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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:03:59 UTC

Update Date

2022-03-07 02:56:37 UTC

HMDB ID

HMDB0040510

Secondary Accession Numbers

HMDB40510

Metabolite Identification

Common Name

Eupafolin 4'-glucoside

Description

Eupafolin 4'-glucoside belongs to the class of organic compounds known as flavonolignans. These are non-conventional lignans that derived from flavonoids. They are characterized by a p-dioxin ring substituted at one carbon atom by a C3C6 (phenylpropan) group and fused to the B-ring of the 2-phenylchromene moiety. Eupafolin 4'-glucoside has been detected, but not quantified in, herbs and spices. This could make eupafolin 4'-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Eupafolin 4'-glucoside.

Structure

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


  Mrv0541 05061311542D          

 34 37  0  0  0  0            999 V2000
    3.5724    2.0625    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
   -2.8579    0.8250    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
   -0.7145    2.0625    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
   -2.1434   -2.8875    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
   -2.1434   -0.4125    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
    2.1434    1.2375    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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    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
   -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
    2.1434    2.0625    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   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -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
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -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
  3  2  2  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  3  1  0  0  0  0
 12  9  2  0  0  0  0
 13  5  2  0  0  0  0
 13  8  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16 10  1  0  0  0  0
 16 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 11  1  0  0  0  0
 21 18  2  0  0  0  0
 22 20  1  0  0  0  0
 23  7  1  0  0  0  0
 24  9  1  0  0  0  0
 25 10  2  0  0  0  0
 26 11  1  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30 20  1  0  0  0  0
 31  1  1  0  0  0  0
 31 21  1  0  0  0  0
 32 13  1  0  0  0  0
 32 14  1  0  0  0  0
 33 12  1  0  0  0  0
 33 22  1  0  0  0  0
 34 15  1  0  0  0  0
 34 22  1  0  0  0  0
M  END

HMDB0040510
     RDKit          3D
Eupafolin 4'-glucoside
 56 59  0  0  0  0  0  0  0  0999 V2000
    9.4317   -1.1667    0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5895   -0.3799    1.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2156   -0.3068    0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3750   -1.1537    1.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8806   -2.1389    2.3946 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0332   -1.0065    1.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4964   -0.0595    0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1958    0.0230    0.3217 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990    0.8839   -0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1592    0.8936   -0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715    1.7855   -1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9060    1.7493   -1.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6582    0.8276   -0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9913    0.8717   -0.7923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441    0.1735   -0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8493   -0.4315   -1.2692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5860   -1.4129   -0.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8010   -1.7931   -1.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6386   -0.7143   -1.7265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9628   -1.1511    0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2143   -1.7214    1.0777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0342    0.2939    1.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3243    0.7690    0.8521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0296    1.1455    0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3335    1.9974    1.2722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9549   -0.0371    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6226   -0.9809    0.8703 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4308   -0.0180    0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852    1.7621   -1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7764    1.7318   -1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4845    2.5281   -1.6665 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3619    0.8043   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7261    0.6836   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5872    1.5014   -0.6598 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4849   -0.8757    0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2239   -0.9649   -0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3560   -2.2430    0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2231   -2.7424    2.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3512   -1.6752    1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9954    2.5285   -1.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336    2.4496   -2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8068   -0.6287    0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9468   -2.3450   -0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2969   -2.6497   -1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3961   -2.1187   -2.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3175   -0.2350   -2.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2428   -1.6517    1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3121   -1.8237    2.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8510    0.3751    2.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3173    1.6988    0.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5092    1.7443   -0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8495    2.8284    1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1184   -1.6277    1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156   -0.7369    0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0011    2.5150   -1.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5979    2.2259   -1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  1  0
 26 27  1  0
 26 28  2  0
  9 29  2  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 32  7  1  0
 28 10  1  0
 24 15  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  0
  6 39  1  0
 11 40  1  0
 12 41  1  0
 15 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 27 53  1  0
 28 54  1  0
 29 55  1  0
 34 56  1  0
M  END


  Mrv0541 05061311542D          

 34 37  0  0  0  0            999 V2000
    3.5724    2.0625    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
   -2.8579    0.8250    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
   -0.7145    2.0625    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
   -2.1434   -2.8875    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
   -2.1434   -0.4125    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
    2.1434    1.2375    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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    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
   -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
    2.1434    2.0625    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   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -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
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -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
  3  2  2  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  3  1  0  0  0  0
 12  9  2  0  0  0  0
 13  5  2  0  0  0  0
 13  8  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16 10  1  0  0  0  0
 16 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 11  1  0  0  0  0
 21 18  2  0  0  0  0
 22 20  1  0  0  0  0
 23  7  1  0  0  0  0
 24  9  1  0  0  0  0
 25 10  2  0  0  0  0
 26 11  1  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30 20  1  0  0  0  0
 31  1  1  0  0  0  0
 31 21  1  0  0  0  0
 32 13  1  0  0  0  0
 32 14  1  0  0  0  0
 33 12  1  0  0  0  0
 33 22  1  0  0  0  0
 34 15  1  0  0  0  0
 34 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040510

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C=C2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O12/c1-31-21-11(26)6-14-16(18(21)28)10(25)5-13(32-14)8-2-3-12(9(24)4-8)33-22-20(30)19(29)17(27)15(7-23)34-22/h2-6,15,17,19-20,22-24,26-30H,7H2,1H3

> <INCHI_KEY>
FKEFURJFBYTFMP-UHFFFAOYSA-N

> <FORMULA>
C22H22O12

> <MOLECULAR_WEIGHT>
478.4029

> <EXACT_MASS>
478.111126168

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
46.219850764980094

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-6-methoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
-0.02261554700000007

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.26112380232151

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.152417143008296

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923549038426

> <JCHEM_POLAR_SURFACE_AREA>
195.59999999999997

> <JCHEM_REFRACTIVITY>
113.50239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-6-methoxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040510
     RDKit          3D
Eupafolin 4'-glucoside
 56 59  0  0  0  0  0  0  0  0999 V2000
    9.4317   -1.1667    0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5895   -0.3799    1.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2156   -0.3068    0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3750   -1.1537    1.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8806   -2.1389    2.3946 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0332   -1.0065    1.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4964   -0.0595    0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1958    0.0230    0.3217 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990    0.8839   -0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1592    0.8936   -0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715    1.7855   -1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9060    1.7493   -1.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6582    0.8276   -0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9913    0.8717   -0.7923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441    0.1735   -0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8493   -0.4315   -1.2692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5860   -1.4129   -0.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8010   -1.7931   -1.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6386   -0.7143   -1.7265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9628   -1.1511    0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2143   -1.7214    1.0777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0342    0.2939    1.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3243    0.7690    0.8521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0296    1.1455    0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3335    1.9974    1.2722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9549   -0.0371    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6226   -0.9809    0.8703 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4308   -0.0180    0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852    1.7621   -1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7764    1.7318   -1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4845    2.5281   -1.6665 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3619    0.8043   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7261    0.6836   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5872    1.5014   -0.6598 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4849   -0.8757    0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2239   -0.9649   -0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3560   -2.2430    0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2231   -2.7424    2.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3512   -1.6752    1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9954    2.5285   -1.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336    2.4496   -2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8068   -0.6287    0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9468   -2.3450   -0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2969   -2.6497   -1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3961   -2.1187   -2.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3175   -0.2350   -2.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2428   -1.6517    1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3121   -1.8237    2.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8510    0.3751    2.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3173    1.6988    0.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5092    1.7443   -0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8495    2.8284    1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1184   -1.6277    1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156   -0.7369    0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0011    2.5150   -1.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5979    2.2259   -1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  1  0
 26 27  1  0
 26 28  2  0
  9 29  2  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 32  7  1  0
 28 10  1  0
 24 15  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  0
  6 39  1  0
 11 40  1  0
 12 41  1  0
 15 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 27 53  1  0
 28 54  1  0
 29 55  1  0
 34 56  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       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   3.850   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      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1   31                                                            
CONECT    2    3    8                                                       
CONECT    3    2   12                                                       
CONECT    4    8    9                                                       
CONECT    5   10   13                                                       
CONECT    6   11   14                                                       
CONECT    7   15   23                                                       
CONECT    8    2    4   13                                                  
CONECT    9    4   12   24                                                  
CONECT   10    5   16   25                                                  
CONECT   11    6   21   26                                                  
CONECT   12    3    9   33                                                  
CONECT   13    5    8   32                                                  
CONECT   14    6   16   32                                                  
CONECT   15    7   17   34                                                  
CONECT   16   10   14   18                                                  
CONECT   17   15   19   27                                                  
CONECT   18   16   21   28                                                  
CONECT   19   17   20   29                                                  
CONECT   20   19   22   30                                                  
CONECT   21   11   18   31                                                  
CONECT   22   20   33   34                                                  
CONECT   23    7                                                            
CONECT   24    9                                                            
CONECT   25   10                                                            
CONECT   26   11                                                            
CONECT   27   17                                                            
CONECT   28   18                                                            
CONECT   29   19                                                            
CONECT   30   20                                                            
CONECT   31    1   21                                                       
CONECT   32   13   14                                                       
CONECT   33   12   22                                                       
CONECT   34   15   22                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0040510
HETATM    1  C1  UNL     1       9.432  -1.167   0.214  1.00  0.00           C  
HETATM    2  O1  UNL     1       8.590  -0.380   1.005  1.00  0.00           O  
HETATM    3  C2  UNL     1       7.216  -0.307   0.856  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.375  -1.154   1.524  1.00  0.00           C  
HETATM    5  O2  UNL     1       6.881  -2.139   2.395  1.00  0.00           O  
HETATM    6  C4  UNL     1       5.033  -1.007   1.314  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.496  -0.060   0.474  1.00  0.00           C  
HETATM    8  O3  UNL     1       3.196   0.023   0.322  1.00  0.00           O  
HETATM    9  C6  UNL     1       2.599   0.884  -0.449  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.159   0.894  -0.548  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.472   1.785  -1.350  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.906   1.749  -1.407  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.658   0.828  -0.670  1.00  0.00           C  
HETATM   14  O4  UNL     1      -2.991   0.872  -0.792  1.00  0.00           O  
HETATM   15  C11 UNL     1      -4.044   0.174  -0.265  1.00  0.00           C  
HETATM   16  O5  UNL     1      -4.849  -0.432  -1.269  1.00  0.00           O  
HETATM   17  C12 UNL     1      -5.586  -1.413  -0.661  1.00  0.00           C  
HETATM   18  C13 UNL     1      -6.801  -1.793  -1.515  1.00  0.00           C  
HETATM   19  O6  UNL     1      -7.639  -0.714  -1.727  1.00  0.00           O  
HETATM   20  C14 UNL     1      -5.963  -1.151   0.758  1.00  0.00           C  
HETATM   21  O7  UNL     1      -7.214  -1.721   1.078  1.00  0.00           O  
HETATM   22  C15 UNL     1      -6.034   0.294   1.129  1.00  0.00           C  
HETATM   23  O8  UNL     1      -7.324   0.769   0.852  1.00  0.00           O  
HETATM   24  C16 UNL     1      -5.030   1.145   0.419  1.00  0.00           C  
HETATM   25  O9  UNL     1      -4.333   1.997   1.272  1.00  0.00           O  
HETATM   26  C17 UNL     1      -0.955  -0.037   0.110  1.00  0.00           C  
HETATM   27  O10 UNL     1      -1.623  -0.981   0.870  1.00  0.00           O  
HETATM   28  C18 UNL     1       0.431  -0.018   0.181  1.00  0.00           C  
HETATM   29  C19 UNL     1       3.385   1.762  -1.147  1.00  0.00           C  
HETATM   30  C20 UNL     1       4.776   1.732  -1.033  1.00  0.00           C  
HETATM   31  O11 UNL     1       5.485   2.528  -1.666  1.00  0.00           O  
HETATM   32  C21 UNL     1       5.362   0.804  -0.207  1.00  0.00           C  
HETATM   33  C22 UNL     1       6.726   0.684  -0.018  1.00  0.00           C  
HETATM   34  O12 UNL     1       7.587   1.501  -0.660  1.00  0.00           O  
HETATM   35  H1  UNL     1      10.485  -0.876   0.439  1.00  0.00           H  
HETATM   36  H2  UNL     1       9.224  -0.965  -0.850  1.00  0.00           H  
HETATM   37  H3  UNL     1       9.356  -2.243   0.484  1.00  0.00           H  
HETATM   38  H4  UNL     1       6.223  -2.742   2.867  1.00  0.00           H  
HETATM   39  H5  UNL     1       4.351  -1.675   1.840  1.00  0.00           H  
HETATM   40  H6  UNL     1       0.995   2.529  -1.949  1.00  0.00           H  
HETATM   41  H7  UNL     1      -1.434   2.450  -2.036  1.00  0.00           H  
HETATM   42  H8  UNL     1      -3.807  -0.629   0.434  1.00  0.00           H  
HETATM   43  H9  UNL     1      -4.947  -2.345  -0.665  1.00  0.00           H  
HETATM   44  H10 UNL     1      -7.297  -2.650  -1.049  1.00  0.00           H  
HETATM   45  H11 UNL     1      -6.396  -2.119  -2.501  1.00  0.00           H  
HETATM   46  H12 UNL     1      -7.317  -0.235  -2.532  1.00  0.00           H  
HETATM   47  H13 UNL     1      -5.243  -1.652   1.463  1.00  0.00           H  
HETATM   48  H14 UNL     1      -7.312  -1.824   2.060  1.00  0.00           H  
HETATM   49  H15 UNL     1      -5.851   0.375   2.240  1.00  0.00           H  
HETATM   50  H16 UNL     1      -7.317   1.699   0.514  1.00  0.00           H  
HETATM   51  H17 UNL     1      -5.509   1.744  -0.382  1.00  0.00           H  
HETATM   52  H18 UNL     1      -4.849   2.828   1.346  1.00  0.00           H  
HETATM   53  H19 UNL     1      -1.118  -1.628   1.453  1.00  0.00           H  
HETATM   54  H20 UNL     1       0.916  -0.737   0.824  1.00  0.00           H  
HETATM   55  H21 UNL     1       3.001   2.515  -1.812  1.00  0.00           H  
HETATM   56  H22 UNL     1       7.598   2.226  -1.276  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3
CONECT    3    4    4   33
CONECT    4    5    6
CONECT    5   38
CONECT    6    7    7   39
CONECT    7    8   32
CONECT    8    9
CONECT    9   10   29   29
CONECT   10   11   11   28
CONECT   11   12   40
CONECT   12   13   13   41
CONECT   13   14   26
CONECT   14   15
CONECT   15   16   24   42
CONECT   16   17
CONECT   17   18   20   43
CONECT   18   19   44   45
CONECT   19   46
CONECT   20   21   22   47
CONECT   21   48
CONECT   22   23   24   49
CONECT   23   50
CONECT   24   25   51
CONECT   25   52
CONECT   26   27   28   28
CONECT   27   53
CONECT   28   54
CONECT   29   30   55
CONECT   30   31   31   32
CONECT   32   33   33
CONECT   33   34
CONECT   34   56
END

HMDB0040510
     RDKit          3D
Eupafolin 4'-glucoside
 56 59  0  0  0  0  0  0  0  0999 V2000
    9.4317   -1.1667    0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5895   -0.3799    1.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2156   -0.3068    0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3750   -1.1537    1.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8806   -2.1389    2.3946 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0332   -1.0065    1.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4964   -0.0595    0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1958    0.0230    0.3217 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990    0.8839   -0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1592    0.8936   -0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715    1.7855   -1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9060    1.7493   -1.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6582    0.8276   -0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9913    0.8717   -0.7923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441    0.1735   -0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8493   -0.4315   -1.2692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5860   -1.4129   -0.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8010   -1.7931   -1.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6386   -0.7143   -1.7265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9628   -1.1511    0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2143   -1.7214    1.0777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0342    0.2939    1.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3243    0.7690    0.8521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0296    1.1455    0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3335    1.9974    1.2722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9549   -0.0371    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6226   -0.9809    0.8703 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4308   -0.0180    0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852    1.7621   -1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7764    1.7318   -1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4845    2.5281   -1.6665 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3619    0.8043   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7261    0.6836   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5872    1.5014   -0.6598 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4849   -0.8757    0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2239   -0.9649   -0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3560   -2.2430    0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2231   -2.7424    2.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3512   -1.6752    1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9954    2.5285   -1.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336    2.4496   -2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8068   -0.6287    0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9468   -2.3450   -0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2969   -2.6497   -1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3961   -2.1187   -2.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3175   -0.2350   -2.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2428   -1.6517    1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3121   -1.8237    2.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8510    0.3751    2.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3173    1.6988    0.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5092    1.7443   -0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8495    2.8284    1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1184   -1.6277    1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156   -0.7369    0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0011    2.5150   -1.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5979    2.2259   -1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  1  0
 26 27  1  0
 26 28  2  0
  9 29  2  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 32  7  1  0
 28 10  1  0
 24 15  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  0
  6 39  1  0
 11 40  1  0
 12 41  1  0
 15 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 27 53  1  0
 28 54  1  0
 29 55  1  0
 34 56  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-[4-(beta-D-Glucopyranosyloxy)-3-hydroxyphenyl]-5,7-dihydroxy-6-methoxy-4H-1-benzopyran-4-one	HMDB
Nepetin 4'-glucoside	HMDB

Chemical Formula

C₂₂H₂₂O₁₂

Average Molecular Weight

478.4029

Monoisotopic Molecular Weight

478.111126168

IUPAC Name

5,7-dihydroxy-2-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-6-methoxy-4H-chromen-4-one

Traditional Name

5,7-dihydroxy-2-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-6-methoxychromen-4-one

CAS Registry Number

112208-83-0

SMILES

COC1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C=C2)C=C1O

InChI Identifier

InChI=1S/C22H22O12/c1-31-21-11(26)6-14-16(18(21)28)10(25)5-13(32-14)8-2-3-12(9(24)4-8)33-22-20(30)19(29)17(27)15(7-23)34-22/h2-6,15,17,19-20,22-24,26-30H,7H2,1H3

InChI Key

FKEFURJFBYTFMP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonolignans. These are non-conventional lignans that derived from flavonoids. They are characterized by a p-dioxin ring substituted at one carbon atom by a C3C6 (phenylpropan) group and fused to the B-ring of the 2-phenylchromene moiety.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Flavonolignans

Sub Class

Not Available

Direct Parent

Flavonolignans

Alternative Parents

Substituents

Flavonolignan
3-hydroxyflavone
3-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
2-phenylbenzo-1,4-dioxane
Phenylbenzodioxane
Chromone
Benzo-1,4-dioxane
Benzodioxane
Benzopyran
Methoxyphenol
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Phenol
Pyranone
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Para-dioxin
Pyran
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Heteroaromatic compound
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Primary alcohol
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.8 g/L	ALOGPS
logP	0.72	ALOGPS
logP	-0.023	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	7.15	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	195.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	113.5 m³·mol⁻¹	ChemAxon
Polarizability	46.22 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	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
DeepCCS	[M+H]+	203.391	30932474
DeepCCS	[M-H]-	200.995	30932474
DeepCCS	[M-2H]-	233.915	30932474
DeepCCS	[M+Na]+	209.34	30932474
AllCCS	[M+H]+	209.0	32859911
AllCCS	[M+H-H2O]+	206.9	32859911
AllCCS	[M+NH4]+	211.0	32859911
AllCCS	[M+Na]+	211.6	32859911
AllCCS	[M-H]-	205.7	32859911
AllCCS	[M+Na-2H]-	206.5	32859911
AllCCS	[M+HCOO]-	207.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Eupafolin 4'-glucoside	COC1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C=C2)C=C1O	5986.9	Standard polar	33892256
Eupafolin 4'-glucoside	COC1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C=C2)C=C1O	4341.0	Standard non polar	33892256
Eupafolin 4'-glucoside	COC1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C=C2)C=C1O	4563.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Eupafolin 4'-glucoside,1TMS,isomer #1	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C	4570.5	Semi standard non polar	33892256
Eupafolin 4'-glucoside,1TMS,isomer #2	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O	4568.4	Semi standard non polar	33892256
Eupafolin 4'-glucoside,1TMS,isomer #3	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C(O)=C3)=CC(=O)C2=C1O	4582.3	Semi standard non polar	33892256
Eupafolin 4'-glucoside,1TMS,isomer #4	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(O)=C3)=CC(=O)C2=C1O	4563.9	Semi standard non polar	33892256
Eupafolin 4'-glucoside,1TMS,isomer #5	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(O)=C3)=CC(=O)C2=C1O	4580.9	Semi standard non polar	33892256
Eupafolin 4'-glucoside,1TMS,isomer #6	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O	4568.4	Semi standard non polar	33892256
Eupafolin 4'-glucoside,1TMS,isomer #7	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(O)=C3)=CC(=O)C2=C1O	4582.9	Semi standard non polar	33892256
Eupafolin 4'-glucoside,2TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C	4451.5	Semi standard non polar	33892256
Eupafolin 4'-glucoside,2TMS,isomer #10	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O	4396.7	Semi standard non polar	33892256
Eupafolin 4'-glucoside,2TMS,isomer #11	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O	4378.3	Semi standard non polar	33892256
Eupafolin 4'-glucoside,2TMS,isomer #12	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C(O)=C3)=CC(=O)C2=C1O	4413.7	Semi standard non polar	33892256
Eupafolin 4'-glucoside,2TMS,isomer #13	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C(O)=C3)=CC(=O)C2=C1O	4418.9	Semi standard non polar	33892256
Eupafolin 4'-glucoside,2TMS,isomer #14	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C(O)=C3)=CC(=O)C2=C1O	4441.0	Semi standard non polar	33892256
Eupafolin 4'-glucoside,2TMS,isomer #15	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O	4421.4	Semi standard non polar	33892256
Eupafolin 4'-glucoside,2TMS,isomer #16	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(O)=C3)=CC(=O)C2=C1O	4409.5	Semi standard non polar	33892256
Eupafolin 4'-glucoside,2TMS,isomer #17	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(O)=C3)=CC(=O)C2=C1O	4393.5	Semi standard non polar	33892256
Eupafolin 4'-glucoside,2TMS,isomer #18	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O	4407.7	Semi standard non polar	33892256
Eupafolin 4'-glucoside,2TMS,isomer #19	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(O)=C3)=CC(=O)C2=C1O	4418.5	Semi standard non polar	33892256
Eupafolin 4'-glucoside,2TMS,isomer #2	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C	4403.3	Semi standard non polar	33892256
Eupafolin 4'-glucoside,2TMS,isomer #20	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O	4426.0	Semi standard non polar	33892256
Eupafolin 4'-glucoside,2TMS,isomer #21	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O	4410.5	Semi standard non polar	33892256
Eupafolin 4'-glucoside,2TMS,isomer #3	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C	4402.3	Semi standard non polar	33892256
Eupafolin 4'-glucoside,2TMS,isomer #4	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C	4412.0	Semi standard non polar	33892256
Eupafolin 4'-glucoside,2TMS,isomer #5	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C	4393.8	Semi standard non polar	33892256
Eupafolin 4'-glucoside,2TMS,isomer #6	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C	4371.0	Semi standard non polar	33892256
Eupafolin 4'-glucoside,2TMS,isomer #7	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O	4388.2	Semi standard non polar	33892256
Eupafolin 4'-glucoside,2TMS,isomer #8	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O	4381.2	Semi standard non polar	33892256
Eupafolin 4'-glucoside,2TMS,isomer #9	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O	4379.8	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C	4290.6	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TMS,isomer #10	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C	4226.0	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TMS,isomer #11	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C	4234.0	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TMS,isomer #12	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C	4214.0	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TMS,isomer #13	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C	4251.0	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TMS,isomer #14	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C	4216.9	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TMS,isomer #15	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C	4194.7	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TMS,isomer #16	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O	4253.5	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TMS,isomer #17	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O	4265.0	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TMS,isomer #18	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O	4272.2	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TMS,isomer #19	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O	4263.3	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TMS,isomer #2	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C	4304.2	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TMS,isomer #20	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O	4255.7	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TMS,isomer #21	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O	4273.0	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TMS,isomer #22	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O	4254.5	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TMS,isomer #23	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O	4248.3	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TMS,isomer #24	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O	4246.7	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TMS,isomer #25	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O	4277.5	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TMS,isomer #26	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C(O)=C3)=CC(=O)C2=C1O	4290.5	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TMS,isomer #27	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C(O)=C3)=CC(=O)C2=C1O	4303.8	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TMS,isomer #28	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O	4286.4	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TMS,isomer #29	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(O)=C3)=CC(=O)C2=C1O	4291.2	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TMS,isomer #3	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C	4297.4	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TMS,isomer #30	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O	4300.1	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TMS,isomer #31	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O	4303.8	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TMS,isomer #32	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(O)=C3)=CC(=O)C2=C1O	4279.6	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TMS,isomer #33	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O	4287.5	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TMS,isomer #34	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O	4311.9	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TMS,isomer #35	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O	4315.1	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TMS,isomer #4	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C	4288.0	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TMS,isomer #5	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C	4283.1	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TMS,isomer #6	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C	4249.9	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TMS,isomer #7	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C	4257.8	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TMS,isomer #8	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C	4247.8	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TMS,isomer #9	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C	4202.3	Semi standard non polar	33892256
Eupafolin 4'-glucoside,4TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C	4189.3	Semi standard non polar	33892256
Eupafolin 4'-glucoside,4TMS,isomer #10	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C	4173.3	Semi standard non polar	33892256
Eupafolin 4'-glucoside,4TMS,isomer #11	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C	4151.8	Semi standard non polar	33892256
Eupafolin 4'-glucoside,4TMS,isomer #12	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C	4182.6	Semi standard non polar	33892256
Eupafolin 4'-glucoside,4TMS,isomer #13	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C	4113.0	Semi standard non polar	33892256
Eupafolin 4'-glucoside,4TMS,isomer #14	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C	4161.7	Semi standard non polar	33892256
Eupafolin 4'-glucoside,4TMS,isomer #15	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C	4127.6	Semi standard non polar	33892256
Eupafolin 4'-glucoside,4TMS,isomer #16	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C	4116.3	Semi standard non polar	33892256
Eupafolin 4'-glucoside,4TMS,isomer #17	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C	4146.8	Semi standard non polar	33892256
Eupafolin 4'-glucoside,4TMS,isomer #18	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C	4108.0	Semi standard non polar	33892256
Eupafolin 4'-glucoside,4TMS,isomer #19	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C	4118.9	Semi standard non polar	33892256
Eupafolin 4'-glucoside,4TMS,isomer #2	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C	4198.7	Semi standard non polar	33892256
Eupafolin 4'-glucoside,4TMS,isomer #20	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C	4120.5	Semi standard non polar	33892256
Eupafolin 4'-glucoside,4TMS,isomer #21	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O	4162.4	Semi standard non polar	33892256
Eupafolin 4'-glucoside,4TMS,isomer #22	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O	4167.7	Semi standard non polar	33892256
Eupafolin 4'-glucoside,4TMS,isomer #23	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O	4172.0	Semi standard non polar	33892256
Eupafolin 4'-glucoside,4TMS,isomer #24	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O	4150.9	Semi standard non polar	33892256
Eupafolin 4'-glucoside,4TMS,isomer #25	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O	4162.9	Semi standard non polar	33892256
Eupafolin 4'-glucoside,4TMS,isomer #26	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O	4170.6	Semi standard non polar	33892256
Eupafolin 4'-glucoside,4TMS,isomer #27	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O	4148.0	Semi standard non polar	33892256
Eupafolin 4'-glucoside,4TMS,isomer #28	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O	4168.4	Semi standard non polar	33892256
Eupafolin 4'-glucoside,4TMS,isomer #29	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O	4164.5	Semi standard non polar	33892256
Eupafolin 4'-glucoside,4TMS,isomer #3	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C	4195.5	Semi standard non polar	33892256
Eupafolin 4'-glucoside,4TMS,isomer #30	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O	4151.6	Semi standard non polar	33892256
Eupafolin 4'-glucoside,4TMS,isomer #31	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(O)=C3)=CC(=O)C2=C1O	4189.3	Semi standard non polar	33892256
Eupafolin 4'-glucoside,4TMS,isomer #32	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O	4214.5	Semi standard non polar	33892256
Eupafolin 4'-glucoside,4TMS,isomer #33	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O	4206.3	Semi standard non polar	33892256
Eupafolin 4'-glucoside,4TMS,isomer #34	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O	4208.0	Semi standard non polar	33892256
Eupafolin 4'-glucoside,4TMS,isomer #35	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O	4193.3	Semi standard non polar	33892256
Eupafolin 4'-glucoside,4TMS,isomer #4	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C	4153.9	Semi standard non polar	33892256
Eupafolin 4'-glucoside,4TMS,isomer #5	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C	4186.4	Semi standard non polar	33892256
Eupafolin 4'-glucoside,4TMS,isomer #6	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C	4196.3	Semi standard non polar	33892256
Eupafolin 4'-glucoside,4TMS,isomer #7	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C	4184.9	Semi standard non polar	33892256
Eupafolin 4'-glucoside,4TMS,isomer #8	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C	4200.9	Semi standard non polar	33892256
Eupafolin 4'-glucoside,4TMS,isomer #9	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C	4168.7	Semi standard non polar	33892256
Eupafolin 4'-glucoside,5TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C	4138.6	Semi standard non polar	33892256
Eupafolin 4'-glucoside,5TMS,isomer #10	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C	4111.3	Semi standard non polar	33892256
Eupafolin 4'-glucoside,5TMS,isomer #11	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C	4131.0	Semi standard non polar	33892256
Eupafolin 4'-glucoside,5TMS,isomer #12	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C	4078.1	Semi standard non polar	33892256
Eupafolin 4'-glucoside,5TMS,isomer #13	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C	4101.8	Semi standard non polar	33892256
Eupafolin 4'-glucoside,5TMS,isomer #14	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C	4083.0	Semi standard non polar	33892256
Eupafolin 4'-glucoside,5TMS,isomer #15	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C	4061.3	Semi standard non polar	33892256
Eupafolin 4'-glucoside,5TMS,isomer #16	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O	4109.7	Semi standard non polar	33892256
Eupafolin 4'-glucoside,5TMS,isomer #17	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O	4137.6	Semi standard non polar	33892256
Eupafolin 4'-glucoside,5TMS,isomer #18	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O	4118.9	Semi standard non polar	33892256
Eupafolin 4'-glucoside,5TMS,isomer #19	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O	4105.9	Semi standard non polar	33892256
Eupafolin 4'-glucoside,5TMS,isomer #2	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C	4168.2	Semi standard non polar	33892256
Eupafolin 4'-glucoside,5TMS,isomer #20	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O	4123.6	Semi standard non polar	33892256
Eupafolin 4'-glucoside,5TMS,isomer #21	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O	4165.9	Semi standard non polar	33892256
Eupafolin 4'-glucoside,5TMS,isomer #3	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C	4111.0	Semi standard non polar	33892256
Eupafolin 4'-glucoside,5TMS,isomer #4	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C	4147.7	Semi standard non polar	33892256
Eupafolin 4'-glucoside,5TMS,isomer #5	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C	4109.5	Semi standard non polar	33892256
Eupafolin 4'-glucoside,5TMS,isomer #6	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C	4117.5	Semi standard non polar	33892256
Eupafolin 4'-glucoside,5TMS,isomer #7	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C	4136.5	Semi standard non polar	33892256
Eupafolin 4'-glucoside,5TMS,isomer #8	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C	4101.1	Semi standard non polar	33892256
Eupafolin 4'-glucoside,5TMS,isomer #9	COC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C	4129.7	Semi standard non polar	33892256
Eupafolin 4'-glucoside,1TBDMS,isomer #1	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C	4818.8	Semi standard non polar	33892256
Eupafolin 4'-glucoside,1TBDMS,isomer #2	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(O[Si](C)(C)C(C)(C)C)=C3)=CC(=O)C2=C1O	4800.4	Semi standard non polar	33892256
Eupafolin 4'-glucoside,1TBDMS,isomer #3	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C(O)=C3)=CC(=O)C2=C1O	4813.9	Semi standard non polar	33892256
Eupafolin 4'-glucoside,1TBDMS,isomer #4	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(O)=C3)=CC(=O)C2=C1O	4877.2	Semi standard non polar	33892256
Eupafolin 4'-glucoside,1TBDMS,isomer #5	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(O)=C3)=CC(=O)C2=C1O	4890.0	Semi standard non polar	33892256
Eupafolin 4'-glucoside,1TBDMS,isomer #6	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(O)=C3)=CC(=O)C2=C1O	4874.1	Semi standard non polar	33892256
Eupafolin 4'-glucoside,1TBDMS,isomer #7	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(O)=C3)=CC(=O)C2=C1O	4813.8	Semi standard non polar	33892256
Eupafolin 4'-glucoside,2TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C	4928.5	Semi standard non polar	33892256
Eupafolin 4'-glucoside,2TBDMS,isomer #10	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(O[Si](C)(C)C(C)(C)C)=C3)=CC(=O)C2=C1O	4901.6	Semi standard non polar	33892256
Eupafolin 4'-glucoside,2TBDMS,isomer #11	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=CC(=O)C2=C1O	4875.2	Semi standard non polar	33892256
Eupafolin 4'-glucoside,2TBDMS,isomer #12	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C(O)=C3)=CC(=O)C2=C1O	4894.5	Semi standard non polar	33892256
Eupafolin 4'-glucoside,2TBDMS,isomer #13	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(O)=C3)=CC(=O)C2=C1O	4923.0	Semi standard non polar	33892256
Eupafolin 4'-glucoside,2TBDMS,isomer #14	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(O)=C3)=CC(=O)C2=C1O	4946.7	Semi standard non polar	33892256
Eupafolin 4'-glucoside,2TBDMS,isomer #15	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(O)=C3)=CC(=O)C2=C1O	4915.1	Semi standard non polar	33892256
Eupafolin 4'-glucoside,2TBDMS,isomer #16	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(O)=C3)=CC(=O)C2=C1O	4923.3	Semi standard non polar	33892256
Eupafolin 4'-glucoside,2TBDMS,isomer #17	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C(O)=C3)=CC(=O)C2=C1O	4958.5	Semi standard non polar	33892256
Eupafolin 4'-glucoside,2TBDMS,isomer #18	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C(O)=C3)=CC(=O)C2=C1O	4967.4	Semi standard non polar	33892256
Eupafolin 4'-glucoside,2TBDMS,isomer #19	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(O)=C3)=CC(=O)C2=C1O	4936.3	Semi standard non polar	33892256
Eupafolin 4'-glucoside,2TBDMS,isomer #2	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C	4878.1	Semi standard non polar	33892256
Eupafolin 4'-glucoside,2TBDMS,isomer #20	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C(O)=C3)=CC(=O)C2=C1O	4989.5	Semi standard non polar	33892256
Eupafolin 4'-glucoside,2TBDMS,isomer #21	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(O)=C3)=CC(=O)C2=C1O	4910.0	Semi standard non polar	33892256
Eupafolin 4'-glucoside,2TBDMS,isomer #3	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C	4915.4	Semi standard non polar	33892256
Eupafolin 4'-glucoside,2TBDMS,isomer #4	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C	4927.8	Semi standard non polar	33892256
Eupafolin 4'-glucoside,2TBDMS,isomer #5	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C	4895.6	Semi standard non polar	33892256
Eupafolin 4'-glucoside,2TBDMS,isomer #6	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(O[Si](C)(C)C(C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C	4841.6	Semi standard non polar	33892256
Eupafolin 4'-glucoside,2TBDMS,isomer #7	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(O[Si](C)(C)C(C)(C)C)=C3)=CC(=O)C2=C1O	4863.2	Semi standard non polar	33892256
Eupafolin 4'-glucoside,2TBDMS,isomer #8	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C(O[Si](C)(C)C(C)(C)C)=C3)=CC(=O)C2=C1O	4861.0	Semi standard non polar	33892256
Eupafolin 4'-glucoside,2TBDMS,isomer #9	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(O[Si](C)(C)C(C)(C)C)=C3)=CC(=O)C2=C1O	4889.8	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C	5004.1	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TBDMS,isomer #10	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C	4972.3	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TBDMS,isomer #11	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C	4972.2	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TBDMS,isomer #12	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(O[Si](C)(C)C(C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C	4921.7	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TBDMS,isomer #13	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C	4985.7	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TBDMS,isomer #14	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(O[Si](C)(C)C(C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C	4918.1	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TBDMS,isomer #15	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C	4897.0	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TBDMS,isomer #16	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C(O[Si](C)(C)C(C)(C)C)=C3)=CC(=O)C2=C1O	4961.2	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TBDMS,isomer #17	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(O[Si](C)(C)C(C)(C)C)=C3)=CC(=O)C2=C1O	4969.6	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TBDMS,isomer #18	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(O[Si](C)(C)C(C)(C)C)=C3)=CC(=O)C2=C1O	4964.1	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TBDMS,isomer #19	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=CC(=O)C2=C1O	4949.3	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TBDMS,isomer #2	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C	5026.8	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TBDMS,isomer #20	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(O[Si](C)(C)C(C)(C)C)=C3)=CC(=O)C2=C1O	4954.2	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TBDMS,isomer #21	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(O[Si](C)(C)C(C)(C)C)=C3)=CC(=O)C2=C1O	4981.3	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TBDMS,isomer #22	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=CC(=O)C2=C1O	4949.2	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TBDMS,isomer #23	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C(O[Si](C)(C)C(C)(C)C)=C3)=CC(=O)C2=C1O	4955.2	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TBDMS,isomer #24	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=CC(=O)C2=C1O	4958.1	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TBDMS,isomer #25	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=CC(=O)C2=C1O	4973.0	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TBDMS,isomer #26	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(O)=C3)=CC(=O)C2=C1O	5001.0	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TBDMS,isomer #27	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(O)=C3)=CC(=O)C2=C1O	5033.4	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TBDMS,isomer #28	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(O)=C3)=CC(=O)C2=C1O	4993.3	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TBDMS,isomer #29	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(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)C4O)C(O)=C3)=CC(=O)C2=C1O	5031.0	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TBDMS,isomer #3	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C	5020.6	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TBDMS,isomer #30	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C(O)=C3)=CC(=O)C2=C1O	5028.2	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TBDMS,isomer #31	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C(O)=C3)=CC(=O)C2=C1O	5032.5	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TBDMS,isomer #32	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C(O)=C3)=CC(=O)C2=C1O	5003.9	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TBDMS,isomer #33	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C(O)=C3)=CC(=O)C2=C1O	5001.5	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TBDMS,isomer #34	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C(O)=C3)=CC(=O)C2=C1O	5027.3	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TBDMS,isomer #35	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C(O)=C3)=CC(=O)C2=C1O	5023.7	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TBDMS,isomer #4	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C	5000.2	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TBDMS,isomer #5	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(O[Si](C)(C)C(C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C	4979.5	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TBDMS,isomer #6	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C	4969.2	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TBDMS,isomer #7	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C	4991.7	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TBDMS,isomer #8	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C	4956.5	Semi standard non polar	33892256
Eupafolin 4'-glucoside,3TBDMS,isomer #9	COC1=C(O)C=C2OC(C3=CC=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C(O[Si](C)(C)C(C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C	4900.3	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 - Eupafolin 4'-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-08mi-9303700000-f70cde1bbaf25301f61a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eupafolin 4'-glucoside GC-MS (3 TMS) - 70eV, Positive	splash10-0059-2510019000-f1abb21ab940e4bbccee	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eupafolin 4'-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Eupafolin 4'-glucoside 10V, Positive-QTOF	splash10-02vi-0038900000-2fef1b2c1ec10629a0ec	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eupafolin 4'-glucoside 20V, Positive-QTOF	splash10-014i-0289100000-4b005ae4aeaf471afe3a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eupafolin 4'-glucoside 40V, Positive-QTOF	splash10-0aos-1695000000-7518e354f35b6a5d07a1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eupafolin 4'-glucoside 10V, Negative-QTOF	splash10-00or-1204900000-dfbdc647cd67f986896b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eupafolin 4'-glucoside 20V, Negative-QTOF	splash10-014i-1379400000-603591d9cc6c75c8ed28	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eupafolin 4'-glucoside 40V, Negative-QTOF	splash10-01bd-2192000000-9fbf8d5f31778e66c6ef	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eupafolin 4'-glucoside 10V, Positive-QTOF	splash10-004i-0000900000-09b9d71f10bec0f8414f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eupafolin 4'-glucoside 20V, Positive-QTOF	splash10-004i-0000900000-09b9d71f10bec0f8414f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eupafolin 4'-glucoside 40V, Positive-QTOF	splash10-003r-0941800000-a9a07e86c0b379aedcd6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eupafolin 4'-glucoside 10V, Negative-QTOF	splash10-004i-0000900000-2055daa3382fd02da593	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eupafolin 4'-glucoside 20V, Negative-QTOF	splash10-004i-0000900000-ed50fe21b91d5e47a3f2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eupafolin 4'-glucoside 40V, Negative-QTOF	splash10-0019-0509300000-079e89f6c060e191b2c6	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020275

KNApSAcK ID

C00013693

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74977888

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 Eupafolin 4'-glucoside (HMDB0040510)

MOL for HMDB0040510 (Eupafolin 4'-glucoside)

3D MOL for HMDB0040510 (Eupafolin 4'-glucoside)

3D SDF for HMDB0040510 (Eupafolin 4'-glucoside)

3D-SDF for HMDB0040510 (Eupafolin 4'-glucoside)

PDB for HMDB0040510 (Eupafolin 4'-glucoside)

3D PDB for HMDB0040510 (Eupafolin 4'-glucoside)

SMILES for HMDB0040510 (Eupafolin 4'-glucoside)

INCHI for HMDB0040510 (Eupafolin 4'-glucoside)

Structure for HMDB0040510 (Eupafolin 4'-glucoside)

3D Structure for HMDB0040510 (Eupafolin 4'-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra