(17)8(16)7(24-12)3-21-13-11(19)14(20,4-15)5-22-13/h6-13,15-20H,3-5H2,1-2H3

InChI Key

ADFAUEYXQCOXBX-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041513)
Cytoplasm (HMDB: HMDB0041513)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041513)

Source

Exogenous

Exogenous (HMDB: HMDB0041513)

Food

Food (HMDB: HMDB0041513)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Endogenous

Plant

Plant (HMDB: HMDB0041513)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041513)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	119 - 120 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	415700 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	219 g/L	ALOGPS
logP	-2.2	ALOGPS
logP	-2.8	ChemAxon
logS	-0.21	ALOGPS
pKa (Strongest Acidic)	11.71	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	158.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	76.51 m³·mol⁻¹	ChemAxon
Polarizability	34.73 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]+	178.593	31661259
DarkChem	[M-H]-	171.004	31661259
DeepCCS	[M+H]+	176.911	30932474
DeepCCS	[M-H]-	174.553	30932474
DeepCCS	[M-2H]-	207.853	30932474
DeepCCS	[M+Na]+	183.178	30932474
AllCCS	[M+H]+	181.8	32859911
AllCCS	[M+H-H2O]+	179.0	32859911
AllCCS	[M+NH4]+	184.3	32859911
AllCCS	[M+Na]+	185.0	32859911
AllCCS	[M-H]-	182.6	32859911
AllCCS	[M+Na-2H]-	182.7	32859911
AllCCS	[M+HCOO]-	182.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isopropyl apiosylglucoside	CC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O	3352.8	Standard polar	33892256
Isopropyl apiosylglucoside	CC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O	2747.8	Standard non polar	33892256
Isopropyl apiosylglucoside	CC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O	2755.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isopropyl apiosylglucoside,1TMS,isomer #1	CC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C(O)C1O	2796.2	Semi standard non polar	33892256
Isopropyl apiosylglucoside,1TMS,isomer #2	CC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C(O)C1O	2753.9	Semi standard non polar	33892256
Isopropyl apiosylglucoside,1TMS,isomer #3	CC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C(O)C1O	2777.2	Semi standard non polar	33892256
Isopropyl apiosylglucoside,1TMS,isomer #4	CC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C(O)C1O	2745.1	Semi standard non polar	33892256
Isopropyl apiosylglucoside,1TMS,isomer #5	CC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O[Si](C)(C)C)C1O	2720.2	Semi standard non polar	33892256
Isopropyl apiosylglucoside,1TMS,isomer #6	CC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O[Si](C)(C)C	2730.3	Semi standard non polar	33892256
Isopropyl apiosylglucoside,2TMS,isomer #1	CC(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C(O)C1O	2705.1	Semi standard non polar	33892256
Isopropyl apiosylglucoside,2TMS,isomer #10	CC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2708.2	Semi standard non polar	33892256
Isopropyl apiosylglucoside,2TMS,isomer #11	CC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2678.5	Semi standard non polar	33892256
Isopropyl apiosylglucoside,2TMS,isomer #12	CC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2691.2	Semi standard non polar	33892256
Isopropyl apiosylglucoside,2TMS,isomer #13	CC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2648.7	Semi standard non polar	33892256
Isopropyl apiosylglucoside,2TMS,isomer #14	CC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2657.5	Semi standard non polar	33892256
Isopropyl apiosylglucoside,2TMS,isomer #15	CC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2661.6	Semi standard non polar	33892256
Isopropyl apiosylglucoside,2TMS,isomer #2	CC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	2743.7	Semi standard non polar	33892256
Isopropyl apiosylglucoside,2TMS,isomer #3	CC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	2735.0	Semi standard non polar	33892256
Isopropyl apiosylglucoside,2TMS,isomer #4	CC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	2720.3	Semi standard non polar	33892256
Isopropyl apiosylglucoside,2TMS,isomer #5	CC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	2717.3	Semi standard non polar	33892256
Isopropyl apiosylglucoside,2TMS,isomer #6	CC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	2693.7	Semi standard non polar	33892256
Isopropyl apiosylglucoside,2TMS,isomer #7	CC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	2672.4	Semi standard non polar	33892256
Isopropyl apiosylglucoside,2TMS,isomer #8	CC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	2659.3	Semi standard non polar	33892256
Isopropyl apiosylglucoside,2TMS,isomer #9	CC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	2653.4	Semi standard non polar	33892256
Isopropyl apiosylglucoside,3TMS,isomer #1	CC(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	2628.2	Semi standard non polar	33892256
Isopropyl apiosylglucoside,3TMS,isomer #10	CC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2665.0	Semi standard non polar	33892256
Isopropyl apiosylglucoside,3TMS,isomer #11	CC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2625.2	Semi standard non polar	33892256
Isopropyl apiosylglucoside,3TMS,isomer #12	CC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2590.3	Semi standard non polar	33892256
Isopropyl apiosylglucoside,3TMS,isomer #13	CC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2607.6	Semi standard non polar	33892256
Isopropyl apiosylglucoside,3TMS,isomer #14	CC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2583.8	Semi standard non polar	33892256
Isopropyl apiosylglucoside,3TMS,isomer #15	CC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2598.3	Semi standard non polar	33892256
Isopropyl apiosylglucoside,3TMS,isomer #16	CC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2594.0	Semi standard non polar	33892256
Isopropyl apiosylglucoside,3TMS,isomer #17	CC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2607.6	Semi standard non polar	33892256
Isopropyl apiosylglucoside,3TMS,isomer #18	CC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2626.4	Semi standard non polar	33892256
Isopropyl apiosylglucoside,3TMS,isomer #19	CC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2623.8	Semi standard non polar	33892256
Isopropyl apiosylglucoside,3TMS,isomer #2	CC(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	2642.6	Semi standard non polar	33892256
Isopropyl apiosylglucoside,3TMS,isomer #20	CC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2665.8	Semi standard non polar	33892256
Isopropyl apiosylglucoside,3TMS,isomer #3	CC(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	2607.2	Semi standard non polar	33892256
Isopropyl apiosylglucoside,3TMS,isomer #4	CC(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	2626.2	Semi standard non polar	33892256
Isopropyl apiosylglucoside,3TMS,isomer #5	CC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2663.4	Semi standard non polar	33892256
Isopropyl apiosylglucoside,3TMS,isomer #6	CC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2623.2	Semi standard non polar	33892256
Isopropyl apiosylglucoside,3TMS,isomer #7	CC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2654.3	Semi standard non polar	33892256
Isopropyl apiosylglucoside,3TMS,isomer #8	CC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2652.7	Semi standard non polar	33892256
Isopropyl apiosylglucoside,3TMS,isomer #9	CC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2668.1	Semi standard non polar	33892256
Isopropyl apiosylglucoside,4TMS,isomer #1	CC(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2587.5	Semi standard non polar	33892256
Isopropyl apiosylglucoside,4TMS,isomer #10	CC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2601.0	Semi standard non polar	33892256
Isopropyl apiosylglucoside,4TMS,isomer #11	CC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2502.7	Semi standard non polar	33892256
Isopropyl apiosylglucoside,4TMS,isomer #12	CC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2508.4	Semi standard non polar	33892256
Isopropyl apiosylglucoside,4TMS,isomer #13	CC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2493.4	Semi standard non polar	33892256
Isopropyl apiosylglucoside,4TMS,isomer #14	CC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2525.8	Semi standard non polar	33892256
Isopropyl apiosylglucoside,4TMS,isomer #15	CC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2548.1	Semi standard non polar	33892256
Isopropyl apiosylglucoside,4TMS,isomer #2	CC(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2531.2	Semi standard non polar	33892256
Isopropyl apiosylglucoside,4TMS,isomer #3	CC(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2556.4	Semi standard non polar	33892256
Isopropyl apiosylglucoside,4TMS,isomer #4	CC(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2539.0	Semi standard non polar	33892256
Isopropyl apiosylglucoside,4TMS,isomer #5	CC(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2542.7	Semi standard non polar	33892256
Isopropyl apiosylglucoside,4TMS,isomer #6	CC(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2533.0	Semi standard non polar	33892256
Isopropyl apiosylglucoside,4TMS,isomer #7	CC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2550.4	Semi standard non polar	33892256
Isopropyl apiosylglucoside,4TMS,isomer #8	CC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2563.1	Semi standard non polar	33892256
Isopropyl apiosylglucoside,4TMS,isomer #9	CC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2561.5	Semi standard non polar	33892256
Isopropyl apiosylglucoside,5TMS,isomer #1	CC(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2509.9	Semi standard non polar	33892256
Isopropyl apiosylglucoside,5TMS,isomer #2	CC(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2502.3	Semi standard non polar	33892256
Isopropyl apiosylglucoside,5TMS,isomer #3	CC(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2504.3	Semi standard non polar	33892256
Isopropyl apiosylglucoside,5TMS,isomer #4	CC(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2486.8	Semi standard non polar	33892256
Isopropyl apiosylglucoside,5TMS,isomer #5	CC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2505.1	Semi standard non polar	33892256
Isopropyl apiosylglucoside,5TMS,isomer #6	CC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2442.0	Semi standard non polar	33892256
Isopropyl apiosylglucoside,6TMS,isomer #1	CC(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2485.7	Semi standard non polar	33892256
Isopropyl apiosylglucoside,1TBDMS,isomer #1	CC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	3027.1	Semi standard non polar	33892256
Isopropyl apiosylglucoside,1TBDMS,isomer #2	CC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	2972.9	Semi standard non polar	33892256
Isopropyl apiosylglucoside,1TBDMS,isomer #3	CC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3010.0	Semi standard non polar	33892256
Isopropyl apiosylglucoside,1TBDMS,isomer #4	CC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	2980.1	Semi standard non polar	33892256
Isopropyl apiosylglucoside,1TBDMS,isomer #5	CC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	2968.0	Semi standard non polar	33892256
Isopropyl apiosylglucoside,1TBDMS,isomer #6	CC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	2964.2	Semi standard non polar	33892256
Isopropyl apiosylglucoside,2TBDMS,isomer #1	CC(C)OC1OC(COC2OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	3139.9	Semi standard non polar	33892256
Isopropyl apiosylglucoside,2TBDMS,isomer #10	CC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3139.7	Semi standard non polar	33892256
Isopropyl apiosylglucoside,2TBDMS,isomer #11	CC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3117.6	Semi standard non polar	33892256
Isopropyl apiosylglucoside,2TBDMS,isomer #12	CC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3122.6	Semi standard non polar	33892256
Isopropyl apiosylglucoside,2TBDMS,isomer #13	CC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3086.6	Semi standard non polar	33892256
Isopropyl apiosylglucoside,2TBDMS,isomer #14	CC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3086.2	Semi standard non polar	33892256
Isopropyl apiosylglucoside,2TBDMS,isomer #15	CC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3098.3	Semi standard non polar	33892256
Isopropyl apiosylglucoside,2TBDMS,isomer #2	CC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3191.7	Semi standard non polar	33892256
Isopropyl apiosylglucoside,2TBDMS,isomer #3	CC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3164.9	Semi standard non polar	33892256
Isopropyl apiosylglucoside,2TBDMS,isomer #4	CC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3151.3	Semi standard non polar	33892256
Isopropyl apiosylglucoside,2TBDMS,isomer #5	CC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3154.3	Semi standard non polar	33892256
Isopropyl apiosylglucoside,2TBDMS,isomer #6	CC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3129.8	Semi standard non polar	33892256
Isopropyl apiosylglucoside,2TBDMS,isomer #7	CC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3105.7	Semi standard non polar	33892256
Isopropyl apiosylglucoside,2TBDMS,isomer #8	CC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3098.6	Semi standard non polar	33892256
Isopropyl apiosylglucoside,2TBDMS,isomer #9	CC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3094.8	Semi standard non polar	33892256
Isopropyl apiosylglucoside,3TBDMS,isomer #1	CC(C)OC1OC(COC2OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3295.2	Semi standard non polar	33892256
Isopropyl apiosylglucoside,3TBDMS,isomer #10	CC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3308.1	Semi standard non polar	33892256
Isopropyl apiosylglucoside,3TBDMS,isomer #11	CC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3269.3	Semi standard non polar	33892256
Isopropyl apiosylglucoside,3TBDMS,isomer #12	CC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3264.2	Semi standard non polar	33892256
Isopropyl apiosylglucoside,3TBDMS,isomer #13	CC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3249.4	Semi standard non polar	33892256
Isopropyl apiosylglucoside,3TBDMS,isomer #14	CC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3255.6	Semi standard non polar	33892256
Isopropyl apiosylglucoside,3TBDMS,isomer #15	CC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3249.8	Semi standard non polar	33892256
Isopropyl apiosylglucoside,3TBDMS,isomer #16	CC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3260.0	Semi standard non polar	33892256
Isopropyl apiosylglucoside,3TBDMS,isomer #17	CC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3255.2	Semi standard non polar	33892256
Isopropyl apiosylglucoside,3TBDMS,isomer #18	CC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3243.7	Semi standard non polar	33892256
Isopropyl apiosylglucoside,3TBDMS,isomer #19	CC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3257.3	Semi standard non polar	33892256
Isopropyl apiosylglucoside,3TBDMS,isomer #2	CC(C)OC1OC(COC2OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3292.1	Semi standard non polar	33892256
Isopropyl apiosylglucoside,3TBDMS,isomer #20	CC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3237.1	Semi standard non polar	33892256
Isopropyl apiosylglucoside,3TBDMS,isomer #3	CC(C)OC1OC(COC2OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3286.5	Semi standard non polar	33892256
Isopropyl apiosylglucoside,3TBDMS,isomer #4	CC(C)OC1OC(COC2OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3275.0	Semi standard non polar	33892256
Isopropyl apiosylglucoside,3TBDMS,isomer #5	CC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3319.5	Semi standard non polar	33892256
Isopropyl apiosylglucoside,3TBDMS,isomer #6	CC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3316.6	Semi standard non polar	33892256
Isopropyl apiosylglucoside,3TBDMS,isomer #7	CC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3297.7	Semi standard non polar	33892256
Isopropyl apiosylglucoside,3TBDMS,isomer #8	CC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3305.4	Semi standard non polar	33892256
Isopropyl apiosylglucoside,3TBDMS,isomer #9	CC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3298.9	Semi standard non polar	33892256
Isopropyl apiosylglucoside,4TBDMS,isomer #1	CC(C)OC1OC(COC2OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3428.8	Semi standard non polar	33892256
Isopropyl apiosylglucoside,4TBDMS,isomer #10	CC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3422.9	Semi standard non polar	33892256
Isopropyl apiosylglucoside,4TBDMS,isomer #11	CC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3401.8	Semi standard non polar	33892256
Isopropyl apiosylglucoside,4TBDMS,isomer #12	CC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3396.1	Semi standard non polar	33892256
Isopropyl apiosylglucoside,4TBDMS,isomer #13	CC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3401.7	Semi standard non polar	33892256
Isopropyl apiosylglucoside,4TBDMS,isomer #14	CC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3399.2	Semi standard non polar	33892256
Isopropyl apiosylglucoside,4TBDMS,isomer #15	CC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3371.1	Semi standard non polar	33892256
Isopropyl apiosylglucoside,4TBDMS,isomer #2	CC(C)OC1OC(COC2OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3431.7	Semi standard non polar	33892256
Isopropyl apiosylglucoside,4TBDMS,isomer #3	CC(C)OC1OC(COC2OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3410.6	Semi standard non polar	33892256
Isopropyl apiosylglucoside,4TBDMS,isomer #4	CC(C)OC1OC(COC2OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3408.7	Semi standard non polar	33892256
Isopropyl apiosylglucoside,4TBDMS,isomer #5	CC(C)OC1OC(COC2OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3408.1	Semi standard non polar	33892256
Isopropyl apiosylglucoside,4TBDMS,isomer #6	CC(C)OC1OC(COC2OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3413.9	Semi standard non polar	33892256
Isopropyl apiosylglucoside,4TBDMS,isomer #7	CC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3425.4	Semi standard non polar	33892256
Isopropyl apiosylglucoside,4TBDMS,isomer #8	CC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3418.9	Semi standard non polar	33892256
Isopropyl apiosylglucoside,4TBDMS,isomer #9	CC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3426.9	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 - Isopropyl apiosylglucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0079-9267000000-86e78a8a7497cf02f1b8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopropyl apiosylglucoside GC-MS (4 TMS) - 70eV, Positive	splash10-004i-5331049000-516dd63ed9c221470d8d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopropyl apiosylglucoside GC-MS (TBDMS_3_17) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopropyl apiosylglucoside GC-MS (TBDMS_4_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopropyl apiosylglucoside GC-MS (TBDMS_4_11) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopropyl apiosylglucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopropyl apiosylglucoside GC-MS ("Isopropyl apiosylglucoside,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 - Isopropyl apiosylglucoside 10V, Positive-QTOF	splash10-03di-9248000000-ffc72e4e660bf24cc103	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl apiosylglucoside 20V, Positive-QTOF	splash10-03di-9220000000-bacb9801cd033a27b159	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl apiosylglucoside 40V, Positive-QTOF	splash10-03dl-9200000000-3f0358c85de069f3bb7a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl apiosylglucoside 10V, Negative-QTOF	splash10-0pi0-5439000000-950ab30ff80a1779baf2	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl apiosylglucoside 20V, Negative-QTOF	splash10-0a4i-9612000000-51f2151f7f2c3a9e12a7	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl apiosylglucoside 40V, Negative-QTOF	splash10-0a4i-9200000000-7494b7cd5a3089af07e9	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl apiosylglucoside 10V, Positive-QTOF	splash10-0a4i-0339000000-f1037d7b4cd9ab600a1d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl apiosylglucoside 20V, Positive-QTOF	splash10-06r7-4952000000-9330c6d48912e0336b06	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl apiosylglucoside 40V, Positive-QTOF	splash10-0006-9510000000-05a687a959e28b2dcfd1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl apiosylglucoside 10V, Negative-QTOF	splash10-0udi-0029000000-ef0f4dfd0ac62f9742dd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl apiosylglucoside 20V, Negative-QTOF	splash10-0r6r-9762000000-f0a5dbb2c9d73af434ac	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl apiosylglucoside 40V, Negative-QTOF	splash10-0a4i-9300000000-839fdb89ed82d0e81c34	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

FDB021487

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

131753154

PDB ID

Not Available

ChEBI ID

168053

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1893001

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Isopropyl apiosylglucoside (HMDB0041513)

MOL for HMDB0041513 (Isopropyl apiosylglucoside)

3D MOL for HMDB0041513 (Isopropyl apiosylglucoside)

3D SDF for HMDB0041513 (Isopropyl apiosylglucoside)

3D-SDF for HMDB0041513 (Isopropyl apiosylglucoside)

PDB for HMDB0041513 (Isopropyl apiosylglucoside)

3D PDB for HMDB0041513 (Isopropyl apiosylglucoside)

SMILES for HMDB0041513 (Isopropyl apiosylglucoside)

INCHI for HMDB0041513 (Isopropyl apiosylglucoside)

Structure for HMDB0041513 (Isopropyl apiosylglucoside)

3D Structure for HMDB0041513 (Isopropyl apiosylglucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra