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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:11:43 UTC

Update Date

2022-03-07 02:56:40 UTC

HMDB ID

HMDB0040632

Secondary Accession Numbers

HMDB40632

Metabolite Identification

Common Name

Isobiflorin

Description

Isobiflorin belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Isobiflorin has been detected, but not quantified in, cloves (Syzygium aromaticum) and herbs and spices. This could make isobiflorin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isobiflorin.

Structure

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

HMDB0040632
     RDKit          3D
Isobiflorin
 43 45  0  0  0  0  0  0  0  0999 V2000
    2.4153   -0.3703    3.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1189    1.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9541   -0.0140    1.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1892    0.2280    0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3391    0.3201   -0.3682 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960    0.3569   -0.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2195    0.5740   -2.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4936    0.6874   -2.6451 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0663    0.6675   -2.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7868    0.5504   -2.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3410    0.6354   -2.9851 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818    0.3326   -0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392    0.0680   -0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5861   -0.5823   -0.9994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3882   -1.2409   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1254   -2.4311   -0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9742   -2.3074   -1.5667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149   -0.2432    0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1996    0.3808    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2921    0.7710    1.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0650    1.8095    1.9025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1604    1.2330    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654    2.2280   -0.4123 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8421    0.2398   -0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6730    0.0138    1.1216 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0749   -1.4485    3.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5077    0.2425    3.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2823   -0.2191    4.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7965   -0.1239    2.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6595    0.8478   -3.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1581    0.8532   -3.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2090    0.6393   -3.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3730   -0.6910    0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6480   -1.6205    0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6901   -2.8525    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3854   -3.2625   -0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5867   -2.4753   -2.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7262   -0.7965    1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7965   -0.2127   -0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8248    0.2818    2.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8000    2.6480    1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3716    1.6948    1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8394    2.7067   -0.6704 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  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 12 24  2  0
 24 25  1  0
 25  2  1  0
 24  6  1  0
 22 13  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  8 30  1  0
  9 31  1  0
 11 32  1  0
 13 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
M  END


  Mrv0541 05061312002D          

 25 27  0  0  0  0            999 V2000
    0.7145   -0.4125    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
    4.2868    0.8250    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
    1.4289    0.0000    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    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
    2.8579    0.8250    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
    3.5724   -2.8875    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
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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
    2.1434   -3.7125    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
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16 11  1  0  0  0  0
 16 14  1  0  0  0  0
 17  4  1  0  0  0  0
 18  6  2  0  0  0  0
 19  7  1  0  0  0  0
 20  8  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24  5  1  0  0  0  0
 24 15  1  0  0  0  0
 25  9  1  0  0  0  0
 25 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040632

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(=O)C2=C(O1)C(C1OC(CO)C(O)C(O)C1O)=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C16H18O9/c1-5-2-6(18)10-7(19)3-8(20)11(15(10)24-5)16-14(23)13(22)12(21)9(4-17)25-16/h2-3,9,12-14,16-17,19-23H,4H2,1H3

> <INCHI_KEY>
UDTUCCXZNVRBEJ-UHFFFAOYSA-N

> <FORMULA>
C16H18O9

> <MOLECULAR_WEIGHT>
354.3087

> <EXACT_MASS>
354.095082174

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
33.50469918908068

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-2-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.67

> <JCHEM_LOGP>
-0.8428982790000001

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.281189075104272

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.2169068694819165

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979192629260984

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
84.18730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040632
     RDKit          3D
Isobiflorin
 43 45  0  0  0  0  0  0  0  0999 V2000
    2.4153   -0.3703    3.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1189    1.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9541   -0.0140    1.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1892    0.2280    0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3391    0.3201   -0.3682 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960    0.3569   -0.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2195    0.5740   -2.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4936    0.6874   -2.6451 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0663    0.6675   -2.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7868    0.5504   -2.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3410    0.6354   -2.9851 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818    0.3326   -0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392    0.0680   -0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5861   -0.5823   -0.9994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3882   -1.2409   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1254   -2.4311   -0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9742   -2.3074   -1.5667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149   -0.2432    0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1996    0.3808    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2921    0.7710    1.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0650    1.8095    1.9025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1604    1.2330    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654    2.2280   -0.4123 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8421    0.2398   -0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6730    0.0138    1.1216 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0749   -1.4485    3.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5077    0.2425    3.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2823   -0.2191    4.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7965   -0.1239    2.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6595    0.8478   -3.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1581    0.8532   -3.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2090    0.6393   -3.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3730   -0.6910    0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6480   -1.6205    0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6901   -2.8525    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3854   -3.2625   -0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5867   -2.4753   -2.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7262   -0.7965    1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7965   -0.2127   -0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8248    0.2818    2.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8000    2.6480    1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3716    1.6948    1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8394    2.7067   -0.6704 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  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 12 24  2  0
 24 25  1  0
 25  2  1  0
 24  6  1  0
 22 13  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  8 30  1  0
  9 31  1  0
 11 32  1  0
 13 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  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  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -5.390   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       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    5    6                                                       
CONECT    3    7    8                                                       
CONECT    4    9   17                                                       
CONECT    5    1    2   24                                                  
CONECT    6    2   10   18                                                  
CONECT    7    3   10   19                                                  
CONECT    8    3   11   20                                                  
CONECT    9    4   12   25                                                  
CONECT   10    6    7   15                                                  
CONECT   11    8   15   16                                                  
CONECT   12    9   13   21                                                  
CONECT   13   12   14   22                                                  
CONECT   14   13   16   23                                                  
CONECT   15   10   11   24                                                  
CONECT   16   11   14   25                                                  
CONECT   17    4                                                            
CONECT   18    6                                                            
CONECT   19    7                                                            
CONECT   20    8                                                            
CONECT   21   12                                                            
CONECT   22   13                                                            
CONECT   23   14                                                            
CONECT   24    5   15                                                       
CONECT   25    9   16                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0040632
HETATM    1  C1  UNL     1       2.415  -0.370   3.402  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.666  -0.119   1.959  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.954  -0.014   1.445  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.189   0.228   0.083  1.00  0.00           C  
HETATM    5  O1  UNL     1       5.339   0.320  -0.368  1.00  0.00           O  
HETATM    6  C5  UNL     1       3.096   0.357  -0.742  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.220   0.574  -2.099  1.00  0.00           C  
HETATM    8  O2  UNL     1       4.494   0.687  -2.645  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.066   0.667  -2.857  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.787   0.550  -2.286  1.00  0.00           C  
HETATM   11  O3  UNL     1      -0.341   0.635  -2.985  1.00  0.00           O  
HETATM   12  C9  UNL     1       0.682   0.333  -0.903  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.639   0.068  -0.328  1.00  0.00           C  
HETATM   14  O4  UNL     1      -1.586  -0.582  -0.999  1.00  0.00           O  
HETATM   15  C11 UNL     1      -2.388  -1.241  -0.055  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.125  -2.431  -0.505  1.00  0.00           C  
HETATM   17  O5  UNL     1      -3.974  -2.307  -1.567  1.00  0.00           O  
HETATM   18  C13 UNL     1      -3.215  -0.243   0.726  1.00  0.00           C  
HETATM   19  O6  UNL     1      -4.200   0.381   0.000  1.00  0.00           O  
HETATM   20  C14 UNL     1      -2.292   0.771   1.377  1.00  0.00           C  
HETATM   21  O7  UNL     1      -3.065   1.810   1.903  1.00  0.00           O  
HETATM   22  C15 UNL     1      -1.160   1.233   0.509  1.00  0.00           C  
HETATM   23  O8  UNL     1      -1.665   2.228  -0.412  1.00  0.00           O  
HETATM   24  C16 UNL     1       1.842   0.240  -0.169  1.00  0.00           C  
HETATM   25  O9  UNL     1       1.673   0.014   1.122  1.00  0.00           O  
HETATM   26  H1  UNL     1       2.075  -1.448   3.527  1.00  0.00           H  
HETATM   27  H2  UNL     1       1.508   0.243   3.688  1.00  0.00           H  
HETATM   28  H3  UNL     1       3.282  -0.219   4.017  1.00  0.00           H  
HETATM   29  H4  UNL     1       4.796  -0.124   2.122  1.00  0.00           H  
HETATM   30  H5  UNL     1       4.660   0.848  -3.614  1.00  0.00           H  
HETATM   31  H6  UNL     1       2.158   0.853  -3.937  1.00  0.00           H  
HETATM   32  H7  UNL     1      -1.209   0.639  -3.166  1.00  0.00           H  
HETATM   33  H8  UNL     1      -0.373  -0.691   0.557  1.00  0.00           H  
HETATM   34  H9  UNL     1      -1.648  -1.621   0.727  1.00  0.00           H  
HETATM   35  H10 UNL     1      -3.690  -2.852   0.400  1.00  0.00           H  
HETATM   36  H11 UNL     1      -2.385  -3.262  -0.766  1.00  0.00           H  
HETATM   37  H12 UNL     1      -3.587  -2.475  -2.453  1.00  0.00           H  
HETATM   38  H13 UNL     1      -3.726  -0.797   1.538  1.00  0.00           H  
HETATM   39  H14 UNL     1      -4.797  -0.213  -0.471  1.00  0.00           H  
HETATM   40  H15 UNL     1      -1.825   0.282   2.290  1.00  0.00           H  
HETATM   41  H16 UNL     1      -2.800   2.648   1.473  1.00  0.00           H  
HETATM   42  H17 UNL     1      -0.372   1.695   1.135  1.00  0.00           H  
HETATM   43  H18 UNL     1      -0.839   2.707  -0.670  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    3   25
CONECT    3    4   29
CONECT    4    5    5    6
CONECT    6    7    7   24
CONECT    7    8    9
CONECT    8   30
CONECT    9   10   10   31
CONECT   10   11   12
CONECT   11   32
CONECT   12   13   24   24
CONECT   13   14   22   33
CONECT   14   15
CONECT   15   16   18   34
CONECT   16   17   35   36
CONECT   17   37
CONECT   18   19   20   38
CONECT   19   39
CONECT   20   21   22   40
CONECT   21   41
CONECT   22   23   42
CONECT   23   43
CONECT   24   25
END

HMDB0040632
     RDKit          3D
Isobiflorin
 43 45  0  0  0  0  0  0  0  0999 V2000
    2.4153   -0.3703    3.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1189    1.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9541   -0.0140    1.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1892    0.2280    0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3391    0.3201   -0.3682 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960    0.3569   -0.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2195    0.5740   -2.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4936    0.6874   -2.6451 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0663    0.6675   -2.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7868    0.5504   -2.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3410    0.6354   -2.9851 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818    0.3326   -0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392    0.0680   -0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5861   -0.5823   -0.9994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3882   -1.2409   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1254   -2.4311   -0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9742   -2.3074   -1.5667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149   -0.2432    0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1996    0.3808    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2921    0.7710    1.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0650    1.8095    1.9025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1604    1.2330    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654    2.2280   -0.4123 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8421    0.2398   -0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6730    0.0138    1.1216 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0749   -1.4485    3.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5077    0.2425    3.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2823   -0.2191    4.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7965   -0.1239    2.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6595    0.8478   -3.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1581    0.8532   -3.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2090    0.6393   -3.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3730   -0.6910    0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6480   -1.6205    0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6901   -2.8525    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3854   -3.2625   -0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5867   -2.4753   -2.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7262   -0.7965    1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7965   -0.2127   -0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8248    0.2818    2.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8000    2.6480    1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3716    1.6948    1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8394    2.7067   -0.6704 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  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 12 24  2  0
 24 25  1  0
 25  2  1  0
 24  6  1  0
 22 13  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  8 30  1  0
  9 31  1  0
 11 32  1  0
 13 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
8-b-D-Glucopyranosyl-5,7-dihydroxy-2-methyl-4H-1-benzopyran-4-one	HMDB
8-C-Glucopyranosylnoreugenin	HMDB
8-Glucosyl-5,7-dihydroxy-2-methylchromone	HMDB
Clove 3	HMDB

Chemical Formula

C₁₆H₁₈O₉

Average Molecular Weight

354.3087

Monoisotopic Molecular Weight

354.095082174

IUPAC Name

5,7-dihydroxy-2-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one

Traditional Name

5,7-dihydroxy-2-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

CAS Registry Number

152041-16-2

SMILES

CC1=CC(=O)C2=C(O1)C(C1OC(CO)C(O)C(O)C1O)=C(O)C=C2O

InChI Identifier

InChI=1S/C16H18O9/c1-5-2-6(18)10-7(19)3-8(20)11(15(10)24-5)16-14(23)13(22)12(21)9(4-17)25-16/h2-3,9,12-14,16-17,19-23H,4H2,1H3

InChI Key

UDTUCCXZNVRBEJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Hexose monosaccharide
C-glycosyl compound
Chromone
Benzopyran
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Benzenoid
Pyran
Monosaccharide
Oxane
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Oxacycle
Dialkyl ether
Ether
Organoheterocyclic compound
Polyol
Organic oxide
Hydrocarbon derivative
Primary alcohol
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040632)
Cytoplasm (HMDB: HMDB0040632)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040632)

Source

Exogenous

Exogenous (HMDB: HMDB0040632)

Food

Food (HMDB: HMDB0040632)

Herb and spice

Spice

Cloves (FooDB: FOOD00179)

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0040632)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040632)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	183 - 184 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	50580 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	12.5 g/L	ALOGPS
logP	-0.67	ALOGPS
logP	-0.84	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	6.22	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.91 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	84.19 m³·mol⁻¹	ChemAxon
Polarizability	33.5 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	183.559	30932474
DeepCCS	[M-H]-	181.201	30932474
DeepCCS	[M-2H]-	215.461	30932474
DeepCCS	[M+Na]+	190.777	30932474
AllCCS	[M+H]+	183.2	32859911
AllCCS	[M+H-H2O]+	180.0	32859911
AllCCS	[M+NH4]+	186.2	32859911
AllCCS	[M+Na]+	187.1	32859911
AllCCS	[M-H]-	182.3	32859911
AllCCS	[M+Na-2H]-	182.2	32859911
AllCCS	[M+HCOO]-	182.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.96 minutes	32390414
Predicted by Siyang on May 30, 2022	10.9226 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.89 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	156.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1144.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	218.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	69.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	156.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	59.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	286.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	348.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	618.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	633.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	150.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1246.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	196.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	206.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	475.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	326.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	232.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isobiflorin	CC1=CC(=O)C2=C(O1)C(C1OC(CO)C(O)C(O)C1O)=C(O)C=C2O	4499.8	Standard polar	33892256
Isobiflorin	CC1=CC(=O)C2=C(O1)C(C1OC(CO)C(O)C(O)C1O)=C(O)C=C2O	2910.5	Standard non polar	33892256
Isobiflorin	CC1=CC(=O)C2=C(O1)C(C1OC(CO)C(O)C(O)C1O)=C(O)C=C2O	3311.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isobiflorin,1TMS,isomer #1	CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O)=C2O1	3361.9	Semi standard non polar	33892256
Isobiflorin,1TMS,isomer #2	CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O)=C2O1	3382.2	Semi standard non polar	33892256
Isobiflorin,1TMS,isomer #3	CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O)=C2O1	3387.2	Semi standard non polar	33892256
Isobiflorin,1TMS,isomer #4	CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C)=C2O1	3358.9	Semi standard non polar	33892256
Isobiflorin,1TMS,isomer #5	CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C)C(C3OC(CO)C(O)C(O)C3O)=C2O1	3394.5	Semi standard non polar	33892256
Isobiflorin,1TMS,isomer #6	CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O)C(C3OC(CO)C(O)C(O)C3O)=C2O1	3408.6	Semi standard non polar	33892256
Isobiflorin,2TMS,isomer #1	CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O)C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O)=C2O1	3314.6	Semi standard non polar	33892256
Isobiflorin,2TMS,isomer #10	CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O)C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O)=C2O1	3284.9	Semi standard non polar	33892256
Isobiflorin,2TMS,isomer #11	CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C)C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O)=C2O1	3268.8	Semi standard non polar	33892256
Isobiflorin,2TMS,isomer #12	CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O1	3290.5	Semi standard non polar	33892256
Isobiflorin,2TMS,isomer #13	CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O)C(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C)=C2O1	3282.2	Semi standard non polar	33892256
Isobiflorin,2TMS,isomer #14	CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C)C(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C)=C2O1	3277.1	Semi standard non polar	33892256
Isobiflorin,2TMS,isomer #15	CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C3OC(CO)C(O)C(O)C3O)=C2O1	3324.9	Semi standard non polar	33892256
Isobiflorin,2TMS,isomer #2	CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C)C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O)=C2O1	3288.7	Semi standard non polar	33892256
Isobiflorin,2TMS,isomer #3	CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)=C2O1	3286.7	Semi standard non polar	33892256
Isobiflorin,2TMS,isomer #4	CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)=C2O1	3281.4	Semi standard non polar	33892256
Isobiflorin,2TMS,isomer #5	CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)=C2O1	3265.0	Semi standard non polar	33892256
Isobiflorin,2TMS,isomer #6	CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O)C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O)=C2O1	3292.6	Semi standard non polar	33892256
Isobiflorin,2TMS,isomer #7	CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C)C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O)=C2O1	3272.8	Semi standard non polar	33892256
Isobiflorin,2TMS,isomer #8	CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C2O1	3297.0	Semi standard non polar	33892256
Isobiflorin,2TMS,isomer #9	CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C2O1	3281.0	Semi standard non polar	33892256
Isobiflorin,3TMS,isomer #1	CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O)=C2O1	3168.7	Semi standard non polar	33892256
Isobiflorin,3TMS,isomer #10	CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O1	3200.8	Semi standard non polar	33892256
Isobiflorin,3TMS,isomer #11	CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O)=C2O1	3169.8	Semi standard non polar	33892256
Isobiflorin,3TMS,isomer #12	CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O)C(C3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C2O1	3188.0	Semi standard non polar	33892256
Isobiflorin,3TMS,isomer #13	CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O)C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C2O1	3170.0	Semi standard non polar	33892256
Isobiflorin,3TMS,isomer #14	CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C)C(C3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C2O1	3187.1	Semi standard non polar	33892256
Isobiflorin,3TMS,isomer #15	CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C)C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C2O1	3172.7	Semi standard non polar	33892256
Isobiflorin,3TMS,isomer #16	CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O1	3255.9	Semi standard non polar	33892256
Isobiflorin,3TMS,isomer #17	CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O)=C2O1	3188.3	Semi standard non polar	33892256
Isobiflorin,3TMS,isomer #18	CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O)C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O1	3183.3	Semi standard non polar	33892256
Isobiflorin,3TMS,isomer #19	CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C)C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O1	3185.7	Semi standard non polar	33892256
Isobiflorin,3TMS,isomer #2	CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O)C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)=C2O1	3181.3	Semi standard non polar	33892256
Isobiflorin,3TMS,isomer #20	CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C)=C2O1	3172.3	Semi standard non polar	33892256
Isobiflorin,3TMS,isomer #3	CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O)C(C3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)=C2O1	3177.1	Semi standard non polar	33892256
Isobiflorin,3TMS,isomer #4	CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O)C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)=C2O1	3155.3	Semi standard non polar	33892256
Isobiflorin,3TMS,isomer #5	CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C)C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)=C2O1	3167.0	Semi standard non polar	33892256
Isobiflorin,3TMS,isomer #6	CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C)C(C3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)=C2O1	3157.3	Semi standard non polar	33892256
Isobiflorin,3TMS,isomer #7	CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C)C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)=C2O1	3158.1	Semi standard non polar	33892256
Isobiflorin,3TMS,isomer #8	CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C2O1	3212.7	Semi standard non polar	33892256
Isobiflorin,3TMS,isomer #9	CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C2O1	3203.1	Semi standard non polar	33892256
Isobiflorin,4TMS,isomer #1	CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)=C2O1	3073.8	Semi standard non polar	33892256
Isobiflorin,4TMS,isomer #10	CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O1	3178.1	Semi standard non polar	33892256
Isobiflorin,4TMS,isomer #11	CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C2O1	3116.6	Semi standard non polar	33892256
Isobiflorin,4TMS,isomer #12	CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C2O1	3104.8	Semi standard non polar	33892256
Isobiflorin,4TMS,isomer #13	CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O)C(C3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O1	3125.7	Semi standard non polar	33892256
Isobiflorin,4TMS,isomer #14	CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C)C(C3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O1	3122.6	Semi standard non polar	33892256
Isobiflorin,4TMS,isomer #15	CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O1	3113.9	Semi standard non polar	33892256
Isobiflorin,4TMS,isomer #2	CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)=C2O1	3134.7	Semi standard non polar	33892256
Isobiflorin,4TMS,isomer #3	CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)=C2O1	3069.4	Semi standard non polar	33892256
Isobiflorin,4TMS,isomer #4	CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O)C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C2O1	3109.5	Semi standard non polar	33892256
Isobiflorin,4TMS,isomer #5	CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O)C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C2O1	3096.1	Semi standard non polar	33892256
Isobiflorin,4TMS,isomer #6	CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O)C(C3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O1	3097.0	Semi standard non polar	33892256
Isobiflorin,4TMS,isomer #7	CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C)C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C2O1	3098.5	Semi standard non polar	33892256
Isobiflorin,4TMS,isomer #8	CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C)C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C2O1	3097.4	Semi standard non polar	33892256
Isobiflorin,4TMS,isomer #9	CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C)C(C3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O1	3090.1	Semi standard non polar	33892256
Isobiflorin,5TMS,isomer #1	CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C2O1	3086.4	Semi standard non polar	33892256
Isobiflorin,5TMS,isomer #2	CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C2O1	3085.6	Semi standard non polar	33892256
Isobiflorin,5TMS,isomer #3	CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O1	3087.8	Semi standard non polar	33892256
Isobiflorin,5TMS,isomer #4	CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O)C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O1	3103.7	Semi standard non polar	33892256
Isobiflorin,5TMS,isomer #5	CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C)C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O1	3096.7	Semi standard non polar	33892256
Isobiflorin,5TMS,isomer #6	CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O1	3081.8	Semi standard non polar	33892256
Isobiflorin,6TMS,isomer #1	CC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O1	3066.9	Semi standard non polar	33892256
Isobiflorin,1TBDMS,isomer #1	CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)=C2O1	3639.6	Semi standard non polar	33892256
Isobiflorin,1TBDMS,isomer #2	CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C2O1	3645.1	Semi standard non polar	33892256
Isobiflorin,1TBDMS,isomer #3	CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C2O1	3651.8	Semi standard non polar	33892256
Isobiflorin,1TBDMS,isomer #4	CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C2O1	3635.6	Semi standard non polar	33892256
Isobiflorin,1TBDMS,isomer #5	CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C3OC(CO)C(O)C(O)C3O)=C2O1	3622.2	Semi standard non polar	33892256
Isobiflorin,1TBDMS,isomer #6	CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C3OC(CO)C(O)C(O)C3O)=C2O1	3628.0	Semi standard non polar	33892256
Isobiflorin,2TBDMS,isomer #1	CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)=C2O1	3760.0	Semi standard non polar	33892256
Isobiflorin,2TBDMS,isomer #10	CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C2O1	3763.6	Semi standard non polar	33892256
Isobiflorin,2TBDMS,isomer #11	CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C2O1	3753.4	Semi standard non polar	33892256
Isobiflorin,2TBDMS,isomer #12	CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C2O1	3767.2	Semi standard non polar	33892256
Isobiflorin,2TBDMS,isomer #13	CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C2O1	3755.8	Semi standard non polar	33892256
Isobiflorin,2TBDMS,isomer #14	CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C2O1	3750.1	Semi standard non polar	33892256
Isobiflorin,2TBDMS,isomer #15	CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(C3OC(CO)C(O)C(O)C3O)=C2O1	3752.4	Semi standard non polar	33892256
Isobiflorin,2TBDMS,isomer #2	CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)=C2O1	3743.5	Semi standard non polar	33892256
Isobiflorin,2TBDMS,isomer #3	CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C2O1	3753.4	Semi standard non polar	33892256
Isobiflorin,2TBDMS,isomer #4	CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C2O1	3762.2	Semi standard non polar	33892256
Isobiflorin,2TBDMS,isomer #5	CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C2O1	3749.6	Semi standard non polar	33892256
Isobiflorin,2TBDMS,isomer #6	CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C2O1	3756.4	Semi standard non polar	33892256
Isobiflorin,2TBDMS,isomer #7	CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C2O1	3735.7	Semi standard non polar	33892256
Isobiflorin,2TBDMS,isomer #8	CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)=C2O1	3755.7	Semi standard non polar	33892256
Isobiflorin,2TBDMS,isomer #9	CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)=C2O1	3760.2	Semi standard non polar	33892256
Isobiflorin,3TBDMS,isomer #1	CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)=C2O1	3852.9	Semi standard non polar	33892256
Isobiflorin,3TBDMS,isomer #10	CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C2O1	3836.8	Semi standard non polar	33892256
Isobiflorin,3TBDMS,isomer #11	CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C2O1	3887.4	Semi standard non polar	33892256
Isobiflorin,3TBDMS,isomer #12	CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)=C2O1	3868.0	Semi standard non polar	33892256
Isobiflorin,3TBDMS,isomer #13	CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)=C2O1	3865.0	Semi standard non polar	33892256
Isobiflorin,3TBDMS,isomer #14	CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)=C2O1	3858.1	Semi standard non polar	33892256
Isobiflorin,3TBDMS,isomer #15	CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)=C2O1	3856.2	Semi standard non polar	33892256
Isobiflorin,3TBDMS,isomer #16	CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C2O1	3850.4	Semi standard non polar	33892256
Isobiflorin,3TBDMS,isomer #17	CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(C3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C2O1	3909.3	Semi standard non polar	33892256
Isobiflorin,3TBDMS,isomer #18	CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C2O1	3865.9	Semi standard non polar	33892256
Isobiflorin,3TBDMS,isomer #19	CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C2O1	3863.5	Semi standard non polar	33892256
Isobiflorin,3TBDMS,isomer #2	CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C2O1	3843.2	Semi standard non polar	33892256
Isobiflorin,3TBDMS,isomer #20	CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C2O1	3885.2	Semi standard non polar	33892256
Isobiflorin,3TBDMS,isomer #3	CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C2O1	3871.6	Semi standard non polar	33892256
Isobiflorin,3TBDMS,isomer #4	CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C2O1	3834.3	Semi standard non polar	33892256
Isobiflorin,3TBDMS,isomer #5	CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C2O1	3833.0	Semi standard non polar	33892256
Isobiflorin,3TBDMS,isomer #6	CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C2O1	3862.4	Semi standard non polar	33892256
Isobiflorin,3TBDMS,isomer #7	CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C2O1	3824.7	Semi standard non polar	33892256
Isobiflorin,3TBDMS,isomer #8	CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(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)C3O)=C2O1	3845.7	Semi standard non polar	33892256
Isobiflorin,3TBDMS,isomer #9	CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)=C2O1	3847.1	Semi standard non polar	33892256
Isobiflorin,4TBDMS,isomer #1	CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C2O1	3955.0	Semi standard non polar	33892256
Isobiflorin,4TBDMS,isomer #10	CC1=CC(=O)C2=C(O)C=C(O)C(C3OC(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)C3O[Si](C)(C)C(C)(C)C)=C2O1	3959.1	Semi standard non polar	33892256
Isobiflorin,4TBDMS,isomer #11	CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)=C2O1	4011.8	Semi standard non polar	33892256
Isobiflorin,4TBDMS,isomer #12	CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)=C2O1	4013.9	Semi standard non polar	33892256
Isobiflorin,4TBDMS,isomer #13	CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C2O1	3979.1	Semi standard non polar	33892256
Isobiflorin,4TBDMS,isomer #14	CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C2O1	3976.2	Semi standard non polar	33892256
Isobiflorin,4TBDMS,isomer #15	CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(C3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C2O1	4017.9	Semi standard non polar	33892256
Isobiflorin,4TBDMS,isomer #2	CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C2O1	4018.0	Semi standard non polar	33892256
Isobiflorin,4TBDMS,isomer #3	CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C2O1	3947.9	Semi standard non polar	33892256
Isobiflorin,4TBDMS,isomer #4	CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C3OC(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)C3O)=C2O1	3976.5	Semi standard non polar	33892256
Isobiflorin,4TBDMS,isomer #5	CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)=C2O1	3972.1	Semi standard non polar	33892256
Isobiflorin,4TBDMS,isomer #6	CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C2O1	3970.1	Semi standard non polar	33892256
Isobiflorin,4TBDMS,isomer #7	CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C3OC(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)C3O)=C2O1	3979.0	Semi standard non polar	33892256
Isobiflorin,4TBDMS,isomer #8	CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)=C2O1	3974.6	Semi standard non polar	33892256
Isobiflorin,4TBDMS,isomer #9	CC1=CC(=O)C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C2O1	3972.1	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 - Isobiflorin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kmi-3192000000-1b20cfa3eb09b8cde78e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isobiflorin GC-MS (4 TMS) - 70eV, Positive	splash10-004i-1225649000-cd80cf3da5053c2655b0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isobiflorin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isobiflorin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isobiflorin GC-MS (TMS_3_19) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isobiflorin GC-MS (TMS_4_9) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isobiflorin GC-MS (TMS_4_14) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isobiflorin GC-MS (TMS_4_15) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isobiflorin GC-MS (TMS_5_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isobiflorin GC-MS (TMS_5_5) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isobiflorin GC-MS (TMS_5_6) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isobiflorin GC-MS (TMS_6_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isobiflorin GC-MS (TBDMS_3_19) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isobiflorin GC-MS (TBDMS_4_9) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isobiflorin GC-MS (TBDMS_4_14) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isobiflorin GC-MS (TBDMS_4_15) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isobiflorin GC-MS ("Isobiflorin,3TMS,#19" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobiflorin 10V, Positive-QTOF	splash10-0a4r-0009000000-7c5bdd4b83da338563e5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobiflorin 20V, Positive-QTOF	splash10-052r-2339000000-dad11f02d81b2bbd52f4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobiflorin 40V, Positive-QTOF	splash10-102c-3491000000-01a61196152aa4937c06	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobiflorin 10V, Negative-QTOF	splash10-0udi-0119000000-faf8999ad4fd665c4eb2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobiflorin 20V, Negative-QTOF	splash10-0fdx-7597000000-9c62ad081ad5815bc25e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobiflorin 40V, Negative-QTOF	splash10-0006-9871000000-6137572f5008deea1d92	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobiflorin 10V, Positive-QTOF	splash10-0a4i-0009000000-3d4afa084174fd70ef2d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobiflorin 20V, Positive-QTOF	splash10-0a4u-0689000000-57537a27578803ec7f85	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobiflorin 40V, Positive-QTOF	splash10-0pb9-2090000000-0a3320867af61fbefcb4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobiflorin 10V, Negative-QTOF	splash10-0udi-0069000000-1f22d82563d3a9c3caff	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobiflorin 20V, Negative-QTOF	splash10-0ue9-0092000000-6c530d67e22f18035375	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobiflorin 40V, Negative-QTOF	splash10-0a4l-8970000000-bf2e3e8a2f31d8e7ed7b	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)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020423

KNApSAcK ID

C00030518

Chemspider ID

35014984

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85114699

PDB ID

Not Available

ChEBI ID

175535

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1884911

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 Isobiflorin (HMDB0040632)

MOL for HMDB0040632 (Isobiflorin)

3D MOL for HMDB0040632 (Isobiflorin)

3D SDF for HMDB0040632 (Isobiflorin)

3D-SDF for HMDB0040632 (Isobiflorin)

PDB for HMDB0040632 (Isobiflorin)

3D PDB for HMDB0040632 (Isobiflorin)

SMILES for HMDB0040632 (Isobiflorin)

INCHI for HMDB0040632 (Isobiflorin)

Structure for HMDB0040632 (Isobiflorin)

3D Structure for HMDB0040632 (Isobiflorin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra