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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:43:52 UTC

Update Date

2022-03-07 02:56:09 UTC

HMDB ID

HMDB0039316

Secondary Accession Numbers

HMDB39316

Metabolite Identification

Common Name

Luteone 7-glucoside

Description

Luteone 7-glucoside belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. Luteone 7-glucoside has been detected, but not quantified in, pulses and white lupines (Lupinus albus). This could make luteone 7-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Luteone 7-glucoside.

Structure

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

  Mrv0541 05061311002D          

 37 40  0  0  0  0            999 V2000
   -0.7145    4.5375    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
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    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
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  2  0  0  0  0
 12  4  1  0  0  0  0
 12  7  2  0  0  0  0
 13  6  1  0  0  0  0
 14  5  1  0  0  0  0
 15 10  2  0  0  0  0
 15 13  1  0  0  0  0
 16  7  1  0  0  0  0
 16 13  2  0  0  0  0
 17  8  2  0  0  0  0
 17 14  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 18  2  0  0  0  0
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 21 20  1  0  0  0  0
 22 15  1  0  0  0  0
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 23 19  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27  9  1  0  0  0  0
 28 12  1  0  0  0  0
 29 16  1  0  0  0  0
 30 21  1  0  0  0  0
 31 22  2  0  0  0  0
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 35 10  1  0  0  0  0
 35 18  1  0  0  0  0
 36 17  1  0  0  0  0
 36 26  1  0  0  0  0
 37 19  1  0  0  0  0
 37 26  1  0  0  0  0
M  END

HMDB0039316
     RDKit          3D
Luteone 7-glucoside
 65 68  0  0  0  0  0  0  0  0999 V2000
   -0.1333    6.0294   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5586    4.7377   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5302    4.6024    0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3653    3.6872   -0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2427    1.2352   -0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8922    0.0169   -0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2587   -0.0350   -0.4467 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1051   -1.1170   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1888   -0.8098    0.5417 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9913   -1.8686    0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4741   -1.5288    0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8232   -0.4632    1.5317 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481   -3.1379    0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7423   -4.0020    0.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3503   -2.9258   -1.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4775   -3.9758   -1.6916 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6781   -1.6223   -1.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6128   -0.7075   -2.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1674   -1.1017   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9056   -0.9636    0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9521   -0.3776    1.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1341    0.2094    2.3858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2204    0.2242   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9237    1.2596   -0.1593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8700    0.1984   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1446    1.3515   -0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7471    2.5541   -0.5707 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976    6.8716   -0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7591    6.2016    0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8194    6.0723   -1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6277    5.5383    1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1933    3.7626    1.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7952    2.5382    0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7013    2.2044   -1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6224   -2.0321    0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8670   -2.0623    1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0819   -2.4382    0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6510   -1.2714   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7961   -3.6852    0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4751   -4.9235    0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2811   -3.0874   -1.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1788   -2.0189   -1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0342   -1.7017    1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
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  9 10  1  0
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 11 14  1  0
 14 15  1  0
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 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  1  0
 20 21  2  0
 21 22  1  0
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 30 31  2  0
 31 32  1  0
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 18  9  1  0
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 31 25  1  0
  1 38  1  0
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 37 65  1  0
M  END

  Mrv0541 05061311002D          

 37 40  0  0  0  0            999 V2000
   -0.7145    4.5375    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
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 11  1  1  0  0  0  0
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 36 26  1  0  0  0  0
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 37 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039316

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C(O)C2=C(OC=C(C2=O)C2=C(O)C=C(O)C=C2)C=C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O11/c1-11(2)3-5-14-17(36-26-25(34)24(33)23(32)19(9-27)37-26)8-18-20(21(14)30)22(31)15(10-35-18)13-6-4-12(28)7-16(13)29/h3-4,6-8,10,19,23-30,32-34H,5,9H2,1-2H3

> <INCHI_KEY>
DOIIPZVFYVWPPS-UHFFFAOYSA-N

> <FORMULA>
C26H28O11

> <MOLECULAR_WEIGHT>
516.4939

> <EXACT_MASS>
516.163161738

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
52.11792212961547

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2,4-dihydroxyphenyl)-5-hydroxy-6-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
2.2338059739999996

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.714872453279908

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.089203994201997

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092344940455

> <JCHEM_POLAR_SURFACE_AREA>
186.36999999999998

> <JCHEM_REFRACTIVITY>
130.05099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2,4-dihydroxyphenyl)-5-hydroxy-6-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039316
     RDKit          3D
Luteone 7-glucoside
 65 68  0  0  0  0  0  0  0  0999 V2000
   -0.1333    6.0294   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5586    4.7377   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5302    4.6024    0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3653    3.6872   -0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    2.4126   -0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427    1.2352   -0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8922    0.0169   -0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2587   -0.0350   -0.4467 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1051   -1.1170   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1888   -0.8098    0.5417 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9913   -1.8686    0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4741   -1.5288    0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8232   -0.4632    1.5317 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481   -3.1379    0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7423   -4.0020    0.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3503   -2.9258   -1.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4775   -3.9758   -1.6916 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6781   -1.6223   -1.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6128   -0.7075   -2.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1674   -1.1017   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272   -1.0156    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8653   -2.1317    0.2735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1622   -2.1090    0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9056   -0.9636    0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3646   -0.9691    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1816   -1.5549   -0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5745   -1.5480   -0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1637   -0.9554    0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5659   -0.9499    0.8184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3441   -0.3682    1.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9521   -0.3776    1.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1341    0.2094    2.3858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2204    0.2242   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9237    1.2596   -0.1593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8700    0.1984   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1446    1.3515   -0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7471    2.5541   -0.5707 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976    6.8716   -0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7591    6.2016    0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8194    6.0723   -1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6277    5.5383    1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1933    3.7626    1.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5145    4.3791    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3279    3.8242   -1.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7952    2.5382    0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7013    2.2044   -1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6224   -2.0321    0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8670   -2.0623    1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0819   -2.4382    0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6510   -1.2714   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5800   -0.7651    2.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961   -3.6852    0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4751   -4.9235    0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2811   -3.0874   -1.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1000   -3.8156   -2.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738   -1.7668   -2.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4424   -0.5575   -3.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6286   -2.0484    0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6686   -3.0407    0.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7238   -2.0217   -1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1788   -2.0189   -1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0342   -1.7017    1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7952    0.0987    2.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5618    0.6464    3.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6591    2.8192   -0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  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
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 24 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 36  6  1  0
 18  9  1  0
 35 21  1  0
 31 25  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  9 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 17 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 23 59  1  0
 26 60  1  0
 27 61  1  0
 29 62  1  0
 30 63  1  0
 32 64  1  0
 37 65  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      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3    5   11                                                       
CONECT    4    6   12                                                       
CONECT    5    3   14                                                       
CONECT    6    4   13                                                       
CONECT    7   12   16                                                       
CONECT    8   17   18                                                       
CONECT    9   19   27                                                       
CONECT   10   15   35                                                       
CONECT   11    1    2    3                                                  
CONECT   12    4    7   28                                                  
CONECT   13    6   15   16                                                  
CONECT   14    5   17   21                                                  
CONECT   15   10   13   22                                                  
CONECT   16    7   13   29                                                  
CONECT   17    8   14   36                                                  
CONECT   18    8   20   35                                                  
CONECT   19    9   23   37                                                  
CONECT   20   18   21   22                                                  
CONECT   21   14   20   30                                                  
CONECT   22   15   20   31                                                  
CONECT   23   19   24   32                                                  
CONECT   24   23   25   33                                                  
CONECT   25   24   26   34                                                  
CONECT   26   25   36   37                                                  
CONECT   27    9                                                            
CONECT   28   12                                                            
CONECT   29   16                                                            
CONECT   30   21                                                            
CONECT   31   22                                                            
CONECT   32   23                                                            
CONECT   33   24                                                            
CONECT   34   25                                                            
CONECT   35   10   18                                                       
CONECT   36   17   26                                                       
CONECT   37   19   26                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0039316
HETATM    1  C1  UNL     1      -0.133   6.029  -0.330  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.559   4.738  -0.163  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.530   4.602   0.970  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.365   3.687  -0.973  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.072   2.413  -0.779  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.243   1.235  -0.504  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.892   0.017  -0.341  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.259  -0.035  -0.447  1.00  0.00           O  
HETATM    9  C8  UNL     1       3.105  -1.117  -0.277  1.00  0.00           C  
HETATM   10  O2  UNL     1       4.189  -0.810   0.542  1.00  0.00           O  
HETATM   11  C9  UNL     1       4.991  -1.869   0.864  1.00  0.00           C  
HETATM   12  C10 UNL     1       6.474  -1.529   0.708  1.00  0.00           C  
HETATM   13  O3  UNL     1       6.823  -0.463   1.532  1.00  0.00           O  
HETATM   14  C11 UNL     1       4.648  -3.138   0.147  1.00  0.00           C  
HETATM   15  O4  UNL     1       5.742  -4.002   0.221  1.00  0.00           O  
HETATM   16  C12 UNL     1       4.350  -2.926  -1.321  1.00  0.00           C  
HETATM   17  O5  UNL     1       3.478  -3.976  -1.692  1.00  0.00           O  
HETATM   18  C13 UNL     1       3.678  -1.622  -1.596  1.00  0.00           C  
HETATM   19  O6  UNL     1       4.613  -0.707  -2.065  1.00  0.00           O  
HETATM   20  C14 UNL     1       0.167  -1.102  -0.080  1.00  0.00           C  
HETATM   21  C15 UNL     1      -1.227  -1.016   0.022  1.00  0.00           C  
HETATM   22  O7  UNL     1      -1.865  -2.132   0.274  1.00  0.00           O  
HETATM   23  C16 UNL     1      -3.162  -2.109   0.377  1.00  0.00           C  
HETATM   24  C17 UNL     1      -3.906  -0.964   0.235  1.00  0.00           C  
HETATM   25  C18 UNL     1      -5.365  -0.969   0.359  1.00  0.00           C  
HETATM   26  C19 UNL     1      -6.182  -1.555  -0.580  1.00  0.00           C  
HETATM   27  C20 UNL     1      -7.574  -1.548  -0.427  1.00  0.00           C  
HETATM   28  C21 UNL     1      -8.164  -0.955   0.665  1.00  0.00           C  
HETATM   29  O8  UNL     1      -9.566  -0.950   0.818  1.00  0.00           O  
HETATM   30  C22 UNL     1      -7.344  -0.368   1.605  1.00  0.00           C  
HETATM   31  C23 UNL     1      -5.952  -0.378   1.448  1.00  0.00           C  
HETATM   32  O9  UNL     1      -5.134   0.209   2.386  1.00  0.00           O  
HETATM   33  C24 UNL     1      -3.220   0.224  -0.033  1.00  0.00           C  
HETATM   34  O10 UNL     1      -3.924   1.260  -0.159  1.00  0.00           O  
HETATM   35  C25 UNL     1      -1.870   0.198  -0.141  1.00  0.00           C  
HETATM   36  C26 UNL     1      -1.145   1.351  -0.408  1.00  0.00           C  
HETATM   37  O11 UNL     1      -1.747   2.554  -0.571  1.00  0.00           O  
HETATM   38  H1  UNL     1       0.598   6.872  -0.333  1.00  0.00           H  
HETATM   39  H2  UNL     1      -0.759   6.202   0.584  1.00  0.00           H  
HETATM   40  H3  UNL     1      -0.819   6.072  -1.178  1.00  0.00           H  
HETATM   41  H4  UNL     1       1.628   5.538   1.533  1.00  0.00           H  
HETATM   42  H5  UNL     1       1.193   3.763   1.589  1.00  0.00           H  
HETATM   43  H6  UNL     1       2.515   4.379   0.507  1.00  0.00           H  
HETATM   44  H7  UNL     1      -0.328   3.824  -1.789  1.00  0.00           H  
HETATM   45  H8  UNL     1       1.795   2.538   0.077  1.00  0.00           H  
HETATM   46  H9  UNL     1       1.701   2.204  -1.696  1.00  0.00           H  
HETATM   47  H10 UNL     1       2.622  -2.032   0.166  1.00  0.00           H  
HETATM   48  H11 UNL     1       4.867  -2.062   1.966  1.00  0.00           H  
HETATM   49  H12 UNL     1       7.082  -2.438   0.923  1.00  0.00           H  
HETATM   50  H13 UNL     1       6.651  -1.271  -0.335  1.00  0.00           H  
HETATM   51  H14 UNL     1       7.580  -0.765   2.095  1.00  0.00           H  
HETATM   52  H15 UNL     1       3.796  -3.685   0.628  1.00  0.00           H  
HETATM   53  H16 UNL     1       5.475  -4.924   0.418  1.00  0.00           H  
HETATM   54  H17 UNL     1       5.281  -3.087  -1.909  1.00  0.00           H  
HETATM   55  H18 UNL     1       3.100  -3.816  -2.580  1.00  0.00           H  
HETATM   56  H19 UNL     1       2.874  -1.767  -2.344  1.00  0.00           H  
HETATM   57  H20 UNL     1       4.442  -0.557  -3.034  1.00  0.00           H  
HETATM   58  H21 UNL     1       0.629  -2.048   0.049  1.00  0.00           H  
HETATM   59  H22 UNL     1      -3.669  -3.041   0.585  1.00  0.00           H  
HETATM   60  H23 UNL     1      -5.724  -2.022  -1.444  1.00  0.00           H  
HETATM   61  H24 UNL     1      -8.179  -2.019  -1.189  1.00  0.00           H  
HETATM   62  H25 UNL     1     -10.034  -1.702   1.308  1.00  0.00           H  
HETATM   63  H26 UNL     1      -7.795   0.099   2.465  1.00  0.00           H  
HETATM   64  H27 UNL     1      -5.562   0.646   3.191  1.00  0.00           H  
HETATM   65  H28 UNL     1      -2.659   2.819  -0.542  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3    4    4
CONECT    3   41   42   43
CONECT    4    5   44
CONECT    5    6   45   46
CONECT    6    7    7   36
CONECT    7    8   20
CONECT    8    9
CONECT    9   10   18   47
CONECT   10   11
CONECT   11   12   14   48
CONECT   12   13   49   50
CONECT   13   51
CONECT   14   15   16   52
CONECT   15   53
CONECT   16   17   18   54
CONECT   17   55
CONECT   18   19   56
CONECT   19   57
CONECT   20   21   21   58
CONECT   21   22   35
CONECT   22   23
CONECT   23   24   24   59
CONECT   24   25   33
CONECT   25   26   26   31
CONECT   26   27   60
CONECT   27   28   28   61
CONECT   28   29   30
CONECT   29   62
CONECT   30   31   31   63
CONECT   31   32
CONECT   32   64
CONECT   33   34   34   35
CONECT   35   36   36
CONECT   36   37
CONECT   37   65
END

HMDB0039316
     RDKit          3D
Luteone 7-glucoside
 65 68  0  0  0  0  0  0  0  0999 V2000
   -0.1333    6.0294   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5586    4.7377   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5302    4.6024    0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3653    3.6872   -0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    2.4126   -0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427    1.2352   -0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8922    0.0169   -0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2587   -0.0350   -0.4467 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1051   -1.1170   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1888   -0.8098    0.5417 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9913   -1.8686    0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4741   -1.5288    0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8232   -0.4632    1.5317 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481   -3.1379    0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7423   -4.0020    0.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3503   -2.9258   -1.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4775   -3.9758   -1.6916 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6781   -1.6223   -1.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6128   -0.7075   -2.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1674   -1.1017   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272   -1.0156    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8653   -2.1317    0.2735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1622   -2.1090    0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9056   -0.9636    0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3646   -0.9691    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1816   -1.5549   -0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5745   -1.5480   -0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1637   -0.9554    0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5659   -0.9499    0.8184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3441   -0.3682    1.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9521   -0.3776    1.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1341    0.2094    2.3858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2204    0.2242   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9237    1.2596   -0.1593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8700    0.1984   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1446    1.3515   -0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7471    2.5541   -0.5707 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976    6.8716   -0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7591    6.2016    0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8194    6.0723   -1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6277    5.5383    1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1933    3.7626    1.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5145    4.3791    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3279    3.8242   -1.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7952    2.5382    0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7013    2.2044   -1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6224   -2.0321    0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8670   -2.0623    1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0819   -2.4382    0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6510   -1.2714   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5800   -0.7651    2.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961   -3.6852    0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4751   -4.9235    0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2811   -3.0874   -1.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1000   -3.8156   -2.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738   -1.7668   -2.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4424   -0.5575   -3.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6286   -2.0484    0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6686   -3.0407    0.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7238   -2.0217   -1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1788   -2.0189   -1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0342   -1.7017    1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7952    0.0987    2.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5618    0.6464    3.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6591    2.8192   -0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  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
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 24 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 36  6  1  0
 18  9  1  0
 35 21  1  0
 31 25  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  9 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 17 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 23 59  1  0
 26 60  1  0
 27 61  1  0
 29 62  1  0
 30 63  1  0
 32 64  1  0
 37 65  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5,7,2',4'-Tetrahydroxy-6-prenylisoflavone 7-O-glucoside	HMDB
Iuteone 7-O-glucoside	HMDB

Chemical Formula

C₂₆H₂₈O₁₁

Average Molecular Weight

516.4939

Monoisotopic Molecular Weight

516.163161738

IUPAC Name

3-(2,4-dihydroxyphenyl)-5-hydroxy-6-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

3-(2,4-dihydroxyphenyl)-5-hydroxy-6-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

CAS Registry Number

137351-15-6

SMILES

CC(C)=CCC1=C(O)C2=C(OC=C(C2=O)C2=C(O)C=C(O)C=C2)C=C1OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C26H28O11/c1-11(2)3-5-14-17(36-26-25(34)24(33)23(32)19(9-27)37-26)8-18-20(21(14)30)22(31)15(10-35-18)13-6-4-12(28)7-16(13)29/h3-4,6-8,10,19,23-30,32-34H,5,9H2,1-2H3

InChI Key

DOIIPZVFYVWPPS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavonoid O-glycosides

Direct Parent

Isoflavonoid O-glycosides

Alternative Parents

Substituents

Isoflavonoid o-glycoside
Isoflavonoid-7-o-glycoside
6-prenylated isoflavanone
Hydroxyisoflavonoid
Isoflavone
Phenolic glycoside
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Monocyclic benzene moiety
Benzenoid
Oxane
Pyran
Monosaccharide
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Alcohol
Primary alcohol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039316)
Cytoplasm (HMDB: HMDB0039316)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039316)

Source

Exogenous

Exogenous (HMDB: HMDB0039316)

Food

Food (HMDB: HMDB0039316)

Pulse

Other pulse

White lupine (FooDB: FOOD00403)

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Plant (HMDB: HMDB0039316)
Fabaceae (HMDB: HMDB0039316)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039316)

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	0.3 g/L	ALOGPS
logP	1.5	ALOGPS
logP	2.23	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	8.09	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	186.37 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	130.05 m³·mol⁻¹	ChemAxon
Polarizability	52.12 Å³	ChemAxon
Number of Rings	4	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
DeepCCS	[M+H]+	208.855	30932474
DeepCCS	[M-H]-	206.459	30932474
DeepCCS	[M-2H]-	239.343	30932474
DeepCCS	[M+Na]+	214.768	30932474
AllCCS	[M+H]+	221.1	32859911
AllCCS	[M+H-H2O]+	219.2	32859911
AllCCS	[M+NH4]+	222.8	32859911
AllCCS	[M+Na]+	223.3	32859911
AllCCS	[M-H]-	218.9	32859911
AllCCS	[M+Na-2H]-	220.3	32859911
AllCCS	[M+HCOO]-	222.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Luteone 7-glucoside	CC(C)=CCC1=C(O)C2=C(OC=C(C2=O)C2=C(O)C=C(O)C=C2)C=C1OC1OC(CO)C(O)C(O)C1O	5295.6	Standard polar	33892256
Luteone 7-glucoside	CC(C)=CCC1=C(O)C2=C(OC=C(C2=O)C2=C(O)C=C(O)C=C2)C=C1OC1OC(CO)C(O)C(O)C1O	4255.4	Standard non polar	33892256
Luteone 7-glucoside	CC(C)=CCC1=C(O)C2=C(OC=C(C2=O)C2=C(O)C=C(O)C=C2)C=C1OC1OC(CO)C(O)C(O)C1O	4752.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Luteone 7-glucoside,1TMS,isomer #1	CC(C)=CCC1=C(OC2OC(CO)C(O)C(O)C2O)C=C2OC=C(C3=CC=C(O)C=C3O)C(=O)C2=C1O[Si](C)(C)C	4518.2	Semi standard non polar	33892256
Luteone 7-glucoside,1TMS,isomer #2	CC(C)=CCC1=C(OC2OC(CO)C(O)C(O)C2O)C=C2OC=C(C3=CC=C(O)C=C3O[Si](C)(C)C)C(=O)C2=C1O	4555.6	Semi standard non polar	33892256
Luteone 7-glucoside,1TMS,isomer #3	CC(C)=CCC1=C(OC2OC(CO)C(O)C(O)C2O)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3O)C(=O)C2=C1O	4577.0	Semi standard non polar	33892256
Luteone 7-glucoside,1TMS,isomer #4	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C=C2OC=C(C3=CC=C(O)C=C3O)C(=O)C2=C1O	4576.5	Semi standard non polar	33892256
Luteone 7-glucoside,1TMS,isomer #5	CC(C)=CCC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C2OC=C(C3=CC=C(O)C=C3O)C(=O)C2=C1O	4553.0	Semi standard non polar	33892256
Luteone 7-glucoside,1TMS,isomer #6	CC(C)=CCC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C2OC=C(C3=CC=C(O)C=C3O)C(=O)C2=C1O	4545.2	Semi standard non polar	33892256
Luteone 7-glucoside,1TMS,isomer #7	CC(C)=CCC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O)C=C3O)C(=O)C2=C1O	4568.5	Semi standard non polar	33892256
Luteone 7-glucoside,2TMS,isomer #1	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C=C2OC=C(C3=CC=C(O)C=C3O)C(=O)C2=C1O[Si](C)(C)C	4346.9	Semi standard non polar	33892256
Luteone 7-glucoside,2TMS,isomer #10	CC(C)=CCC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O)C=C3O[Si](C)(C)C)C(=O)C2=C1O	4394.5	Semi standard non polar	33892256
Luteone 7-glucoside,2TMS,isomer #11	CC(C)=CCC1=C(OC2OC(CO)C(O)C(O)C2O)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)C(=O)C2=C1O	4409.8	Semi standard non polar	33892256
Luteone 7-glucoside,2TMS,isomer #12	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3O)C(=O)C2=C1O	4406.1	Semi standard non polar	33892256
Luteone 7-glucoside,2TMS,isomer #13	CC(C)=CCC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3O)C(=O)C2=C1O	4398.8	Semi standard non polar	33892256
Luteone 7-glucoside,2TMS,isomer #14	CC(C)=CCC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3O)C(=O)C2=C1O	4380.2	Semi standard non polar	33892256
Luteone 7-glucoside,2TMS,isomer #15	CC(C)=CCC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3O)C(=O)C2=C1O	4408.3	Semi standard non polar	33892256
Luteone 7-glucoside,2TMS,isomer #16	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C2OC=C(C3=CC=C(O)C=C3O)C(=O)C2=C1O	4418.8	Semi standard non polar	33892256
Luteone 7-glucoside,2TMS,isomer #17	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C2OC=C(C3=CC=C(O)C=C3O)C(=O)C2=C1O	4396.1	Semi standard non polar	33892256
Luteone 7-glucoside,2TMS,isomer #18	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O)C=C3O)C(=O)C2=C1O	4424.8	Semi standard non polar	33892256
Luteone 7-glucoside,2TMS,isomer #19	CC(C)=CCC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C2OC=C(C3=CC=C(O)C=C3O)C(=O)C2=C1O	4404.1	Semi standard non polar	33892256
Luteone 7-glucoside,2TMS,isomer #2	CC(C)=CCC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C2OC=C(C3=CC=C(O)C=C3O)C(=O)C2=C1O[Si](C)(C)C	4336.1	Semi standard non polar	33892256
Luteone 7-glucoside,2TMS,isomer #20	CC(C)=CCC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O)C=C3O)C(=O)C2=C1O	4416.4	Semi standard non polar	33892256
Luteone 7-glucoside,2TMS,isomer #21	CC(C)=CCC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O)C=C3O)C(=O)C2=C1O	4434.3	Semi standard non polar	33892256
Luteone 7-glucoside,2TMS,isomer #3	CC(C)=CCC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C2OC=C(C3=CC=C(O)C=C3O)C(=O)C2=C1O[Si](C)(C)C	4316.2	Semi standard non polar	33892256
Luteone 7-glucoside,2TMS,isomer #4	CC(C)=CCC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O)C=C3O)C(=O)C2=C1O[Si](C)(C)C	4346.4	Semi standard non polar	33892256
Luteone 7-glucoside,2TMS,isomer #5	CC(C)=CCC1=C(OC2OC(CO)C(O)C(O)C2O)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3O)C(=O)C2=C1O[Si](C)(C)C	4376.1	Semi standard non polar	33892256
Luteone 7-glucoside,2TMS,isomer #6	CC(C)=CCC1=C(OC2OC(CO)C(O)C(O)C2O)C=C2OC=C(C3=CC=C(O)C=C3O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C	4346.5	Semi standard non polar	33892256
Luteone 7-glucoside,2TMS,isomer #7	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C=C2OC=C(C3=CC=C(O)C=C3O[Si](C)(C)C)C(=O)C2=C1O	4379.1	Semi standard non polar	33892256
Luteone 7-glucoside,2TMS,isomer #8	CC(C)=CCC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C2OC=C(C3=CC=C(O)C=C3O[Si](C)(C)C)C(=O)C2=C1O	4383.2	Semi standard non polar	33892256
Luteone 7-glucoside,2TMS,isomer #9	CC(C)=CCC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C2OC=C(C3=CC=C(O)C=C3O[Si](C)(C)C)C(=O)C2=C1O	4361.9	Semi standard non polar	33892256
Luteone 7-glucoside,3TMS,isomer #1	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C2OC=C(C3=CC=C(O)C=C3O)C(=O)C2=C1O[Si](C)(C)C	4271.0	Semi standard non polar	33892256
Luteone 7-glucoside,3TMS,isomer #10	CC(C)=CCC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O)C=C3O)C(=O)C2=C1O[Si](C)(C)C	4279.5	Semi standard non polar	33892256
Luteone 7-glucoside,3TMS,isomer #11	CC(C)=CCC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3O)C(=O)C2=C1O[Si](C)(C)C	4232.8	Semi standard non polar	33892256
Luteone 7-glucoside,3TMS,isomer #12	CC(C)=CCC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C2OC=C(C3=CC=C(O)C=C3O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C	4191.4	Semi standard non polar	33892256
Luteone 7-glucoside,3TMS,isomer #13	CC(C)=CCC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3O)C(=O)C2=C1O[Si](C)(C)C	4275.5	Semi standard non polar	33892256
Luteone 7-glucoside,3TMS,isomer #14	CC(C)=CCC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O)C=C3O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C	4234.5	Semi standard non polar	33892256
Luteone 7-glucoside,3TMS,isomer #15	CC(C)=CCC1=C(OC2OC(CO)C(O)C(O)C2O)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C	4254.3	Semi standard non polar	33892256
Luteone 7-glucoside,3TMS,isomer #16	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C2OC=C(C3=CC=C(O)C=C3O[Si](C)(C)C)C(=O)C2=C1O	4295.1	Semi standard non polar	33892256
Luteone 7-glucoside,3TMS,isomer #17	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C2OC=C(C3=CC=C(O)C=C3O[Si](C)(C)C)C(=O)C2=C1O	4266.1	Semi standard non polar	33892256
Luteone 7-glucoside,3TMS,isomer #18	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O)C=C3O[Si](C)(C)C)C(=O)C2=C1O	4296.9	Semi standard non polar	33892256
Luteone 7-glucoside,3TMS,isomer #19	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)C(=O)C2=C1O	4288.4	Semi standard non polar	33892256
Luteone 7-glucoside,3TMS,isomer #2	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C2OC=C(C3=CC=C(O)C=C3O)C(=O)C2=C1O[Si](C)(C)C	4249.6	Semi standard non polar	33892256
Luteone 7-glucoside,3TMS,isomer #20	CC(C)=CCC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C2OC=C(C3=CC=C(O)C=C3O[Si](C)(C)C)C(=O)C2=C1O	4287.4	Semi standard non polar	33892256
Luteone 7-glucoside,3TMS,isomer #21	CC(C)=CCC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O)C=C3O[Si](C)(C)C)C(=O)C2=C1O	4296.2	Semi standard non polar	33892256
Luteone 7-glucoside,3TMS,isomer #22	CC(C)=CCC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)C(=O)C2=C1O	4283.6	Semi standard non polar	33892256
Luteone 7-glucoside,3TMS,isomer #23	CC(C)=CCC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O)C=C3O[Si](C)(C)C)C(=O)C2=C1O	4307.4	Semi standard non polar	33892256
Luteone 7-glucoside,3TMS,isomer #24	CC(C)=CCC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)C(=O)C2=C1O	4242.3	Semi standard non polar	33892256
Luteone 7-glucoside,3TMS,isomer #25	CC(C)=CCC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)C(=O)C2=C1O	4301.1	Semi standard non polar	33892256
Luteone 7-glucoside,3TMS,isomer #26	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3O)C(=O)C2=C1O	4334.6	Semi standard non polar	33892256
Luteone 7-glucoside,3TMS,isomer #27	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3O)C(=O)C2=C1O	4300.6	Semi standard non polar	33892256
Luteone 7-glucoside,3TMS,isomer #28	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3O)C(=O)C2=C1O	4335.8	Semi standard non polar	33892256
Luteone 7-glucoside,3TMS,isomer #29	CC(C)=CCC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3O)C(=O)C2=C1O	4317.9	Semi standard non polar	33892256
Luteone 7-glucoside,3TMS,isomer #3	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O)C=C3O)C(=O)C2=C1O[Si](C)(C)C	4279.0	Semi standard non polar	33892256
Luteone 7-glucoside,3TMS,isomer #30	CC(C)=CCC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3O)C(=O)C2=C1O	4328.7	Semi standard non polar	33892256
Luteone 7-glucoside,3TMS,isomer #31	CC(C)=CCC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3O)C(=O)C2=C1O	4340.1	Semi standard non polar	33892256
Luteone 7-glucoside,3TMS,isomer #32	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C2OC=C(C3=CC=C(O)C=C3O)C(=O)C2=C1O	4345.4	Semi standard non polar	33892256
Luteone 7-glucoside,3TMS,isomer #33	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O)C=C3O)C(=O)C2=C1O	4385.3	Semi standard non polar	33892256
Luteone 7-glucoside,3TMS,isomer #34	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O)C=C3O)C(=O)C2=C1O	4358.4	Semi standard non polar	33892256
Luteone 7-glucoside,3TMS,isomer #35	CC(C)=CCC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O)C=C3O)C(=O)C2=C1O	4371.9	Semi standard non polar	33892256
Luteone 7-glucoside,3TMS,isomer #4	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3O)C(=O)C2=C1O[Si](C)(C)C	4264.4	Semi standard non polar	33892256
Luteone 7-glucoside,3TMS,isomer #5	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C=C2OC=C(C3=CC=C(O)C=C3O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C	4215.0	Semi standard non polar	33892256
Luteone 7-glucoside,3TMS,isomer #6	CC(C)=CCC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C2OC=C(C3=CC=C(O)C=C3O)C(=O)C2=C1O[Si](C)(C)C	4264.1	Semi standard non polar	33892256
Luteone 7-glucoside,3TMS,isomer #7	CC(C)=CCC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O)C=C3O)C(=O)C2=C1O[Si](C)(C)C	4272.3	Semi standard non polar	33892256
Luteone 7-glucoside,3TMS,isomer #8	CC(C)=CCC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3O)C(=O)C2=C1O[Si](C)(C)C	4262.1	Semi standard non polar	33892256
Luteone 7-glucoside,3TMS,isomer #9	CC(C)=CCC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C2OC=C(C3=CC=C(O)C=C3O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C	4219.5	Semi standard non polar	33892256
Luteone 7-glucoside,4TMS,isomer #1	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C2OC=C(C3=CC=C(O)C=C3O)C(=O)C2=C1O[Si](C)(C)C	4258.8	Semi standard non polar	33892256
Luteone 7-glucoside,4TMS,isomer #10	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C	4176.4	Semi standard non polar	33892256
Luteone 7-glucoside,4TMS,isomer #11	CC(C)=CCC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O)C=C3O)C(=O)C2=C1O[Si](C)(C)C	4274.0	Semi standard non polar	33892256
Luteone 7-glucoside,4TMS,isomer #12	CC(C)=CCC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3O)C(=O)C2=C1O[Si](C)(C)C	4221.7	Semi standard non polar	33892256
Luteone 7-glucoside,4TMS,isomer #13	CC(C)=CCC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C2OC=C(C3=CC=C(O)C=C3O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C	4173.1	Semi standard non polar	33892256
Luteone 7-glucoside,4TMS,isomer #14	CC(C)=CCC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3O)C(=O)C2=C1O[Si](C)(C)C	4240.7	Semi standard non polar	33892256
Luteone 7-glucoside,4TMS,isomer #15	CC(C)=CCC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O)C=C3O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C	4193.9	Semi standard non polar	33892256
Luteone 7-glucoside,4TMS,isomer #16	CC(C)=CCC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C	4175.8	Semi standard non polar	33892256
Luteone 7-glucoside,4TMS,isomer #17	CC(C)=CCC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3O)C(=O)C2=C1O[Si](C)(C)C	4237.0	Semi standard non polar	33892256
Luteone 7-glucoside,4TMS,isomer #18	CC(C)=CCC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O)C=C3O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C	4187.5	Semi standard non polar	33892256
Luteone 7-glucoside,4TMS,isomer #19	CC(C)=CCC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C	4139.2	Semi standard non polar	33892256
Luteone 7-glucoside,4TMS,isomer #2	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O)C=C3O)C(=O)C2=C1O[Si](C)(C)C	4292.3	Semi standard non polar	33892256
Luteone 7-glucoside,4TMS,isomer #20	CC(C)=CCC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C	4190.1	Semi standard non polar	33892256
Luteone 7-glucoside,4TMS,isomer #21	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C2OC=C(C3=CC=C(O)C=C3O[Si](C)(C)C)C(=O)C2=C1O	4270.0	Semi standard non polar	33892256
Luteone 7-glucoside,4TMS,isomer #22	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O)C=C3O[Si](C)(C)C)C(=O)C2=C1O	4309.1	Semi standard non polar	33892256
Luteone 7-glucoside,4TMS,isomer #23	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)C(=O)C2=C1O	4240.4	Semi standard non polar	33892256
Luteone 7-glucoside,4TMS,isomer #24	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O)C=C3O[Si](C)(C)C)C(=O)C2=C1O	4279.4	Semi standard non polar	33892256
Luteone 7-glucoside,4TMS,isomer #25	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)C(=O)C2=C1O	4201.5	Semi standard non polar	33892256
Luteone 7-glucoside,4TMS,isomer #26	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)C(=O)C2=C1O	4251.3	Semi standard non polar	33892256
Luteone 7-glucoside,4TMS,isomer #27	CC(C)=CCC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O)C=C3O[Si](C)(C)C)C(=O)C2=C1O	4288.6	Semi standard non polar	33892256
Luteone 7-glucoside,4TMS,isomer #28	CC(C)=CCC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)C(=O)C2=C1O	4225.8	Semi standard non polar	33892256
Luteone 7-glucoside,4TMS,isomer #29	CC(C)=CCC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)C(=O)C2=C1O	4248.1	Semi standard non polar	33892256
Luteone 7-glucoside,4TMS,isomer #3	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3O)C(=O)C2=C1O[Si](C)(C)C	4234.1	Semi standard non polar	33892256
Luteone 7-glucoside,4TMS,isomer #30	CC(C)=CCC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)C(=O)C2=C1O	4244.7	Semi standard non polar	33892256
Luteone 7-glucoside,4TMS,isomer #31	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3O)C(=O)C2=C1O	4306.3	Semi standard non polar	33892256
Luteone 7-glucoside,4TMS,isomer #32	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3O)C(=O)C2=C1O	4347.3	Semi standard non polar	33892256
Luteone 7-glucoside,4TMS,isomer #33	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3O)C(=O)C2=C1O	4318.4	Semi standard non polar	33892256
Luteone 7-glucoside,4TMS,isomer #34	CC(C)=CCC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3O)C(=O)C2=C1O	4332.9	Semi standard non polar	33892256
Luteone 7-glucoside,4TMS,isomer #35	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O)C=C3O)C(=O)C2=C1O	4402.8	Semi standard non polar	33892256
Luteone 7-glucoside,4TMS,isomer #4	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C2OC=C(C3=CC=C(O)C=C3O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C	4184.0	Semi standard non polar	33892256
Luteone 7-glucoside,4TMS,isomer #5	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O)C=C3O)C(=O)C2=C1O[Si](C)(C)C	4267.2	Semi standard non polar	33892256
Luteone 7-glucoside,4TMS,isomer #6	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3O)C(=O)C2=C1O[Si](C)(C)C	4208.3	Semi standard non polar	33892256
Luteone 7-glucoside,4TMS,isomer #7	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C2OC=C(C3=CC=C(O)C=C3O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C	4159.3	Semi standard non polar	33892256
Luteone 7-glucoside,4TMS,isomer #8	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3O)C(=O)C2=C1O[Si](C)(C)C	4241.9	Semi standard non polar	33892256
Luteone 7-glucoside,4TMS,isomer #9	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O)C=C3O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C	4190.6	Semi standard non polar	33892256
Luteone 7-glucoside,5TMS,isomer #1	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O)C=C3O)C(=O)C2=C1O[Si](C)(C)C	4288.9	Semi standard non polar	33892256
Luteone 7-glucoside,5TMS,isomer #10	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C	4162.1	Semi standard non polar	33892256
Luteone 7-glucoside,5TMS,isomer #11	CC(C)=CCC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3O)C(=O)C2=C1O[Si](C)(C)C	4223.9	Semi standard non polar	33892256
Luteone 7-glucoside,5TMS,isomer #12	CC(C)=CCC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O)C=C3O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C	4176.4	Semi standard non polar	33892256
Luteone 7-glucoside,5TMS,isomer #13	CC(C)=CCC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C	4123.5	Semi standard non polar	33892256
Luteone 7-glucoside,5TMS,isomer #14	CC(C)=CCC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C	4155.4	Semi standard non polar	33892256
Luteone 7-glucoside,5TMS,isomer #15	CC(C)=CCC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C	4140.8	Semi standard non polar	33892256
Luteone 7-glucoside,5TMS,isomer #16	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O)C=C3O[Si](C)(C)C)C(=O)C2=C1O	4312.5	Semi standard non polar	33892256
Luteone 7-glucoside,5TMS,isomer #17	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)C(=O)C2=C1O	4205.2	Semi standard non polar	33892256
Luteone 7-glucoside,5TMS,isomer #18	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)C(=O)C2=C1O	4254.9	Semi standard non polar	33892256
Luteone 7-glucoside,5TMS,isomer #19	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)C(=O)C2=C1O	4224.6	Semi standard non polar	33892256
Luteone 7-glucoside,5TMS,isomer #2	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3O)C(=O)C2=C1O[Si](C)(C)C	4191.9	Semi standard non polar	33892256
Luteone 7-glucoside,5TMS,isomer #20	CC(C)=CCC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)C(=O)C2=C1O	4232.2	Semi standard non polar	33892256
Luteone 7-glucoside,5TMS,isomer #21	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3O)C(=O)C2=C1O	4347.3	Semi standard non polar	33892256
Luteone 7-glucoside,5TMS,isomer #3	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C2OC=C(C3=CC=C(O)C=C3O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C	4148.4	Semi standard non polar	33892256
Luteone 7-glucoside,5TMS,isomer #4	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3O)C(=O)C2=C1O[Si](C)(C)C	4239.7	Semi standard non polar	33892256
Luteone 7-glucoside,5TMS,isomer #5	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O)C=C3O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C	4195.1	Semi standard non polar	33892256
Luteone 7-glucoside,5TMS,isomer #6	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C	4151.6	Semi standard non polar	33892256
Luteone 7-glucoside,5TMS,isomer #7	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3O)C(=O)C2=C1O[Si](C)(C)C	4212.5	Semi standard non polar	33892256
Luteone 7-glucoside,5TMS,isomer #8	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O)C=C3O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C	4167.5	Semi standard non polar	33892256
Luteone 7-glucoside,5TMS,isomer #9	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C	4116.7	Semi standard non polar	33892256
Luteone 7-glucoside,1TBDMS,isomer #1	CC(C)=CCC1=C(OC2OC(CO)C(O)C(O)C2O)C=C2OC=C(C3=CC=C(O)C=C3O)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4779.8	Semi standard non polar	33892256
Luteone 7-glucoside,1TBDMS,isomer #2	CC(C)=CCC1=C(OC2OC(CO)C(O)C(O)C2O)C=C2OC=C(C3=CC=C(O)C=C3O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O	4760.2	Semi standard non polar	33892256
Luteone 7-glucoside,1TBDMS,isomer #3	CC(C)=CCC1=C(OC2OC(CO)C(O)C(O)C2O)C=C2OC=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O)C(=O)C2=C1O	4795.2	Semi standard non polar	33892256
Luteone 7-glucoside,1TBDMS,isomer #4	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C2OC=C(C3=CC=C(O)C=C3O)C(=O)C2=C1O	4818.2	Semi standard non polar	33892256
Luteone 7-glucoside,1TBDMS,isomer #5	CC(C)=CCC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C2OC=C(C3=CC=C(O)C=C3O)C(=O)C2=C1O	4814.2	Semi standard non polar	33892256
Luteone 7-glucoside,1TBDMS,isomer #6	CC(C)=CCC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C2OC=C(C3=CC=C(O)C=C3O)C(=O)C2=C1O	4798.2	Semi standard non polar	33892256
Luteone 7-glucoside,1TBDMS,isomer #7	CC(C)=CCC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C2OC=C(C3=CC=C(O)C=C3O)C(=O)C2=C1O	4824.5	Semi standard non polar	33892256
Luteone 7-glucoside,2TBDMS,isomer #1	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C2OC=C(C3=CC=C(O)C=C3O)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4825.0	Semi standard non polar	33892256
Luteone 7-glucoside,2TBDMS,isomer #10	CC(C)=CCC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C2OC=C(C3=CC=C(O)C=C3O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O	4819.0	Semi standard non polar	33892256
Luteone 7-glucoside,2TBDMS,isomer #11	CC(C)=CCC1=C(OC2OC(CO)C(O)C(O)C2O)C=C2OC=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O	4858.9	Semi standard non polar	33892256
Luteone 7-glucoside,2TBDMS,isomer #12	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C2OC=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O)C(=O)C2=C1O	4874.0	Semi standard non polar	33892256
Luteone 7-glucoside,2TBDMS,isomer #13	CC(C)=CCC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C2OC=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O)C(=O)C2=C1O	4853.9	Semi standard non polar	33892256
Luteone 7-glucoside,2TBDMS,isomer #14	CC(C)=CCC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C2OC=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O)C(=O)C2=C1O	4826.7	Semi standard non polar	33892256
Luteone 7-glucoside,2TBDMS,isomer #15	CC(C)=CCC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C2OC=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O)C(=O)C2=C1O	4859.8	Semi standard non polar	33892256
Luteone 7-glucoside,2TBDMS,isomer #16	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C2OC=C(C3=CC=C(O)C=C3O)C(=O)C2=C1O	4861.2	Semi standard non polar	33892256
Luteone 7-glucoside,2TBDMS,isomer #17	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C2OC=C(C3=CC=C(O)C=C3O)C(=O)C2=C1O	4850.5	Semi standard non polar	33892256
Luteone 7-glucoside,2TBDMS,isomer #18	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C2OC=C(C3=CC=C(O)C=C3O)C(=O)C2=C1O	4872.8	Semi standard non polar	33892256
Luteone 7-glucoside,2TBDMS,isomer #19	CC(C)=CCC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C2OC=C(C3=CC=C(O)C=C3O)C(=O)C2=C1O	4840.1	Semi standard non polar	33892256
Luteone 7-glucoside,2TBDMS,isomer #2	CC(C)=CCC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C2OC=C(C3=CC=C(O)C=C3O)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4808.9	Semi standard non polar	33892256
Luteone 7-glucoside,2TBDMS,isomer #20	CC(C)=CCC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C2OC=C(C3=CC=C(O)C=C3O)C(=O)C2=C1O	4862.0	Semi standard non polar	33892256
Luteone 7-glucoside,2TBDMS,isomer #21	CC(C)=CCC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C2OC=C(C3=CC=C(O)C=C3O)C(=O)C2=C1O	4875.6	Semi standard non polar	33892256
Luteone 7-glucoside,2TBDMS,isomer #3	CC(C)=CCC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C2OC=C(C3=CC=C(O)C=C3O)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4786.6	Semi standard non polar	33892256
Luteone 7-glucoside,2TBDMS,isomer #4	CC(C)=CCC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C2OC=C(C3=CC=C(O)C=C3O)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4814.0	Semi standard non polar	33892256
Luteone 7-glucoside,2TBDMS,isomer #5	CC(C)=CCC1=C(OC2OC(CO)C(O)C(O)C2O)C=C2OC=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4859.1	Semi standard non polar	33892256
Luteone 7-glucoside,2TBDMS,isomer #6	CC(C)=CCC1=C(OC2OC(CO)C(O)C(O)C2O)C=C2OC=C(C3=CC=C(O)C=C3O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4814.1	Semi standard non polar	33892256
Luteone 7-glucoside,2TBDMS,isomer #7	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C2OC=C(C3=CC=C(O)C=C3O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O	4831.9	Semi standard non polar	33892256
Luteone 7-glucoside,2TBDMS,isomer #8	CC(C)=CCC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C2OC=C(C3=CC=C(O)C=C3O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O	4812.6	Semi standard non polar	33892256
Luteone 7-glucoside,2TBDMS,isomer #9	CC(C)=CCC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C2OC=C(C3=CC=C(O)C=C3O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O	4787.9	Semi standard non polar	33892256
Luteone 7-glucoside,3TBDMS,isomer #1	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C2OC=C(C3=CC=C(O)C=C3O)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4880.2	Semi standard non polar	33892256
Luteone 7-glucoside,3TBDMS,isomer #10	CC(C)=CCC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C2OC=C(C3=CC=C(O)C=C3O)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4886.1	Semi standard non polar	33892256
Luteone 7-glucoside,3TBDMS,isomer #11	CC(C)=CCC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C2OC=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4888.7	Semi standard non polar	33892256
Luteone 7-glucoside,3TBDMS,isomer #12	CC(C)=CCC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C2OC=C(C3=CC=C(O)C=C3O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4828.0	Semi standard non polar	33892256
Luteone 7-glucoside,3TBDMS,isomer #13	CC(C)=CCC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C2OC=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4916.0	Semi standard non polar	33892256
Luteone 7-glucoside,3TBDMS,isomer #14	CC(C)=CCC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C2OC=C(C3=CC=C(O)C=C3O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4862.1	Semi standard non polar	33892256
Luteone 7-glucoside,3TBDMS,isomer #15	CC(C)=CCC1=C(OC2OC(CO)C(O)C(O)C2O)C=C2OC=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4931.7	Semi standard non polar	33892256
Luteone 7-glucoside,3TBDMS,isomer #16	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C2OC=C(C3=CC=C(O)C=C3O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O	4899.6	Semi standard non polar	33892256
Luteone 7-glucoside,3TBDMS,isomer #17	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C2OC=C(C3=CC=C(O)C=C3O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O	4892.5	Semi standard non polar	33892256
Luteone 7-glucoside,3TBDMS,isomer #18	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C2OC=C(C3=CC=C(O)C=C3O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O	4911.2	Semi standard non polar	33892256
Luteone 7-glucoside,3TBDMS,isomer #19	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C2OC=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O	4943.6	Semi standard non polar	33892256
Luteone 7-glucoside,3TBDMS,isomer #2	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C2OC=C(C3=CC=C(O)C=C3O)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4878.8	Semi standard non polar	33892256
Luteone 7-glucoside,3TBDMS,isomer #20	CC(C)=CCC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C2OC=C(C3=CC=C(O)C=C3O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O	4876.1	Semi standard non polar	33892256
Luteone 7-glucoside,3TBDMS,isomer #21	CC(C)=CCC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C2OC=C(C3=CC=C(O)C=C3O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O	4890.2	Semi standard non polar	33892256
Luteone 7-glucoside,3TBDMS,isomer #22	CC(C)=CCC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C2OC=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O	4929.6	Semi standard non polar	33892256
Luteone 7-glucoside,3TBDMS,isomer #23	CC(C)=CCC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C2OC=C(C3=CC=C(O)C=C3O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O	4906.9	Semi standard non polar	33892256
Luteone 7-glucoside,3TBDMS,isomer #24	CC(C)=CCC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C2OC=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O	4899.1	Semi standard non polar	33892256
Luteone 7-glucoside,3TBDMS,isomer #25	CC(C)=CCC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C2OC=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O	4934.8	Semi standard non polar	33892256
Luteone 7-glucoside,3TBDMS,isomer #26	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C2OC=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O)C(=O)C2=C1O	4954.7	Semi standard non polar	33892256
Luteone 7-glucoside,3TBDMS,isomer #27	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C2OC=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O)C(=O)C2=C1O	4949.6	Semi standard non polar	33892256
Luteone 7-glucoside,3TBDMS,isomer #28	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C2OC=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O)C(=O)C2=C1O	4965.0	Semi standard non polar	33892256
Luteone 7-glucoside,3TBDMS,isomer #29	CC(C)=CCC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C2OC=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O)C(=O)C2=C1O	4929.5	Semi standard non polar	33892256
Luteone 7-glucoside,3TBDMS,isomer #3	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C2OC=C(C3=CC=C(O)C=C3O)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4895.2	Semi standard non polar	33892256
Luteone 7-glucoside,3TBDMS,isomer #30	CC(C)=CCC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C2OC=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O)C(=O)C2=C1O	4946.0	Semi standard non polar	33892256
Luteone 7-glucoside,3TBDMS,isomer #31	CC(C)=CCC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C2OC=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O)C(=O)C2=C1O	4959.4	Semi standard non polar	33892256
Luteone 7-glucoside,3TBDMS,isomer #32	CC(C)=CCC1=C(OC2OC(CO[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)C2O)C=C2OC=C(C3=CC=C(O)C=C3O)C(=O)C2=C1O	4947.7	Semi standard non polar	33892256
Luteone 7-glucoside,3TBDMS,isomer #33	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C2OC=C(C3=CC=C(O)C=C3O)C(=O)C2=C1O	4983.6	Semi standard non polar	33892256
Luteone 7-glucoside,3TBDMS,isomer #34	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C2OC=C(C3=CC=C(O)C=C3O)C(=O)C2=C1O	4963.2	Semi standard non polar	33892256
Luteone 7-glucoside,3TBDMS,isomer #35	CC(C)=CCC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C2OC=C(C3=CC=C(O)C=C3O)C(=O)C2=C1O	4963.9	Semi standard non polar	33892256
Luteone 7-glucoside,3TBDMS,isomer #4	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C2OC=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4920.8	Semi standard non polar	33892256
Luteone 7-glucoside,3TBDMS,isomer #5	CC(C)=CCC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C2OC=C(C3=CC=C(O)C=C3O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4856.5	Semi standard non polar	33892256
Luteone 7-glucoside,3TBDMS,isomer #6	CC(C)=CCC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C2OC=C(C3=CC=C(O)C=C3O)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4852.4	Semi standard non polar	33892256
Luteone 7-glucoside,3TBDMS,isomer #7	CC(C)=CCC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C2OC=C(C3=CC=C(O)C=C3O)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4871.6	Semi standard non polar	33892256
Luteone 7-glucoside,3TBDMS,isomer #8	CC(C)=CCC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C2OC=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4911.6	Semi standard non polar	33892256
Luteone 7-glucoside,3TBDMS,isomer #9	CC(C)=CCC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C2OC=C(C3=CC=C(O)C=C3O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4852.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Luteone 7-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0abj-8200900000-a1cc7ad2cb5ed7575f80	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Luteone 7-glucoside GC-MS (2 TMS) - 70eV, Positive	splash10-0002-4720119000-153cc30f817ef9d29b69	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 - Luteone 7-glucoside 10V, Positive-QTOF	splash10-0aos-0119530000-944ef3f0c2645e237f4c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteone 7-glucoside 20V, Positive-QTOF	splash10-0a4r-1119000000-377641b372b7ac13a46f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteone 7-glucoside 40V, Positive-QTOF	splash10-052k-4259000000-c8a133eb39d0475a66c5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteone 7-glucoside 10V, Negative-QTOF	splash10-0gb9-1208390000-8162a070dc9b3b8a99d4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteone 7-glucoside 20V, Negative-QTOF	splash10-0udi-1329200000-4f65a6a131a48a6549ec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteone 7-glucoside 40V, Negative-QTOF	splash10-0a4i-4906000000-666dffeedeb4fc5a0f4e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteone 7-glucoside 10V, Positive-QTOF	splash10-03xs-0051960000-73edf7b58a760a92de51	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteone 7-glucoside 20V, Positive-QTOF	splash10-0002-0094100000-34e55cc593506873d271	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteone 7-glucoside 40V, Positive-QTOF	splash10-0a5d-4179100000-763794e81264007bd1db	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteone 7-glucoside 10V, Negative-QTOF	splash10-014i-0000090000-ee93cb304acd9a46c188	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteone 7-glucoside 20V, Negative-QTOF	splash10-0uxr-3119340000-3752b8be7815ebddd38d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteone 7-glucoside 40V, Negative-QTOF	splash10-0f9b-3249100000-f96761ad627bb9cfb062	2021-09-23	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

FDB018866

KNApSAcK ID

C00019701

Chemspider ID

74886478

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752607

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Luteone 7-glucoside (HMDB0039316)

MOL for HMDB0039316 (Luteone 7-glucoside)

3D MOL for HMDB0039316 (Luteone 7-glucoside)

3D SDF for HMDB0039316 (Luteone 7-glucoside)

3D-SDF for HMDB0039316 (Luteone 7-glucoside)

PDB for HMDB0039316 (Luteone 7-glucoside)

3D PDB for HMDB0039316 (Luteone 7-glucoside)

SMILES for HMDB0039316 (Luteone 7-glucoside)

INCHI for HMDB0039316 (Luteone 7-glucoside)

Structure for HMDB0039316 (Luteone 7-glucoside)

3D Structure for HMDB0039316 (Luteone 7-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra