Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:29:55 UTC

Update Date

2022-03-07 02:53:50 UTC

HMDB ID

HMDB0033739

Secondary Accession Numbers

HMDB33739

Metabolite Identification

Common Name

Floribundoside

Description

Floribundoside belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Floribundoside has been detected, but not quantified in, fruits and prunus (cherry, plum). This could make floribundoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Floribundoside.

Structure

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


  Mrv0541 05061307202D          

 31 34  0  0  0  0            999 V2000
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    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
    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    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
    0.7145    3.7125    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
    0.0000    3.3000    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
    0.7145    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
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    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
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  2  0  0  0  0
 16  8  1  0  0  0  0
 17 12  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22  8  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 25 12  2  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29 13  1  0  0  0  0
 29 14  1  0  0  0  0
 30 15  1  0  0  0  0
 30 21  1  0  0  0  0
 31 16  1  0  0  0  0
 31 21  1  0  0  0  0
M  END

HMDB0033739
     RDKit          3D
Floribundoside
 53 56  0  0  0  0  0  0  0  0999 V2000
    0.9439    1.1030   -1.5080 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869    0.0049   -1.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7415   -0.3459   -1.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7094   -1.0743   -1.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622   -0.2184   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7871    1.1413   -0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7200    1.8721    0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5690    1.2428    1.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4768    2.0165    1.7944 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4533   -0.1195    1.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190   -0.8267    0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981   -1.9257   -0.1814 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7562   -1.8968    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376   -2.8350    1.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0975   -2.8030    1.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6608   -3.7109    2.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9272   -1.8445    0.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4511   -0.9047   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2049    0.0724   -0.6114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5584    0.3385   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7482    1.6526   -0.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0490    1.9672    0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4049    1.4469    1.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5790    2.0111    2.6033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0814    1.5877   -0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4912    2.6685   -1.5430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7265    0.4421   -1.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2733   -0.7556   -1.1592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2575    0.2217   -1.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0127   -1.0582   -2.3006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9054   -0.9508   -0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1341    0.5395   -2.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367   -1.0490   -2.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3250   -1.7350   -1.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1495    1.6813   -1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8021    2.9486    0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0956    1.5833    2.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1275   -0.5965    1.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4931   -1.9104    0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8859   -3.5884    1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1219   -4.4466    2.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9896   -1.8391    1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0289   -0.3901    0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0863    3.0948    0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3483    0.3396    1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4414    1.7819    1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7823    1.6367    3.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0011    1.2742   -0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4575    2.4764   -2.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1585    0.5697   -2.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1160   -0.5956   -0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8382    0.9400   -2.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6226   -1.2341   -3.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 18 31  2  0
 31  2  1  0
 11  5  1  0
 31 13  1  0
 29 20  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  6 35  1  0
  7 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 20 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
 29 52  1  0
 30 53  1  0
M  END


  Mrv0541 05061307202D          

 31 34  0  0  0  0            999 V2000
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    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
    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    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
    0.7145    3.7125    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
    0.0000    3.3000    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
    0.7145    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
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    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
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  2  0  0  0  0
 16  8  1  0  0  0  0
 17 12  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22  8  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 25 12  2  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29 13  1  0  0  0  0
 29 14  1  0  0  0  0
 30 15  1  0  0  0  0
 30 21  1  0  0  0  0
 31 16  1  0  0  0  0
 31 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033739

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC(O)=CC3=C2C(=O)CC(O3)C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)30-15-6-11(24)5-14-17(15)12(25)7-13(29-14)9-1-3-10(23)4-2-9/h1-6,13,16,18-24,26-28H,7-8H2

> <INCHI_KEY>
MFQIWHVVFBCURA-UHFFFAOYSA-N

> <FORMULA>
C21H22O10

> <MOLECULAR_WEIGHT>
434.3934

> <EXACT_MASS>
434.121296924

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
42.664278030257016

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-2-(4-hydroxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
-0.08296004299999998

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.480257936344925

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.802497766599483

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923463048313

> <JCHEM_POLAR_SURFACE_AREA>
166.13999999999996

> <JCHEM_REFRACTIVITY>
103.43419999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-2-(4-hydroxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033739
     RDKit          3D
Floribundoside
 53 56  0  0  0  0  0  0  0  0999 V2000
    0.9439    1.1030   -1.5080 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869    0.0049   -1.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7415   -0.3459   -1.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7094   -1.0743   -1.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622   -0.2184   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7871    1.1413   -0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7200    1.8721    0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5690    1.2428    1.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4768    2.0165    1.7944 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4533   -0.1195    1.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190   -0.8267    0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981   -1.9257   -0.1814 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7562   -1.8968    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376   -2.8350    1.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0975   -2.8030    1.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6608   -3.7109    2.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9272   -1.8445    0.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4511   -0.9047   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2049    0.0724   -0.6114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5584    0.3385   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7482    1.6526   -0.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0490    1.9672    0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4049    1.4469    1.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5790    2.0111    2.6033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0814    1.5877   -0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4912    2.6685   -1.5430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7265    0.4421   -1.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2733   -0.7556   -1.1592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2575    0.2217   -1.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0127   -1.0582   -2.3006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9054   -0.9508   -0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1341    0.5395   -2.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367   -1.0490   -2.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3250   -1.7350   -1.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1495    1.6813   -1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8021    2.9486    0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0956    1.5833    2.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1275   -0.5965    1.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4931   -1.9104    0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8859   -3.5884    1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1219   -4.4466    2.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9896   -1.8391    1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0289   -0.3901    0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0863    3.0948    0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3483    0.3396    1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4414    1.7819    1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7823    1.6367    3.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0011    1.2742   -0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4575    2.4764   -2.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1585    0.5697   -2.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1160   -0.5956   -0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8382    0.9400   -2.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6226   -1.2341   -3.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 18 31  2  0
 31  2  1  0
 11  5  1  0
 31 13  1  0
 29 20  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  6 35  1  0
  7 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 20 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
 29 52  1  0
 30 53  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   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  O   UNK     0       0.000   9.240   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
CONECT    1    3    9                                                       
CONECT    2    4    9                                                       
CONECT    3    1   10                                                       
CONECT    4    2   10                                                       
CONECT    5   11   14                                                       
CONECT    6   11   15                                                       
CONECT    7   12   13                                                       
CONECT    8   16   22                                                       
CONECT    9    1    2   13                                                  
CONECT   10    3    4   23                                                  
CONECT   11    5    6   24                                                  
CONECT   12    7   17   25                                                  
CONECT   13    7    9   29                                                  
CONECT   14    5   17   29                                                  
CONECT   15    6   17   30                                                  
CONECT   16    8   18   31                                                  
CONECT   17   12   14   15                                                  
CONECT   18   16   19   26                                                  
CONECT   19   18   20   27                                                  
CONECT   20   19   21   28                                                  
CONECT   21   20   30   31                                                  
CONECT   22    8                                                            
CONECT   23   10                                                            
CONECT   24   11                                                            
CONECT   25   12                                                            
CONECT   26   18                                                            
CONECT   27   19                                                            
CONECT   28   20                                                            
CONECT   29   13   14                                                       
CONECT   30   15   21                                                       
CONECT   31   16   21                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0033739
HETATM    1  O1  UNL     1       0.944   1.103  -1.508  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.487   0.005  -1.293  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.741  -0.346  -1.984  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.709  -1.074  -1.107  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.662  -0.218  -0.379  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.787   1.141  -0.508  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.720   1.872   0.213  1.00  0.00           C  
HETATM    8  C7  UNL     1       6.569   1.243   1.103  1.00  0.00           C  
HETATM    9  O2  UNL     1       7.477   2.017   1.794  1.00  0.00           O  
HETATM   10  C8  UNL     1       6.453  -0.120   1.242  1.00  0.00           C  
HETATM   11  C9  UNL     1       5.519  -0.827   0.514  1.00  0.00           C  
HETATM   12  O3  UNL     1       3.098  -1.926  -0.181  1.00  0.00           O  
HETATM   13  C10 UNL     1       1.756  -1.897   0.163  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.238  -2.835   1.059  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.097  -2.803   1.398  1.00  0.00           C  
HETATM   16  O4  UNL     1      -0.661  -3.711   2.281  1.00  0.00           O  
HETATM   17  C13 UNL     1      -0.927  -1.845   0.854  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.451  -0.905  -0.032  1.00  0.00           C  
HETATM   19  O5  UNL     1      -1.205   0.072  -0.611  1.00  0.00           O  
HETATM   20  C15 UNL     1      -2.558   0.338  -0.472  1.00  0.00           C  
HETATM   21  O6  UNL     1      -2.748   1.653  -0.060  1.00  0.00           O  
HETATM   22  C16 UNL     1      -4.049   1.967   0.242  1.00  0.00           C  
HETATM   23  C17 UNL     1      -4.405   1.447   1.626  1.00  0.00           C  
HETATM   24  O7  UNL     1      -3.579   2.011   2.603  1.00  0.00           O  
HETATM   25  C18 UNL     1      -5.081   1.588  -0.757  1.00  0.00           C  
HETATM   26  O8  UNL     1      -5.491   2.668  -1.543  1.00  0.00           O  
HETATM   27  C19 UNL     1      -4.727   0.442  -1.650  1.00  0.00           C  
HETATM   28  O9  UNL     1      -5.273  -0.756  -1.159  1.00  0.00           O  
HETATM   29  C20 UNL     1      -3.257   0.222  -1.812  1.00  0.00           C  
HETATM   30  O10 UNL     1      -3.013  -1.058  -2.301  1.00  0.00           O  
HETATM   31  C21 UNL     1       0.905  -0.951  -0.365  1.00  0.00           C  
HETATM   32  H1  UNL     1       3.134   0.539  -2.480  1.00  0.00           H  
HETATM   33  H2  UNL     1       2.437  -1.049  -2.824  1.00  0.00           H  
HETATM   34  H3  UNL     1       4.325  -1.735  -1.786  1.00  0.00           H  
HETATM   35  H4  UNL     1       4.149   1.681  -1.187  1.00  0.00           H  
HETATM   36  H5  UNL     1       5.802   2.949   0.096  1.00  0.00           H  
HETATM   37  H6  UNL     1       8.096   1.583   2.438  1.00  0.00           H  
HETATM   38  H7  UNL     1       7.127  -0.597   1.946  1.00  0.00           H  
HETATM   39  H8  UNL     1       5.493  -1.910   0.685  1.00  0.00           H  
HETATM   40  H9  UNL     1       1.886  -3.588   1.487  1.00  0.00           H  
HETATM   41  H10 UNL     1      -0.122  -4.447   2.726  1.00  0.00           H  
HETATM   42  H11 UNL     1      -1.990  -1.839   1.140  1.00  0.00           H  
HETATM   43  H12 UNL     1      -3.029  -0.390   0.204  1.00  0.00           H  
HETATM   44  H13 UNL     1      -4.086   3.095   0.331  1.00  0.00           H  
HETATM   45  H14 UNL     1      -4.348   0.340   1.670  1.00  0.00           H  
HETATM   46  H15 UNL     1      -5.441   1.782   1.855  1.00  0.00           H  
HETATM   47  H16 UNL     1      -3.782   1.637   3.481  1.00  0.00           H  
HETATM   48  H17 UNL     1      -6.001   1.274  -0.180  1.00  0.00           H  
HETATM   49  H18 UNL     1      -5.458   2.476  -2.501  1.00  0.00           H  
HETATM   50  H19 UNL     1      -5.159   0.570  -2.667  1.00  0.00           H  
HETATM   51  H20 UNL     1      -6.116  -0.596  -0.660  1.00  0.00           H  
HETATM   52  H21 UNL     1      -2.838   0.940  -2.542  1.00  0.00           H  
HETATM   53  H22 UNL     1      -3.623  -1.234  -3.060  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   31
CONECT    3    4   32   33
CONECT    4    5   12   34
CONECT    5    6    6   11
CONECT    6    7   35
CONECT    7    8    8   36
CONECT    8    9   10
CONECT    9   37
CONECT   10   11   11   38
CONECT   11   39
CONECT   12   13
CONECT   13   14   14   31
CONECT   14   15   40
CONECT   15   16   17   17
CONECT   16   41
CONECT   17   18   42
CONECT   18   19   31   31
CONECT   19   20
CONECT   20   21   29   43
CONECT   21   22
CONECT   22   23   25   44
CONECT   23   24   45   46
CONECT   24   47
CONECT   25   26   27   48
CONECT   26   49
CONECT   27   28   29   50
CONECT   28   51
CONECT   29   30   52
CONECT   30   53
END

HMDB0033739
     RDKit          3D
Floribundoside
 53 56  0  0  0  0  0  0  0  0999 V2000
    0.9439    1.1030   -1.5080 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869    0.0049   -1.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7415   -0.3459   -1.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7094   -1.0743   -1.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622   -0.2184   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7871    1.1413   -0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7200    1.8721    0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5690    1.2428    1.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4768    2.0165    1.7944 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4533   -0.1195    1.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190   -0.8267    0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981   -1.9257   -0.1814 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7562   -1.8968    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376   -2.8350    1.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0975   -2.8030    1.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6608   -3.7109    2.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9272   -1.8445    0.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4511   -0.9047   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2049    0.0724   -0.6114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5584    0.3385   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7482    1.6526   -0.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0490    1.9672    0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4049    1.4469    1.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5790    2.0111    2.6033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0814    1.5877   -0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4912    2.6685   -1.5430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7265    0.4421   -1.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2733   -0.7556   -1.1592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2575    0.2217   -1.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0127   -1.0582   -2.3006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9054   -0.9508   -0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1341    0.5395   -2.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367   -1.0490   -2.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3250   -1.7350   -1.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1495    1.6813   -1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8021    2.9486    0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0956    1.5833    2.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1275   -0.5965    1.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4931   -1.9104    0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8859   -3.5884    1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1219   -4.4466    2.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9896   -1.8391    1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0289   -0.3901    0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0863    3.0948    0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3483    0.3396    1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4414    1.7819    1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7823    1.6367    3.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0011    1.2742   -0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4575    2.4764   -2.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1585    0.5697   -2.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1160   -0.5956   -0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8382    0.9400   -2.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6226   -1.2341   -3.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 18 31  2  0
 31  2  1  0
 11  5  1  0
 31 13  1  0
 29 20  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  6 35  1  0
  7 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 20 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
 29 52  1  0
 30 53  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Helichrysin a	HMDB
Helichrysin b	HMDB
Salipurposide	HMDB

Chemical Formula

C₂₁H₂₂O₁₀

Average Molecular Weight

434.3934

Monoisotopic Molecular Weight

434.121296924

IUPAC Name

7-hydroxy-2-(4-hydroxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

7-hydroxy-2-(4-hydroxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

529-41-9

SMILES

OCC1OC(OC2=CC(O)=CC3=C2C(=O)CC(O3)C2=CC=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)30-15-6-11(24)5-14-17(15)12(25)7-13(29-14)9-1-3-10(23)4-2-9/h1-6,13,16,18-24,26-28H,7-8H2

InChI Key

MFQIWHVVFBCURA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glycosides

Alternative Parents

Substituents

Flavonoid o-glycoside
Flavonoid-5-o-glycoside
Hydroxyflavonoid
4'-hydroxyflavonoid
7-hydroxyflavonoid
Flavanone
Flavan
Phenolic glycoside
Hexose monosaccharide
Chromone
O-glycosyl compound
Glycosyl compound
1-benzopyran
Benzopyran
Chromane
Aryl alkyl ketone
Aryl ketone
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Oxane
Monosaccharide
Secondary alcohol
Ketone
Polyol
Ether
Organoheterocyclic compound
Oxacycle
Acetal
Primary alcohol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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: HMDB0033739)
Cytoplasm (HMDB: HMDB0033739)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033739)

Source

Exogenous

Food

Food (HMDB: HMDB0033739)

Fruit

Drupe

Prunus (Cherry, Plum) (FooDB: FOOD00143)

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0033739)

Not Available

Nutrient (HMDB: HMDB0033739)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	227 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.73 g/L	ALOGPS
logP	0.14	ALOGPS
logP	-0.083	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	7.8	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	103.43 m³·mol⁻¹	ChemAxon
Polarizability	42.66 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	199.571	31661259
DarkChem	[M-H]-	197.598	31661259
DeepCCS	[M+H]+	197.146	30932474
DeepCCS	[M-H]-	194.751	30932474
DeepCCS	[M-2H]-	228.211	30932474
DeepCCS	[M+Na]+	203.235	30932474
AllCCS	[M+H]+	201.8	32859911
AllCCS	[M+H-H2O]+	199.3	32859911
AllCCS	[M+NH4]+	204.0	32859911
AllCCS	[M+Na]+	204.6	32859911
AllCCS	[M-H]-	197.8	32859911
AllCCS	[M+Na-2H]-	198.2	32859911
AllCCS	[M+HCOO]-	198.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Floribundoside	OCC1OC(OC2=CC(O)=CC3=C2C(=O)CC(O3)C2=CC=C(O)C=C2)C(O)C(O)C1O	4721.5	Standard polar	33892256
Floribundoside	OCC1OC(OC2=CC(O)=CC3=C2C(=O)CC(O3)C2=CC=C(O)C=C2)C(O)C(O)C1O	4114.8	Standard non polar	33892256
Floribundoside	OCC1OC(OC2=CC(O)=CC3=C2C(=O)CC(O3)C2=CC=C(O)C=C2)C(O)C(O)C1O	4371.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Floribundoside,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O)C(O)C1O	4102.7	Semi standard non polar	33892256
Floribundoside,1TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C(=O)CC(C3=CC=C(O)C=C3)O2)C(OC2OC(CO)C(O)C(O)C2O)=C1	4115.8	Semi standard non polar	33892256
Floribundoside,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO)C(O)C(O)C3O)O2)C=C1	4151.0	Semi standard non polar	33892256
Floribundoside,1TMS,isomer #4	C[Si](C)(C)OC1C(OC2=CC(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)OC(CO)C(O)C1O	4101.5	Semi standard non polar	33892256
Floribundoside,1TMS,isomer #5	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C1O	4102.3	Semi standard non polar	33892256
Floribundoside,1TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O)C1O	4099.8	Semi standard non polar	33892256
Floribundoside,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O)C(O)C1O	4062.0	Semi standard non polar	33892256
Floribundoside,2TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)O2)C=C1	4058.5	Semi standard non polar	33892256
Floribundoside,2TMS,isomer #11	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)O2)C=C1	4048.1	Semi standard non polar	33892256
Floribundoside,2TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)O2)C=C1	4072.0	Semi standard non polar	33892256
Floribundoside,2TMS,isomer #13	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C1O	4073.4	Semi standard non polar	33892256
Floribundoside,2TMS,isomer #14	C[Si](C)(C)OC1C(OC2=CC(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)OC(CO)C(O)C1O[Si](C)(C)C	4076.0	Semi standard non polar	33892256
Floribundoside,2TMS,isomer #15	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O)C1O[Si](C)(C)C	4067.3	Semi standard non polar	33892256
Floribundoside,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O)C(O)C1O	4119.9	Semi standard non polar	33892256
Floribundoside,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C(O)C1O	4080.5	Semi standard non polar	33892256
Floribundoside,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O)C(O[Si](C)(C)C)C1O	4072.1	Semi standard non polar	33892256
Floribundoside,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O)C(O)C1O[Si](C)(C)C	4071.4	Semi standard non polar	33892256
Floribundoside,2TMS,isomer #6	C[Si](C)(C)OC1=CC2=C(C(=O)CC(C3=CC=C(O)C=C3)O2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1	4047.1	Semi standard non polar	33892256
Floribundoside,2TMS,isomer #7	C[Si](C)(C)OC1=CC2=C(C(=O)CC(C3=CC=C(O)C=C3)O2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1	4032.9	Semi standard non polar	33892256
Floribundoside,2TMS,isomer #8	C[Si](C)(C)OC1=CC2=C(C(=O)CC(C3=CC=C(O)C=C3)O2)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1	4056.9	Semi standard non polar	33892256
Floribundoside,2TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3OC3OC(CO)C(O)C(O)C3O)O2)C=C1	4101.4	Semi standard non polar	33892256
Floribundoside,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O)C(O)C1O	4027.2	Semi standard non polar	33892256
Floribundoside,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4012.5	Semi standard non polar	33892256
Floribundoside,3TMS,isomer #11	C[Si](C)(C)OC1=CC2=C(C(=O)CC(C3=CC=C(O)C=C3)O2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	3956.3	Semi standard non polar	33892256
Floribundoside,3TMS,isomer #12	C[Si](C)(C)OC1=CC2=C(C(=O)CC(C3=CC=C(O)C=C3)O2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	3974.9	Semi standard non polar	33892256
Floribundoside,3TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)O2)C=C1	3981.6	Semi standard non polar	33892256
Floribundoside,3TMS,isomer #14	C[Si](C)(C)OC1=CC2=C(C(=O)CC(C3=CC=C(O)C=C3)O2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3971.7	Semi standard non polar	33892256
Floribundoside,3TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)O2)C=C1	3949.8	Semi standard non polar	33892256
Floribundoside,3TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)O2)C=C1	3975.7	Semi standard non polar	33892256
Floribundoside,3TMS,isomer #17	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)O2)C=C1	3968.6	Semi standard non polar	33892256
Floribundoside,3TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)O2)C=C1	3980.1	Semi standard non polar	33892256
Floribundoside,3TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)O2)C=C1	3986.6	Semi standard non polar	33892256
Floribundoside,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C(O)C1O	3990.5	Semi standard non polar	33892256
Floribundoside,3TMS,isomer #20	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4009.1	Semi standard non polar	33892256
Floribundoside,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O)C(O[Si](C)(C)C)C1O	3955.8	Semi standard non polar	33892256
Floribundoside,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O)C(O)C1O[Si](C)(C)C	3974.6	Semi standard non polar	33892256
Floribundoside,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O[Si](C)(C)C)C(O)C1O	4022.2	Semi standard non polar	33892256
Floribundoside,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O)C(O[Si](C)(C)C)C1O	4000.0	Semi standard non polar	33892256
Floribundoside,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O)C(O)C1O[Si](C)(C)C	4011.4	Semi standard non polar	33892256
Floribundoside,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4022.3	Semi standard non polar	33892256
Floribundoside,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4038.2	Semi standard non polar	33892256
Floribundoside,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O[Si](C)(C)C)C(O)C1O	3937.6	Semi standard non polar	33892256
Floribundoside,4TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3988.0	Semi standard non polar	33892256
Floribundoside,4TMS,isomer #11	C[Si](C)(C)OC1=CC2=C(C(=O)CC(C3=CC=C(O)C=C3)O2)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3914.9	Semi standard non polar	33892256
Floribundoside,4TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)O2)C=C1	3898.1	Semi standard non polar	33892256
Floribundoside,4TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)O2)C=C1	3907.1	Semi standard non polar	33892256
Floribundoside,4TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)O2)C=C1	3904.9	Semi standard non polar	33892256
Floribundoside,4TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)O2)C=C1	3930.2	Semi standard non polar	33892256
Floribundoside,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O)C(O[Si](C)(C)C)C1O	3913.8	Semi standard non polar	33892256
Floribundoside,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O)C(O)C1O[Si](C)(C)C	3928.3	Semi standard non polar	33892256
Floribundoside,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3914.4	Semi standard non polar	33892256
Floribundoside,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3927.2	Semi standard non polar	33892256
Floribundoside,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3900.5	Semi standard non polar	33892256
Floribundoside,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3962.8	Semi standard non polar	33892256
Floribundoside,4TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3968.3	Semi standard non polar	33892256
Floribundoside,4TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3951.4	Semi standard non polar	33892256
Floribundoside,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3897.0	Semi standard non polar	33892256
Floribundoside,5TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3901.7	Semi standard non polar	33892256
Floribundoside,5TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3887.1	Semi standard non polar	33892256
Floribundoside,5TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3887.4	Semi standard non polar	33892256
Floribundoside,5TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3934.9	Semi standard non polar	33892256
Floribundoside,5TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)O2)C=C1	3859.5	Semi standard non polar	33892256
Floribundoside,6TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3871.1	Semi standard non polar	33892256
Floribundoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O)C(O)C1O	4354.7	Semi standard non polar	33892256
Floribundoside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(=O)CC(C3=CC=C(O)C=C3)O2)C(OC2OC(CO)C(O)C(O)C2O)=C1	4368.3	Semi standard non polar	33892256
Floribundoside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO)C(O)C(O)C3O)O2)C=C1	4410.6	Semi standard non polar	33892256
Floribundoside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)OC(CO)C(O)C1O	4384.3	Semi standard non polar	33892256
Floribundoside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C1O	4387.6	Semi standard non polar	33892256
Floribundoside,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O)C1O	4390.5	Semi standard non polar	33892256
Floribundoside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O)C(O)C1O	4543.9	Semi standard non polar	33892256
Floribundoside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)O2)C=C1	4557.2	Semi standard non polar	33892256
Floribundoside,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)O2)C=C1	4548.8	Semi standard non polar	33892256
Floribundoside,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)O2)C=C1	4554.9	Semi standard non polar	33892256
Floribundoside,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C(C)(C)C)C1O	4561.1	Semi standard non polar	33892256
Floribundoside,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4558.3	Semi standard non polar	33892256
Floribundoside,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O)C1O[Si](C)(C)C(C)(C)C	4542.9	Semi standard non polar	33892256
Floribundoside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)O3)C(O)C(O)C1O	4588.9	Semi standard non polar	33892256
Floribundoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4554.8	Semi standard non polar	33892256
Floribundoside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4555.9	Semi standard non polar	33892256
Floribundoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4549.9	Semi standard non polar	33892256
Floribundoside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(=O)CC(C3=CC=C(O)C=C3)O2)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	4546.6	Semi standard non polar	33892256
Floribundoside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(=O)CC(C3=CC=C(O)C=C3)O2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	4530.5	Semi standard non polar	33892256
Floribundoside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(=O)CC(C3=CC=C(O)C=C3)O2)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	4537.4	Semi standard non polar	33892256
Floribundoside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3OC3OC(CO)C(O)C(O)C3O)O2)C=C1	4580.7	Semi standard non polar	33892256
Floribundoside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)O3)C(O)C(O)C1O	4726.6	Semi standard non polar	33892256
Floribundoside,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4652.1	Semi standard non polar	33892256
Floribundoside,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(=O)CC(C3=CC=C(O)C=C3)O2)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	4639.8	Semi standard non polar	33892256
Floribundoside,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(=O)CC(C3=CC=C(O)C=C3)O2)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	4649.9	Semi standard non polar	33892256
Floribundoside,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)O2)C=C1	4721.3	Semi standard non polar	33892256
Floribundoside,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(=O)CC(C3=CC=C(O)C=C3)O2)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	4649.2	Semi standard non polar	33892256
Floribundoside,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)O2)C=C1	4706.4	Semi standard non polar	33892256
Floribundoside,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)O2)C=C1	4700.5	Semi standard non polar	33892256
Floribundoside,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)O2)C=C1	4657.3	Semi standard non polar	33892256
Floribundoside,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)O2)C=C1	4677.8	Semi standard non polar	33892256
Floribundoside,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)O2)C=C1	4673.0	Semi standard non polar	33892256
Floribundoside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4654.1	Semi standard non polar	33892256
Floribundoside,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4643.4	Semi standard non polar	33892256
Floribundoside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4649.0	Semi standard non polar	33892256
Floribundoside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4648.8	Semi standard non polar	33892256
Floribundoside,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)O3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4692.4	Semi standard non polar	33892256
Floribundoside,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)O3)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4690.3	Semi standard non polar	33892256
Floribundoside,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)O3)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4687.4	Semi standard non polar	33892256
Floribundoside,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4659.7	Semi standard non polar	33892256
Floribundoside,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4676.9	Semi standard non polar	33892256
Floribundoside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)O3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4825.1	Semi standard non polar	33892256
Floribundoside,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4785.3	Semi standard non polar	33892256
Floribundoside,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(=O)CC(C3=CC=C(O)C=C3)O2)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)=C1	4729.4	Semi standard non polar	33892256
Floribundoside,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)O2)C=C1	4814.9	Semi standard non polar	33892256
Floribundoside,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)O2)C=C1	4814.5	Semi standard non polar	33892256
Floribundoside,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)O2)C=C1	4825.9	Semi standard non polar	33892256
Floribundoside,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(O)C=C3OC3OC(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)O2)C=C1	4765.8	Semi standard non polar	33892256
Floribundoside,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)O3)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4850.9	Semi standard non polar	33892256
Floribundoside,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)O3)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4833.4	Semi standard non polar	33892256
Floribundoside,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4765.7	Semi standard non polar	33892256
Floribundoside,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4786.8	Semi standard non polar	33892256
Floribundoside,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)CC(C2=CC=C(O)C=C2)O3)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4760.4	Semi standard non polar	33892256
Floribundoside,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)O3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4811.5	Semi standard non polar	33892256
Floribundoside,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)O3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4831.4	Semi standard non polar	33892256
Floribundoside,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)CC(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)O3)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4796.8	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 - Floribundoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0g4i-8934600000-04ff57bbe11746cd0aa1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Floribundoside GC-MS (3 TMS) - 70eV, Positive	splash10-000i-4730119000-ca03f93a50ad63c1d67c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Floribundoside GC-MS (TBDMS_3_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Floribundoside GC-MS (TBDMS_4_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Floribundoside GC-MS (TBDMS_4_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Floribundoside GC-MS (TBDMS_4_5) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Floribundoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Floribundoside GC-MS ("Floribundoside,3TBDMS,#2" 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 - Floribundoside 10V, Positive-QTOF	splash10-00y0-0291600000-eb10362e3b3b642f299a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Floribundoside 20V, Positive-QTOF	splash10-05fr-0490000000-579a4b46b29440ebd8e7	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Floribundoside 40V, Positive-QTOF	splash10-0kmi-0950000000-d4998ce4f3836684ed4c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Floribundoside 10V, Negative-QTOF	splash10-0089-1270900000-6831baef5d120abe3e3f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Floribundoside 20V, Negative-QTOF	splash10-00di-1290100000-388422c5fb5eafb45723	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Floribundoside 40V, Negative-QTOF	splash10-0g4l-4590000000-044fe85072d8b67b08fa	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Floribundoside 10V, Positive-QTOF	splash10-000i-0000900000-777a49eb1cc8baf01a22	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Floribundoside 20V, Positive-QTOF	splash10-014s-0409600000-60e695b975ff1eb91628	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Floribundoside 40V, Positive-QTOF	splash10-014i-0309000000-197bacdc377547f73bd5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Floribundoside 10V, Negative-QTOF	splash10-001i-0000900000-f7bb207c49d421a2a4e9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Floribundoside 20V, Negative-QTOF	splash10-01q9-0017900000-a37bb4616405109f0799	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Floribundoside 40V, Negative-QTOF	splash10-014i-0931000000-58f5b8b27de551ca4bcb	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB011867

KNApSAcK ID

C00008204

Chemspider ID

2724595

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3483754

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 Floribundoside (HMDB0033739)

MOL for HMDB0033739 (Floribundoside)

3D MOL for HMDB0033739 (Floribundoside)

3D SDF for HMDB0033739 (Floribundoside)

3D-SDF for HMDB0033739 (Floribundoside)

PDB for HMDB0033739 (Floribundoside)

3D PDB for HMDB0033739 (Floribundoside)

SMILES for HMDB0033739 (Floribundoside)

INCHI for HMDB0033739 (Floribundoside)

Structure for HMDB0033739 (Floribundoside)

3D Structure for HMDB0033739 (Floribundoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra