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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:46:39 UTC

Update Date

2022-03-07 02:53:10 UTC

HMDB ID

HMDB0031936

Secondary Accession Numbers

HMDB31936

Metabolite Identification

Common Name

Blumenol C O-[apiosyl-(1->6)-glucoside]

Description

Blumenol C O-[apiosyl-(1->6)-glucoside] 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 Blumenol C O-[apiosyl-(1->6)-glucoside].

Structure

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

  Mrv0541 05061306142D          

 35 37  0  0  0  0            999 V2000
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165    3.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7918   -1.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -1.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2398   -0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -1.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3439   -1.2405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0244   -0.6425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8986   -2.5025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049   -0.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 12  1  1  0  0  0  0
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 16  9  1  0  0  0  0
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 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
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 32 22  1  0  0  0  0
 33 11  1  0  0  0  0
 33 22  1  0  0  0  0
 34 13  1  0  0  0  0
 34 21  1  0  0  0  0
 35 16  1  0  0  0  0
 35 21  1  0  0  0  0
M  END

HMDB0031936
     RDKit          3D
Blumenol C O-[apiosyl-(1->6)-glucoside]
 75 77  0  0  0  0  0  0  0  0999 V2000
   -6.0472    1.1463    1.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4145   -0.0718    1.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0786   -1.1045    2.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4674   -2.2363    1.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4807   -2.7912    1.8189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0618   -2.6522   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8513   -1.5205   -0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0303   -1.5878   -2.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2070   -1.4636    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1316   -0.2034   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7632   -0.2031   -0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8248    0.8795   -0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2008    1.3937    0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9465    1.9708    1.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010    0.4948    1.0835 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783    0.9072    0.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8182    0.0964    0.0540 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0082    0.6521   -0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0996   -0.3785   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3011    0.1822   -0.4899 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3431   -0.7287   -0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2980   -0.2395    0.5676 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3284    0.3150   -0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3747   -0.4316   -1.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7465    0.4231   -2.4992 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2154    1.6667    3.2184 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2456    1.4058   -0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2585   -0.0460   -3.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5428   -2.5996   -2.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8392    2.7725   -0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8715    3.1163    0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0134    1.5243    2.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4014    3.6661    1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936    0.0382    2.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9164    1.9999    3.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
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 35 75  1  0
M  END

  Mrv0541 05061306142D          

 35 37  0  0  0  0            999 V2000
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165    3.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 20  1  0  0  0  0
 31 24  1  0  0  0  0
 32  9  1  0  0  0  0
 32 22  1  0  0  0  0
 33 11  1  0  0  0  0
 33 22  1  0  0  0  0
 34 13  1  0  0  0  0
 34 21  1  0  0  0  0
 35 16  1  0  0  0  0
 35 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031936

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC1C(C)=CC(=O)CC1(C)C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O11/c1-12-7-14(26)8-23(3,4)15(12)6-5-13(2)34-21-19(29)18(28)17(27)16(35-21)9-32-22-20(30)24(31,10-25)11-33-22/h7,13,15-22,25,27-31H,5-6,8-11H2,1-4H3

> <INCHI_KEY>
TUDVISHNHBQYQJ-UHFFFAOYSA-N

> <FORMULA>
C24H40O11

> <MOLECULAR_WEIGHT>
504.5678

> <EXACT_MASS>
504.257062122

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
52.532590701214396

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(3-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}butyl)-3,5,5-trimethylcyclohex-2-en-1-one

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
-0.5748366290000005

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.318246621607333

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.705029781237105

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1423790163389214

> <JCHEM_POLAR_SURFACE_AREA>
175.36999999999998

> <JCHEM_REFRACTIVITY>
121.82799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(3-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}butyl)-3,5,5-trimethylcyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031936
     RDKit          3D
Blumenol C O-[apiosyl-(1->6)-glucoside]
 75 77  0  0  0  0  0  0  0  0999 V2000
   -6.0472    1.1463    1.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4145   -0.0718    1.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0786   -1.1045    2.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4674   -2.2363    1.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4807   -2.7912    1.8189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0618   -2.6522   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8513   -1.5205   -0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0303   -1.5878   -2.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2070   -1.4636    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1316   -0.2034   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7632   -0.2031   -0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8248    0.8795   -0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2008    1.3937    0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9465    1.9708    1.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010    0.4948    1.0835 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783    0.9072    0.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8182    0.0964    0.0540 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0082    0.6521   -0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0996   -0.3785   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3011    0.1822   -0.4899 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3431   -0.7287   -0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2980   -0.2395    0.5676 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3284    0.3150   -0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3747   -0.4316   -1.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7465    0.4231   -2.4992 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3409   -1.5979   -1.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2788   -2.2506   -2.6353 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9962   -0.9745   -1.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0129   -2.3575   -1.8196 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3715    1.9065    0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420    2.1471    0.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1051    1.8733    1.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9038    3.1974    2.2882 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850    1.0157    2.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2154    1.6667    3.2184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9640    2.0005    1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6549    1.3532    2.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1474    0.9788    1.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2478   -1.0732    3.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7067   -3.5301    0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2654   -2.9338   -0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1211   -1.8869   -2.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8116   -2.3296   -2.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4104   -0.6041   -2.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2235   -1.8688    1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9625   -2.0702   -0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6327   -0.4177    0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7118    0.5773   -0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9474   -0.3272   -1.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2764   -1.2325   -0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2916    1.7610   -1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9317    0.6852   -1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5449    2.2643    0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2052    2.6289    2.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6967    2.7070    1.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2734    1.2764    2.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0780    1.9166    0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123    0.8509   -1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8869   -1.3400   -0.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449   -0.5109    1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913   -1.6540    0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2456    1.4058   -0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2739    0.1364    0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2585   -0.0460   -3.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3594   -1.2467   -1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9788   -2.2685   -0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1127   -2.7415   -2.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4650   -0.4528   -2.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5428   -2.5996   -2.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8392    2.7725   -0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8715    3.1163    0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0134    1.5243    2.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4014    3.6661    1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936    0.0382    2.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9164    1.9999    3.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 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
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 24 28  1  0
 28 29  1  0
 18 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 10  2  1  0
 34 16  1  0
 28 21  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  6 40  1  0
  6 41  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 14 56  1  0
 16 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 21 61  1  0
 23 62  1  0
 23 63  1  0
 25 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  0
 28 68  1  0
 29 69  1  0
 30 70  1  0
 31 71  1  0
 32 72  1  0
 33 73  1  0
 34 74  1  0
 35 75  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      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.141   9.147   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.151   7.433   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.945  -3.460   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.898  -3.140   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.914  -1.675   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.438  -3.140   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.975  -2.316   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -6.668   8.470   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.002   3.080   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.335   7.700   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       9.379  -1.199   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       7.277  -4.671   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.668   0.770   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.422  -1.675   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   13                                                            
CONECT    3   23                                                            
CONECT    4   23                                                            
CONECT    5    6   13                                                       
CONECT    6    5   15                                                       
CONECT    7   12   14                                                       
CONECT    8   14   23                                                       
CONECT    9   16   32                                                       
CONECT   10   24   25                                                       
CONECT   11   24   33                                                       
CONECT   12    1    7   15                                                  
CONECT   13    2    5   34                                                  
CONECT   14    7    8   26                                                  
CONECT   15    6   12   23                                                  
CONECT   16    9   17   35                                                  
CONECT   17   16   18   27                                                  
CONECT   18   17   19   28                                                  
CONECT   19   18   21   29                                                  
CONECT   20   22   24   30                                                  
CONECT   21   19   34   35                                                  
CONECT   22   20   32   33                                                  
CONECT   23    3    4    8   15                                             
CONECT   24   10   11   20   31                                             
CONECT   25   10                                                            
CONECT   26   14                                                            
CONECT   27   17                                                            
CONECT   28   18                                                            
CONECT   29   19                                                            
CONECT   30   20                                                            
CONECT   31   24                                                            
CONECT   32    9   22                                                       
CONECT   33   11   22                                                       
CONECT   34   13   21                                                       
CONECT   35   16   21                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

COMPND    HMDB0031936
HETATM    1  C1  UNL     1      -6.047   1.146   1.800  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.415  -0.072   1.251  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.079  -1.105   2.034  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.467  -2.236   1.302  1.00  0.00           C  
HETATM    5  O1  UNL     1      -3.481  -2.791   1.819  1.00  0.00           O  
HETATM    6  C5  UNL     1      -5.062  -2.652  -0.007  1.00  0.00           C  
HETATM    7  C6  UNL     1      -5.851  -1.521  -0.572  1.00  0.00           C  
HETATM    8  C7  UNL     1      -6.030  -1.588  -2.054  1.00  0.00           C  
HETATM    9  C8  UNL     1      -7.207  -1.464   0.090  1.00  0.00           C  
HETATM   10  C9  UNL     1      -5.132  -0.203  -0.159  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.763  -0.203  -0.701  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.825   0.880  -0.567  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.201   1.394   0.644  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.946   1.971   1.763  1.00  0.00           C  
HETATM   15  O2  UNL     1      -1.201   0.495   1.084  1.00  0.00           O  
HETATM   16  C14 UNL     1       0.078   0.907   0.927  1.00  0.00           C  
HETATM   17  O3  UNL     1       0.818   0.096   0.054  1.00  0.00           O  
HETATM   18  C15 UNL     1       2.008   0.652  -0.335  1.00  0.00           C  
HETATM   19  C16 UNL     1       3.100  -0.379  -0.095  1.00  0.00           C  
HETATM   20  O4  UNL     1       4.301   0.182  -0.490  1.00  0.00           O  
HETATM   21  C17 UNL     1       5.343  -0.729  -0.289  1.00  0.00           C  
HETATM   22  O5  UNL     1       6.298  -0.240   0.568  1.00  0.00           O  
HETATM   23  C18 UNL     1       7.328   0.315  -0.155  1.00  0.00           C  
HETATM   24  C19 UNL     1       7.375  -0.432  -1.473  1.00  0.00           C  
HETATM   25  O6  UNL     1       7.746   0.423  -2.499  1.00  0.00           O  
HETATM   26  C20 UNL     1       8.341  -1.598  -1.409  1.00  0.00           C  
HETATM   27  O7  UNL     1       8.279  -2.251  -2.635  1.00  0.00           O  
HETATM   28  C21 UNL     1       5.996  -0.974  -1.609  1.00  0.00           C  
HETATM   29  O8  UNL     1       6.013  -2.357  -1.820  1.00  0.00           O  
HETATM   30  C22 UNL     1       2.372   1.906   0.385  1.00  0.00           C  
HETATM   31  O9  UNL     1       3.742   2.147   0.213  1.00  0.00           O  
HETATM   32  C23 UNL     1       2.105   1.873   1.849  1.00  0.00           C  
HETATM   33  O10 UNL     1       1.904   3.197   2.288  1.00  0.00           O  
HETATM   34  C24 UNL     1       0.885   1.016   2.194  1.00  0.00           C  
HETATM   35  O11 UNL     1       0.215   1.667   3.218  1.00  0.00           O  
HETATM   36  H1  UNL     1      -5.964   2.000   1.107  1.00  0.00           H  
HETATM   37  H2  UNL     1      -5.655   1.353   2.814  1.00  0.00           H  
HETATM   38  H3  UNL     1      -7.147   0.979   1.941  1.00  0.00           H  
HETATM   39  H4  UNL     1      -5.248  -1.073   3.074  1.00  0.00           H  
HETATM   40  H5  UNL     1      -5.707  -3.530   0.253  1.00  0.00           H  
HETATM   41  H6  UNL     1      -4.265  -2.934  -0.713  1.00  0.00           H  
HETATM   42  H7  UNL     1      -5.121  -1.887  -2.609  1.00  0.00           H  
HETATM   43  H8  UNL     1      -6.812  -2.330  -2.277  1.00  0.00           H  
HETATM   44  H9  UNL     1      -6.410  -0.604  -2.402  1.00  0.00           H  
HETATM   45  H10 UNL     1      -7.223  -1.869   1.118  1.00  0.00           H  
HETATM   46  H11 UNL     1      -7.962  -2.070  -0.470  1.00  0.00           H  
HETATM   47  H12 UNL     1      -7.633  -0.418   0.055  1.00  0.00           H  
HETATM   48  H13 UNL     1      -5.712   0.577  -0.767  1.00  0.00           H  
HETATM   49  H14 UNL     1      -3.947  -0.327  -1.851  1.00  0.00           H  
HETATM   50  H15 UNL     1      -3.276  -1.233  -0.535  1.00  0.00           H  
HETATM   51  H16 UNL     1      -3.292   1.761  -1.182  1.00  0.00           H  
HETATM   52  H17 UNL     1      -1.932   0.685  -1.291  1.00  0.00           H  
HETATM   53  H18 UNL     1      -1.545   2.264   0.262  1.00  0.00           H  
HETATM   54  H19 UNL     1      -2.205   2.629   2.338  1.00  0.00           H  
HETATM   55  H20 UNL     1      -3.697   2.707   1.435  1.00  0.00           H  
HETATM   56  H21 UNL     1      -3.273   1.276   2.558  1.00  0.00           H  
HETATM   57  H22 UNL     1       0.078   1.917   0.463  1.00  0.00           H  
HETATM   58  H23 UNL     1       1.912   0.851  -1.443  1.00  0.00           H  
HETATM   59  H24 UNL     1       2.887  -1.340  -0.592  1.00  0.00           H  
HETATM   60  H25 UNL     1       3.145  -0.511   1.016  1.00  0.00           H  
HETATM   61  H26 UNL     1       4.891  -1.654   0.136  1.00  0.00           H  
HETATM   62  H27 UNL     1       7.246   1.406  -0.309  1.00  0.00           H  
HETATM   63  H28 UNL     1       8.274   0.136   0.426  1.00  0.00           H  
HETATM   64  H29 UNL     1       8.258  -0.046  -3.218  1.00  0.00           H  
HETATM   65  H30 UNL     1       9.359  -1.247  -1.254  1.00  0.00           H  
HETATM   66  H31 UNL     1       7.979  -2.269  -0.605  1.00  0.00           H  
HETATM   67  H32 UNL     1       9.113  -2.742  -2.826  1.00  0.00           H  
HETATM   68  H33 UNL     1       5.465  -0.453  -2.440  1.00  0.00           H  
HETATM   69  H34 UNL     1       5.543  -2.600  -2.662  1.00  0.00           H  
HETATM   70  H35 UNL     1       1.839   2.773  -0.090  1.00  0.00           H  
HETATM   71  H36 UNL     1       3.872   3.116   0.297  1.00  0.00           H  
HETATM   72  H37 UNL     1       3.013   1.524   2.381  1.00  0.00           H  
HETATM   73  H38 UNL     1       1.401   3.666   1.556  1.00  0.00           H  
HETATM   74  H39 UNL     1       1.294   0.038   2.523  1.00  0.00           H  
HETATM   75  H40 UNL     1       0.916   2.000   3.843  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    3   10
CONECT    3    4   39
CONECT    4    5    5    6
CONECT    6    7   40   41
CONECT    7    8    9   10
CONECT    8   42   43   44
CONECT    9   45   46   47
CONECT   10   11   48
CONECT   11   12   49   50
CONECT   12   13   51   52
CONECT   13   14   15   53
CONECT   14   54   55   56
CONECT   15   16
CONECT   16   17   34   57
CONECT   17   18
CONECT   18   19   30   58
CONECT   19   20   59   60
CONECT   20   21
CONECT   21   22   28   61
CONECT   22   23
CONECT   23   24   62   63
CONECT   24   25   26   28
CONECT   25   64
CONECT   26   27   65   66
CONECT   27   67
CONECT   28   29   68
CONECT   29   69
CONECT   30   31   32   70
CONECT   31   71
CONECT   32   33   34   72
CONECT   33   73
CONECT   34   35   74
CONECT   35   75
END

HMDB0031936
     RDKit          3D
Blumenol C O-[apiosyl-(1->6)-glucoside]
 75 77  0  0  0  0  0  0  0  0999 V2000
   -6.0472    1.1463    1.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4145   -0.0718    1.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0786   -1.1045    2.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4674   -2.2363    1.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4807   -2.7912    1.8189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0618   -2.6522   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8513   -1.5205   -0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0303   -1.5878   -2.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2070   -1.4636    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1316   -0.2034   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7632   -0.2031   -0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8248    0.8795   -0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2008    1.3937    0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9465    1.9708    1.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010    0.4948    1.0835 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783    0.9072    0.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8182    0.0964    0.0540 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0082    0.6521   -0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0996   -0.3785   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3011    0.1822   -0.4899 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3431   -0.7287   -0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2980   -0.2395    0.5676 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3284    0.3150   -0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3747   -0.4316   -1.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7465    0.4231   -2.4992 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3409   -1.5979   -1.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2788   -2.2506   -2.6353 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9962   -0.9745   -1.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0129   -2.3575   -1.8196 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3715    1.9065    0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420    2.1471    0.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1051    1.8733    1.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9038    3.1974    2.2882 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850    1.0157    2.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2154    1.6667    3.2184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9640    2.0005    1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6549    1.3532    2.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1474    0.9788    1.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2478   -1.0732    3.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7067   -3.5301    0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2654   -2.9338   -0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1211   -1.8869   -2.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8116   -2.3296   -2.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4104   -0.6041   -2.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2235   -1.8688    1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9625   -2.0702   -0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6327   -0.4177    0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7118    0.5773   -0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9474   -0.3272   -1.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2764   -1.2325   -0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2916    1.7610   -1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9317    0.6852   -1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5449    2.2643    0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2052    2.6289    2.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6967    2.7070    1.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2734    1.2764    2.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0780    1.9166    0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123    0.8509   -1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8869   -1.3400   -0.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449   -0.5109    1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913   -1.6540    0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2456    1.4058   -0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2739    0.1364    0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2585   -0.0460   -3.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3594   -1.2467   -1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9788   -2.2685   -0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1127   -2.7415   -2.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4650   -0.4528   -2.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5428   -2.5996   -2.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8392    2.7725   -0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8715    3.1163    0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0134    1.5243    2.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4014    3.6661    1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936    0.0382    2.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9164    1.9999    3.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 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
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 24 28  1  0
 28 29  1  0
 18 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 10  2  1  0
 34 16  1  0
 28 21  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  6 40  1  0
  6 41  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 14 56  1  0
 16 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 21 61  1  0
 23 62  1  0
 23 63  1  0
 25 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  0
 28 68  1  0
 29 69  1  0
 30 70  1  0
 31 71  1  0
 32 72  1  0
 33 73  1  0
 34 74  1  0
 35 75  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₄H₄₀O₁₁

Average Molecular Weight

504.5678

Monoisotopic Molecular Weight

504.257062122

IUPAC Name

4-(3-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}butyl)-3,5,5-trimethylcyclohex-2-en-1-one

Traditional Name

4-(3-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}butyl)-3,5,5-trimethylcyclohex-2-en-1-one

CAS Registry Number

177261-68-6

SMILES

CC(CCC1C(C)=CC(=O)CC1(C)C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C24H40O11/c1-12-7-14(26)8-23(3,4)15(12)6-5-13(2)34-21-19(29)18(28)17(27)16(35-21)9-32-22-20(30)24(31,10-25)11-33-22/h7,13,15-22,25,27-31H,5-6,8-11H2,1-4H3

InChI Key

TUDVISHNHBQYQJ-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
Megastigmane sesquiterpenoid
Sesquiterpenoid
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Cyclohexenone
Oxane
Tetrahydrofuran
Tertiary alcohol
Ketone
Cyclic ketone
Secondary alcohol
Organoheterocyclic compound
Acetal
Oxacycle
Polyol
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0031936)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031936)

Source

Endogenous

Endogenous (HMDB: HMDB0031936)

Plant

Plant (HMDB: HMDB0031936)

Animal

Animal (HMDB: HMDB0031936)

Exogenous

Food

Food (HMDB: HMDB0031936)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0031936)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0031936)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0031936)

Lipid metabolism pathway (HMDB: HMDB0031936)

Biochemical process

Lipid transport (HMDB: HMDB0031936)

Role

Biological role

Energy source (HMDB: HMDB0031936)

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	1.74 g/L	ALOGPS
logP	-0.43	ALOGPS
logP	-0.57	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	11.71	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	175.37 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	121.83 m³·mol⁻¹	ChemAxon
Polarizability	52.53 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	213.391	31661259
DarkChem	[M-H]-	206.478	31661259
DeepCCS	[M+H]+	211.965	30932474
DeepCCS	[M-H]-	209.607	30932474
DeepCCS	[M-2H]-	243.418	30932474
DeepCCS	[M+Na]+	219.127	30932474
AllCCS	[M+H]+	220.0	32859911
AllCCS	[M+H-H2O]+	218.4	32859911
AllCCS	[M+NH4]+	221.4	32859911
AllCCS	[M+Na]+	221.8	32859911
AllCCS	[M-H]-	213.1	32859911
AllCCS	[M+Na-2H]-	215.1	32859911
AllCCS	[M+HCOO]-	217.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Blumenol C O-[apiosyl-(1->6)-glucoside]	CC(CCC1C(C)=CC(=O)CC1(C)C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O	3882.7	Standard polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside]	CC(CCC1C(C)=CC(=O)CC1(C)C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O	3525.5	Standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside]	CC(CCC1C(C)=CC(=O)CC1(C)C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O	3843.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Blumenol C O-[apiosyl-(1->6)-glucoside],1TMS,isomer #1	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C(O)C1O	3832.0	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],1TMS,isomer #2	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C(O)C1O	3767.3	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],1TMS,isomer #3	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C(O)C1O	3807.4	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],1TMS,isomer #4	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C(O)C1O	3770.3	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],1TMS,isomer #5	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O[Si](C)(C)C)C1O	3748.7	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],1TMS,isomer #6	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O[Si](C)(C)C	3755.7	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],1TMS,isomer #7	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O	3732.2	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],2TMS,isomer #1	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C(O)C1O	3700.4	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],2TMS,isomer #10	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	3639.7	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],2TMS,isomer #11	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C(O)C1O	3581.3	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],2TMS,isomer #12	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3679.9	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],2TMS,isomer #13	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3649.5	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],2TMS,isomer #14	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3661.4	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],2TMS,isomer #15	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C(O)C1O	3637.0	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],2TMS,isomer #16	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3653.3	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],2TMS,isomer #17	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3659.8	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],2TMS,isomer #18	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C(O)C1O	3619.2	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],2TMS,isomer #19	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3667.6	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],2TMS,isomer #2	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3722.4	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],2TMS,isomer #20	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O[Si](C)(C)C)C1O	3578.7	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],2TMS,isomer #21	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O[Si](C)(C)C	3611.7	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],2TMS,isomer #3	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	3716.4	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],2TMS,isomer #4	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	3685.0	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],2TMS,isomer #5	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	3701.2	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],2TMS,isomer #6	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C(O)C1O	3647.2	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],2TMS,isomer #7	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3665.2	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],2TMS,isomer #8	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	3662.9	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],2TMS,isomer #9	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	3630.9	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TMS,isomer #1	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3624.2	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TMS,isomer #10	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3585.3	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TMS,isomer #11	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3592.8	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TMS,isomer #12	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	3557.7	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TMS,isomer #13	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3591.1	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TMS,isomer #14	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	3525.7	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TMS,isomer #15	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	3550.5	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TMS,isomer #16	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3571.0	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TMS,isomer #17	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3537.7	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TMS,isomer #18	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3533.8	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TMS,isomer #19	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3505.5	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TMS,isomer #2	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	3608.5	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TMS,isomer #20	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3529.3	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TMS,isomer #21	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3541.3	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TMS,isomer #22	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	3496.1	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TMS,isomer #23	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3535.4	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TMS,isomer #24	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	3465.2	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TMS,isomer #25	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	3480.8	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TMS,isomer #26	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3540.7	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TMS,isomer #27	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3549.7	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TMS,isomer #28	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3532.6	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TMS,isomer #29	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3548.3	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TMS,isomer #3	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	3579.9	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TMS,isomer #30	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3492.3	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TMS,isomer #31	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3514.0	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TMS,isomer #32	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3582.5	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TMS,isomer #33	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3496.2	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TMS,isomer #34	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3513.0	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TMS,isomer #35	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3505.4	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TMS,isomer #4	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	3577.2	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TMS,isomer #5	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C(O)C1O	3535.1	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TMS,isomer #6	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3619.4	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TMS,isomer #7	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3581.4	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TMS,isomer #8	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3596.0	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TMS,isomer #9	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3565.5	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],4TMS,isomer #1	CC1=CC(=O)CC(C)(C)C1CCC(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	3545.5	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],4TMS,isomer #10	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	3444.4	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],4TMS,isomer #11	CC1=CC(=O)CC(C)(C)C1CCC(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	3512.8	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],4TMS,isomer #12	CC1=CC(=O)CC(C)(C)C1CCC(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	3512.0	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],4TMS,isomer #13	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3486.6	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],4TMS,isomer #14	CC1=CC(=O)CC(C)(C)C1CCC(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	3514.3	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],4TMS,isomer #15	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3449.4	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],4TMS,isomer #16	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3466.4	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],4TMS,isomer #17	CC1=CC(=O)CC(C)(C)C1CCC(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	3524.2	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],4TMS,isomer #18	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3454.5	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],4TMS,isomer #19	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3463.6	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],4TMS,isomer #2	CC1=CC(=O)CC(C)(C)C1CCC(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	3510.6	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],4TMS,isomer #20	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3457.4	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],4TMS,isomer #21	CC1=CC(=O)CC(C)(C)C1CCC(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	3453.1	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],4TMS,isomer #22	CC1=CC(=O)CC(C)(C)C1CCC(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	3452.8	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],4TMS,isomer #23	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3417.3	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],4TMS,isomer #24	CC1=CC(=O)CC(C)(C)C1CCC(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	3447.1	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],4TMS,isomer #25	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3388.9	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],4TMS,isomer #26	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3396.1	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],4TMS,isomer #27	CC1=CC(=O)CC(C)(C)C1CCC(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	3469.7	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],4TMS,isomer #28	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3405.2	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],4TMS,isomer #29	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3415.0	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],4TMS,isomer #3	CC1=CC(=O)CC(C)(C)C1CCC(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	3508.3	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],4TMS,isomer #30	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3404.3	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],4TMS,isomer #31	CC1=CC(=O)CC(C)(C)C1CCC(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	3473.6	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],4TMS,isomer #32	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3417.1	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],4TMS,isomer #33	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3420.0	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],4TMS,isomer #34	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3419.2	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],4TMS,isomer #35	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3451.0	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],4TMS,isomer #4	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3470.7	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],4TMS,isomer #5	CC1=CC(=O)CC(C)(C)C1CCC(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	3506.2	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],4TMS,isomer #6	CC1=CC(=O)CC(C)(C)C1CCC(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	3508.9	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],4TMS,isomer #7	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	3464.2	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],4TMS,isomer #8	CC1=CC(=O)CC(C)(C)C1CCC(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	3502.2	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],4TMS,isomer #9	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	3437.7	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],5TMS,isomer #1	CC1=CC(=O)CC(C)(C)C1CCC(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	3448.6	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],5TMS,isomer #10	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(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	3360.8	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],5TMS,isomer #11	CC1=CC(=O)CC(C)(C)C1CCC(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	3453.6	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],5TMS,isomer #12	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(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	3377.2	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],5TMS,isomer #13	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(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	3375.2	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],5TMS,isomer #14	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(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	3379.0	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],5TMS,isomer #15	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(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	3392.8	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],5TMS,isomer #16	CC1=CC(=O)CC(C)(C)C1CCC(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	3389.3	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],5TMS,isomer #17	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(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	3317.6	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],5TMS,isomer #18	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(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	3321.8	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],5TMS,isomer #19	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(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	3315.5	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],5TMS,isomer #2	CC1=CC(=O)CC(C)(C)C1CCC(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	3447.6	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],5TMS,isomer #20	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(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	3341.3	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],5TMS,isomer #21	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(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	3350.8	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],5TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(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	3389.5	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],5TMS,isomer #4	CC1=CC(=O)CC(C)(C)C1CCC(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	3443.9	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],5TMS,isomer #5	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(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	3366.1	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],5TMS,isomer #6	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(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	3370.9	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],5TMS,isomer #7	CC1=CC(=O)CC(C)(C)C1CCC(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	3451.7	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],5TMS,isomer #8	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(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	3364.3	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],5TMS,isomer #9	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(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	3366.4	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],1TBDMS,isomer #1	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	4030.0	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],1TBDMS,isomer #2	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	3981.2	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],1TBDMS,isomer #3	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4012.8	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],1TBDMS,isomer #4	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3993.1	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],1TBDMS,isomer #5	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3965.9	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],1TBDMS,isomer #6	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3980.1	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],1TBDMS,isomer #7	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O	3938.0	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #1	CC1=CC(=O)CC(C)(C)C1CCC(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	4153.0	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #10	CC1=CC(=O)CC(C)(C)C1CCC(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	4100.2	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #11	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	4024.6	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #12	CC1=CC(=O)CC(C)(C)C1CCC(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	4129.1	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #13	CC1=CC(=O)CC(C)(C)C1CCC(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	4103.3	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #14	CC1=CC(=O)CC(C)(C)C1CCC(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	4108.5	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #15	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4058.6	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #16	CC1=CC(=O)CC(C)(C)C1CCC(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	4108.8	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #17	CC1=CC(=O)CC(C)(C)C1CCC(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	4115.0	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #18	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4050.2	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #19	CC1=CC(=O)CC(C)(C)C1CCC(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	4114.0	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #2	CC1=CC(=O)CC(C)(C)C1CCC(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	4180.4	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #20	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4019.0	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #21	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4042.1	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #3	CC1=CC(=O)CC(C)(C)C1CCC(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	4163.3	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #4	CC1=CC(=O)CC(C)(C)C1CCC(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	4141.5	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #5	CC1=CC(=O)CC(C)(C)C1CCC(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	4148.0	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #6	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	4080.5	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #7	CC1=CC(=O)CC(C)(C)C1CCC(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	4121.4	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #8	CC1=CC(=O)CC(C)(C)C1CCC(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	4115.3	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],2TBDMS,isomer #9	CC1=CC(=O)CC(C)(C)C1CCC(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	4093.8	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #1	CC1=CC(=O)CC(C)(C)C1CCC(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	4308.6	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #10	CC1=CC(=O)CC(C)(C)C1CCC(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	4297.2	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #11	CC1=CC(=O)CC(C)(C)C1CCC(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	4287.8	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #12	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1CCC(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	4168.4	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #13	CC1=CC(=O)CC(C)(C)C1CCC(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	4293.1	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #14	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1CCC(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	4156.8	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #15	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1CCC(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	4150.6	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #16	CC1=CC(=O)CC(C)(C)C1CCC(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	4263.9	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #17	CC1=CC(=O)CC(C)(C)C1CCC(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	4251.6	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #18	CC1=CC(=O)CC(C)(C)C1CCC(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	4235.0	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #19	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1CCC(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	4108.5	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #2	CC1=CC(=O)CC(C)(C)C1CCC(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	4287.8	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #20	CC1=CC(=O)CC(C)(C)C1CCC(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	4249.0	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #21	CC1=CC(=O)CC(C)(C)C1CCC(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	4248.1	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #22	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1CCC(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	4124.4	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #23	CC1=CC(=O)CC(C)(C)C1CCC(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	4247.5	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #24	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1CCC(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	4107.4	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #25	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1CCC(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	4108.8	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #26	CC1=CC(=O)CC(C)(C)C1CCC(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	4256.3	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #27	CC1=CC(=O)CC(C)(C)C1CCC(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	4250.1	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #28	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1CCC(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	4150.8	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #29	CC1=CC(=O)CC(C)(C)C1CCC(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	4252.6	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #3	CC1=CC(=O)CC(C)(C)C1CCC(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	4280.7	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #30	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1CCC(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	4131.8	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #31	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1CCC(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	4131.8	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #32	CC1=CC(=O)CC(C)(C)C1CCC(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	4256.3	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #33	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1CCC(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	4138.6	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #34	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1CCC(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	4134.9	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #35	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1CCC(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	4132.0	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #4	CC1=CC(=O)CC(C)(C)C1CCC(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	4263.3	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #5	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1CCC(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	4133.1	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #6	CC1=CC(=O)CC(C)(C)C1CCC(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	4312.4	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #7	CC1=CC(=O)CC(C)(C)C1CCC(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	4302.0	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #8	CC1=CC(=O)CC(C)(C)C1CCC(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	4285.3	Semi standard non polar	33892256
Blumenol C O-[apiosyl-(1->6)-glucoside],3TBDMS,isomer #9	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1CCC(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	4180.5	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 - Blumenol C O-[apiosyl-(1->6)-glucoside] GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dr-4232900000-1c904327dd7f296703f1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Blumenol C O-[apiosyl-(1->6)-glucoside] GC-MS (2 TMS) - 70eV, Positive	splash10-001i-4563319000-187482ca994b340b3605	2017-10-06	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 - Blumenol C O-[apiosyl-(1->6)-glucoside] 10V, Positive-QTOF	splash10-08g3-0982730000-524d6d611f8cb6abe245	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumenol C O-[apiosyl-(1->6)-glucoside] 20V, Positive-QTOF	splash10-03dl-1951000000-66d97b9fa831e5e7ff96	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumenol C O-[apiosyl-(1->6)-glucoside] 40V, Positive-QTOF	splash10-03dl-1930000000-7966d3ad22dd5c1897b5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumenol C O-[apiosyl-(1->6)-glucoside] 10V, Negative-QTOF	splash10-0pi0-0892650000-0004a2ad803fee5bafa0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumenol C O-[apiosyl-(1->6)-glucoside] 20V, Negative-QTOF	splash10-0a4i-1981200000-e249797964308c6f94aa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumenol C O-[apiosyl-(1->6)-glucoside] 40V, Negative-QTOF	splash10-0a4l-3950000000-e7d99fbcff3cca90fb55	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumenol C O-[apiosyl-(1->6)-glucoside] 10V, Positive-QTOF	splash10-07if-0910610000-af55705fa8e1d40f8407	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumenol C O-[apiosyl-(1->6)-glucoside] 20V, Positive-QTOF	splash10-0fvi-1910400000-91f77f095d4ee6776057	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumenol C O-[apiosyl-(1->6)-glucoside] 40V, Positive-QTOF	splash10-01bc-2930100000-dafceaae8646bef2a510	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumenol C O-[apiosyl-(1->6)-glucoside] 10V, Negative-QTOF	splash10-0zfr-0190060000-13646aa8720f1c118047	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumenol C O-[apiosyl-(1->6)-glucoside] 20V, Negative-QTOF	splash10-05i0-6924520000-3e2c26d64dd0b4f45909	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumenol C O-[apiosyl-(1->6)-glucoside] 40V, Negative-QTOF	splash10-0a4i-6911000000-6f35068e234cd4f5d71f	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	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

FDB008624

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

85192078

PDB ID

Not Available

ChEBI ID

169834

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 Blumenol C O-[apiosyl-(1->6)-glucoside] (HMDB0031936)

MOL for HMDB0031936 (Blumenol C O-[apiosyl-(1->6)-glucoside])

3D MOL for HMDB0031936 (Blumenol C O-[apiosyl-(1->6)-glucoside])

3D SDF for HMDB0031936 (Blumenol C O-[apiosyl-(1->6)-glucoside])

3D-SDF for HMDB0031936 (Blumenol C O-[apiosyl-(1->6)-glucoside])

PDB for HMDB0031936 (Blumenol C O-[apiosyl-(1->6)-glucoside])

3D PDB for HMDB0031936 (Blumenol C O-[apiosyl-(1->6)-glucoside])

SMILES for HMDB0031936 (Blumenol C O-[apiosyl-(1->6)-glucoside])

INCHI for HMDB0031936 (Blumenol C O-[apiosyl-(1->6)-glucoside])

Structure for HMDB0031936 (Blumenol C O-[apiosyl-(1->6)-glucoside])

3D Structure for HMDB0031936 (Blumenol C O-[apiosyl-(1->6)-glucoside])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra