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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:09:43 UTC

Update Date

2022-03-07 02:55:55 UTC

HMDB ID

HMDB0038816

Secondary Accession Numbers

HMDB38816

Metabolite Identification

Common Name

2''-O-Acetylisoorientin

Description

2''-O-Acetylisoorientin belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. 2''-O-Acetylisoorientin has been detected, but not quantified in, green vegetables and sorrels (Rumex acetosa). This could make 2''-O-acetylisoorientin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2''-O-Acetylisoorientin.

Structure

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

  Mrv0541 05061310402D          

 35 38  0  0  0  0            999 V2000
    1.4289    4.9500    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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    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   -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
   -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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   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    4.9500    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   -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
    5.0013    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
    3.5724    4.5375    0.0000 O   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
    0.0000    0.8250    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
  3  2  2  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  4  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11 10  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 14  5  2  0  0  0  0
 14  9  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17 12  1  0  0  0  0
 17 15  2  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22 18  1  0  0  0  0
 23 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24  7  1  0  0  0  0
 25  8  2  0  0  0  0
 26 10  1  0  0  0  0
 27 11  1  0  0  0  0
 28 12  2  0  0  0  0
 29 13  1  0  0  0  0
 30 19  1  0  0  0  0
 31 20  1  0  0  0  0
 32 21  1  0  0  0  0
 33  8  1  0  0  0  0
 33 23  1  0  0  0  0
 34 14  1  0  0  0  0
 34 15  1  0  0  0  0
 35 16  1  0  0  0  0
 35 22  1  0  0  0  0
M  END

HMDB0038816
     RDKit          3D
2''-O-Acetylisoorientin
 57 60  0  0  0  0  0  0  0  0999 V2000
   -5.7753    2.8470    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9357    1.7667    1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9560    1.5274    2.2846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1266    1.0247    0.2084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3681   -0.0197    0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2468   -0.4860    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8396   -0.3845    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1708   -1.5281    0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377   -2.5974    1.0749 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2347   -1.5061    0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9473   -0.3986    0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2513   -0.4144    0.4832 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0832    0.5359    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5252    0.3099    0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4443    0.7827   -0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7651    0.5567   -0.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2640   -0.0843    0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6268   -0.2572    0.7497 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3943   -0.5889    1.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8465   -1.2015    2.7118 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575   -0.3264    1.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5093    1.7082   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034    1.7922   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5960    2.8802   -0.7885 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932    0.7560   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0852    0.7280   -0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7617    1.8443   -0.5040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5080   -1.6286   -0.7336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5983   -1.4288   -1.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3502   -0.5408   -2.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4962   -0.4307   -3.5667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8633   -1.1644   -0.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5435   -0.0226   -1.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4727   -1.1938    0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8663   -2.4112    0.8676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3835    3.1479   -0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8831    3.6506    1.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8080    2.4458    0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3666    0.1511    1.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2790    0.3034   -0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0124   -3.4424    1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -2.3899    1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0763    1.2938   -1.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4713    0.9334   -1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0398   -0.7625    1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2814   -1.6072    3.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3737   -0.7085    2.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1055    2.5419   -0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638    2.6888   -0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7354   -2.4623   -2.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0952    0.5170   -2.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5660   -0.9331   -3.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9510    0.4574   -3.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5897   -2.0267   -0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5156   -0.1852   -0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2865   -0.9517    1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2797   -3.1075    0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 13 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
  6 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34  5  1  0
 26  7  1  0
 25 11  1  0
 21 14  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  6 40  1  0
  9 41  1  0
 10 42  1  0
 15 43  1  0
 16 44  1  0
 18 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 27 49  1  0
 29 50  1  0
 30 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
 35 57  1  0
M  END

  Mrv0541 05061310402D          

 35 38  0  0  0  0            999 V2000
    1.4289    4.9500    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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    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   -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
   -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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   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    4.9500    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   -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
    5.0013    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
    3.5724    4.5375    0.0000 O   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
    0.0000    0.8250    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
  3  2  2  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  4  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11 10  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 14  5  2  0  0  0  0
 14  9  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17 12  1  0  0  0  0
 17 15  2  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22 18  1  0  0  0  0
 23 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24  7  1  0  0  0  0
 25  8  2  0  0  0  0
 26 10  1  0  0  0  0
 27 11  1  0  0  0  0
 28 12  2  0  0  0  0
 29 13  1  0  0  0  0
 30 19  1  0  0  0  0
 31 20  1  0  0  0  0
 32 21  1  0  0  0  0
 33  8  1  0  0  0  0
 33 23  1  0  0  0  0
 34 14  1  0  0  0  0
 34 15  1  0  0  0  0
 35 16  1  0  0  0  0
 35 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038816

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1C(O)C(O)C(CO)OC1C1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H22O12/c1-8(25)33-23-21(32)19(30)16(7-24)35-22(23)18-13(29)6-15-17(20(18)31)12(28)5-14(34-15)9-2-3-10(26)11(27)4-9/h2-6,16,19,21-24,26-27,29-32H,7H2,1H3

> <INCHI_KEY>
LZCYTIIPENLJKB-UHFFFAOYSA-N

> <FORMULA>
C23H22O12

> <MOLECULAR_WEIGHT>
490.4136

> <EXACT_MASS>
490.111126168

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
47.51501370454541

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl acetate

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
0.08692831733333334

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.489442415780424

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.196316886802343

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979193255308952

> <JCHEM_POLAR_SURFACE_AREA>
203.43999999999997

> <JCHEM_REFRACTIVITY>
117.16459999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038816
     RDKit          3D
2''-O-Acetylisoorientin
 57 60  0  0  0  0  0  0  0  0999 V2000
   -5.7753    2.8470    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9357    1.7667    1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9560    1.5274    2.2846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1266    1.0247    0.2084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3681   -0.0197    0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2468   -0.4860    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8396   -0.3845    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1708   -1.5281    0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377   -2.5974    1.0749 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2347   -1.5061    0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9473   -0.3986    0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2513   -0.4144    0.4832 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0832    0.5359    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5252    0.3099    0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4443    0.7827   -0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7651    0.5567   -0.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2640   -0.0843    0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6268   -0.2572    0.7497 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3943   -0.5889    1.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8465   -1.2015    2.7118 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575   -0.3264    1.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5093    1.7082   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034    1.7922   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5960    2.8802   -0.7885 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932    0.7560   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0852    0.7280   -0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7617    1.8443   -0.5040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5080   -1.6286   -0.7336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5983   -1.4288   -1.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3502   -0.5408   -2.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4962   -0.4307   -3.5667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8633   -1.1644   -0.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5435   -0.0226   -1.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4727   -1.1938    0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8663   -2.4112    0.8676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3835    3.1479   -0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8831    3.6506    1.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8080    2.4458    0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3666    0.1511    1.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2790    0.3034   -0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0124   -3.4424    1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -2.3899    1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0763    1.2938   -1.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4713    0.9334   -1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0398   -0.7625    1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2814   -1.6072    3.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3737   -0.7085    2.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1055    2.5419   -0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638    2.6888   -0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7354   -2.4623   -2.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0952    0.5170   -2.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5660   -0.9331   -3.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9510    0.4574   -3.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5897   -2.0267   -0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5156   -0.1852   -0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2865   -0.9517    1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2797   -3.1075    0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 13 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
  6 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34  5  1  0
 26  7  1  0
 25 11  1  0
 21 14  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  6 40  1  0
  9 41  1  0
 10 42  1  0
 15 43  1  0
 16 44  1  0
 18 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 27 49  1  0
 29 50  1  0
 30 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
 35 57  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       2.667   9.240   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       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       9.336   6.930   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
HETATM   32  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    3    9                                                       
CONECT    3    2   10                                                       
CONECT    4    9   11                                                       
CONECT    5   12   14                                                       
CONECT    6   13   15                                                       
CONECT    7   16   24                                                       
CONECT    8    1   25   33                                                  
CONECT    9    2    4   14                                                  
CONECT   10    3   11   26                                                  
CONECT   11    4   10   27                                                  
CONECT   12    5   17   28                                                  
CONECT   13    6   18   29                                                  
CONECT   14    5    9   34                                                  
CONECT   15    6   17   34                                                  
CONECT   16    7   19   35                                                  
CONECT   17   12   15   20                                                  
CONECT   18   13   20   22                                                  
CONECT   19   16   21   30                                                  
CONECT   20   17   18   31                                                  
CONECT   21   19   23   32                                                  
CONECT   22   18   23   35                                                  
CONECT   23   21   22   33                                                  
CONECT   24    7                                                            
CONECT   25    8                                                            
CONECT   26   10                                                            
CONECT   27   11                                                            
CONECT   28   12                                                            
CONECT   29   13                                                            
CONECT   30   19                                                            
CONECT   31   20                                                            
CONECT   32   21                                                            
CONECT   33    8   23                                                       
CONECT   34   14   15                                                       
CONECT   35   16   22                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0038816
HETATM    1  C1  UNL     1      -5.775   2.847   0.479  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.936   1.767   1.080  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.956   1.527   2.285  1.00  0.00           O  
HETATM    4  O2  UNL     1      -4.127   1.025   0.208  1.00  0.00           O  
HETATM    5  C3  UNL     1      -3.368  -0.020   0.763  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.247  -0.486   0.039  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.840  -0.385   0.285  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.171  -1.528   0.722  1.00  0.00           C  
HETATM    9  O3  UNL     1      -0.838  -2.597   1.075  1.00  0.00           O  
HETATM   10  C7  UNL     1       1.235  -1.506   0.782  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.947  -0.399   0.422  1.00  0.00           C  
HETATM   12  O4  UNL     1       3.251  -0.414   0.483  1.00  0.00           O  
HETATM   13  C9  UNL     1       4.083   0.536   0.168  1.00  0.00           C  
HETATM   14  C10 UNL     1       5.525   0.310   0.328  1.00  0.00           C  
HETATM   15  C11 UNL     1       6.444   0.783  -0.631  1.00  0.00           C  
HETATM   16  C12 UNL     1       7.765   0.557  -0.412  1.00  0.00           C  
HETATM   17  C13 UNL     1       8.264  -0.084   0.650  1.00  0.00           C  
HETATM   18  O5  UNL     1       9.627  -0.257   0.750  1.00  0.00           O  
HETATM   19  C14 UNL     1       7.394  -0.589   1.669  1.00  0.00           C  
HETATM   20  O6  UNL     1       7.846  -1.201   2.712  1.00  0.00           O  
HETATM   21  C15 UNL     1       6.058  -0.326   1.383  1.00  0.00           C  
HETATM   22  C16 UNL     1       3.509   1.708  -0.290  1.00  0.00           C  
HETATM   23  C17 UNL     1       2.103   1.792  -0.370  1.00  0.00           C  
HETATM   24  O7  UNL     1       1.596   2.880  -0.788  1.00  0.00           O  
HETATM   25  C18 UNL     1       1.293   0.756  -0.017  1.00  0.00           C  
HETATM   26  C19 UNL     1      -0.085   0.728  -0.072  1.00  0.00           C  
HETATM   27  O8  UNL     1      -0.762   1.844  -0.504  1.00  0.00           O  
HETATM   28  O9  UNL     1      -2.508  -1.629  -0.734  1.00  0.00           O  
HETATM   29  C20 UNL     1      -3.598  -1.429  -1.583  1.00  0.00           C  
HETATM   30  C21 UNL     1      -3.350  -0.541  -2.752  1.00  0.00           C  
HETATM   31  O10 UNL     1      -4.496  -0.431  -3.567  1.00  0.00           O  
HETATM   32  C22 UNL     1      -4.863  -1.164  -0.813  1.00  0.00           C  
HETATM   33  O11 UNL     1      -5.544  -0.023  -1.143  1.00  0.00           O  
HETATM   34  C23 UNL     1      -4.473  -1.194   0.646  1.00  0.00           C  
HETATM   35  O12 UNL     1      -3.866  -2.411   0.868  1.00  0.00           O  
HETATM   36  H1  UNL     1      -5.383   3.148  -0.496  1.00  0.00           H  
HETATM   37  H2  UNL     1      -5.883   3.651   1.221  1.00  0.00           H  
HETATM   38  H3  UNL     1      -6.808   2.446   0.245  1.00  0.00           H  
HETATM   39  H4  UNL     1      -3.367   0.151   1.861  1.00  0.00           H  
HETATM   40  H5  UNL     1      -2.279   0.303  -0.926  1.00  0.00           H  
HETATM   41  H6  UNL     1      -1.012  -3.442   1.393  1.00  0.00           H  
HETATM   42  H7  UNL     1       1.728  -2.390   1.129  1.00  0.00           H  
HETATM   43  H8  UNL     1       6.076   1.294  -1.487  1.00  0.00           H  
HETATM   44  H9  UNL     1       8.471   0.933  -1.200  1.00  0.00           H  
HETATM   45  H10 UNL     1      10.040  -0.763   1.569  1.00  0.00           H  
HETATM   46  H11 UNL     1       8.281  -1.607   3.402  1.00  0.00           H  
HETATM   47  H12 UNL     1       5.374  -0.709   2.166  1.00  0.00           H  
HETATM   48  H13 UNL     1       4.106   2.542  -0.565  1.00  0.00           H  
HETATM   49  H14 UNL     1      -0.464   2.689  -0.789  1.00  0.00           H  
HETATM   50  H15 UNL     1      -3.735  -2.462  -2.045  1.00  0.00           H  
HETATM   51  H16 UNL     1      -3.095   0.517  -2.530  1.00  0.00           H  
HETATM   52  H17 UNL     1      -2.566  -0.933  -3.427  1.00  0.00           H  
HETATM   53  H18 UNL     1      -4.951   0.457  -3.402  1.00  0.00           H  
HETATM   54  H19 UNL     1      -5.590  -2.027  -0.919  1.00  0.00           H  
HETATM   55  H20 UNL     1      -6.516  -0.185  -0.936  1.00  0.00           H  
HETATM   56  H21 UNL     1      -5.287  -0.952   1.327  1.00  0.00           H  
HETATM   57  H22 UNL     1      -4.280  -3.108   0.288  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   34   39
CONECT    6    7   28   40
CONECT    7    8    8   26
CONECT    8    9   10
CONECT    9   41
CONECT   10   11   11   42
CONECT   11   12   25
CONECT   12   13
CONECT   13   14   22   22
CONECT   14   15   15   21
CONECT   15   16   43
CONECT   16   17   17   44
CONECT   17   18   19
CONECT   18   45
CONECT   19   20   21   21
CONECT   20   46
CONECT   21   47
CONECT   22   23   48
CONECT   23   24   24   25
CONECT   25   26   26
CONECT   26   27
CONECT   27   49
CONECT   28   29
CONECT   29   30   32   50
CONECT   30   31   51   52
CONECT   31   53
CONECT   32   33   34   54
CONECT   33   55
CONECT   34   35   56
CONECT   35   57
END

HMDB0038816
     RDKit          3D
2''-O-Acetylisoorientin
 57 60  0  0  0  0  0  0  0  0999 V2000
   -5.7753    2.8470    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9357    1.7667    1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9560    1.5274    2.2846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1266    1.0247    0.2084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3681   -0.0197    0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2468   -0.4860    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8396   -0.3845    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1708   -1.5281    0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377   -2.5974    1.0749 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2347   -1.5061    0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9473   -0.3986    0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2513   -0.4144    0.4832 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0832    0.5359    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5252    0.3099    0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4443    0.7827   -0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7651    0.5567   -0.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2640   -0.0843    0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6268   -0.2572    0.7497 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3943   -0.5889    1.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8465   -1.2015    2.7118 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575   -0.3264    1.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5093    1.7082   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034    1.7922   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5960    2.8802   -0.7885 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932    0.7560   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0852    0.7280   -0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7617    1.8443   -0.5040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5080   -1.6286   -0.7336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5983   -1.4288   -1.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3502   -0.5408   -2.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4962   -0.4307   -3.5667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8633   -1.1644   -0.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5435   -0.0226   -1.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4727   -1.1938    0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8663   -2.4112    0.8676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3835    3.1479   -0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8831    3.6506    1.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8080    2.4458    0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3666    0.1511    1.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2790    0.3034   -0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0124   -3.4424    1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -2.3899    1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0763    1.2938   -1.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4713    0.9334   -1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0398   -0.7625    1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2814   -1.6072    3.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3737   -0.7085    2.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1055    2.5419   -0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638    2.6888   -0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7354   -2.4623   -2.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0952    0.5170   -2.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5660   -0.9331   -3.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9510    0.4574   -3.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5897   -2.0267   -0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5156   -0.1852   -0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2865   -0.9517    1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2797   -3.1075    0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 13 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
  6 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34  5  1  0
 26  7  1  0
 25 11  1  0
 21 14  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  6 40  1  0
  9 41  1  0
 10 42  1  0
 15 43  1  0
 16 44  1  0
 18 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 27 49  1  0
 29 50  1  0
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 30 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
 35 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Isoorientin 2''-acetate	HMDB
2-[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl acetic acid	Generator

Chemical Formula

C₂₃H₂₂O₁₂

Average Molecular Weight

490.4136

Monoisotopic Molecular Weight

490.111126168

IUPAC Name

2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl acetate

Traditional Name

2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl acetate

CAS Registry Number

131508-00-4

SMILES

CC(=O)OC1C(O)C(O)C(CO)OC1C1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O

InChI Identifier

InChI=1S/C23H22O12/c1-8(25)33-23-21(32)19(30)16(7-24)35-22(23)18-13(29)6-15-17(20(18)31)12(28)5-14(34-15)9-2-3-10(26)11(27)4-9/h2-6,16,19,21-24,26-27,29-32H,7H2,1H3

InChI Key

LZCYTIIPENLJKB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-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 C-glycosides

Alternative Parents

Substituents

Flavonoid c-glycoside
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Flavone
Phenolic glycoside
Hexose monosaccharide
Glycosyl compound
Chromone
C-glycosyl compound
Benzopyran
1-benzopyran
Catechol
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Oxane
Benzenoid
Monosaccharide
Monocyclic benzene moiety
Pyran
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Primary alcohol
Organic oxide
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxygen 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: HMDB0038816)
Cytoplasm (HMDB: HMDB0038816)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038816)

Source

Exogenous

Exogenous (HMDB: HMDB0038816)

Food

Food (HMDB: HMDB0038816)

Herb and spice

Herb

Sorrel (FooDB: FOOD00164)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0038816)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038816)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	209 - 210 °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	1.15 g/L	ALOGPS
logP	1.2	ALOGPS
logP	0.087	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	6.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	203.44 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	117.16 m³·mol⁻¹	ChemAxon
Polarizability	47.52 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	199.393	30932474
DeepCCS	[M-H]-	196.998	30932474
DeepCCS	[M-2H]-	229.88	30932474
DeepCCS	[M+Na]+	205.386	30932474
AllCCS	[M+H]+	214.7	32859911
AllCCS	[M+H-H2O]+	212.5	32859911
AllCCS	[M+NH4]+	216.8	32859911
AllCCS	[M+Na]+	217.4	32859911
AllCCS	[M-H]-	213.8	32859911
AllCCS	[M+Na-2H]-	215.0	32859911
AllCCS	[M+HCOO]-	216.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2''-O-Acetylisoorientin	CC(=O)OC1C(O)C(O)C(CO)OC1C1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O	5793.9	Standard polar	33892256
2''-O-Acetylisoorientin	CC(=O)OC1C(O)C(O)C(CO)OC1C1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O	4114.3	Standard non polar	33892256
2''-O-Acetylisoorientin	CC(=O)OC1C(O)C(O)C(CO)OC1C1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O	4708.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2''-O-Acetylisoorientin,1TMS,isomer #1	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O)OC(CO)C(O)C1O[Si](C)(C)C	4539.7	Semi standard non polar	33892256
2''-O-Acetylisoorientin,1TMS,isomer #2	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O)OC(CO)C(O[Si](C)(C)C)C1O	4516.3	Semi standard non polar	33892256
2''-O-Acetylisoorientin,1TMS,isomer #3	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O)OC(CO[Si](C)(C)C)C(O)C1O	4495.8	Semi standard non polar	33892256
2''-O-Acetylisoorientin,1TMS,isomer #4	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C)OC(CO)C(O)C1O	4461.0	Semi standard non polar	33892256
2''-O-Acetylisoorientin,1TMS,isomer #5	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O)OC(CO)C(O)C1O	4510.9	Semi standard non polar	33892256
2''-O-Acetylisoorientin,1TMS,isomer #6	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=CC(=O)C3=C2O)OC(CO)C(O)C1O	4533.0	Semi standard non polar	33892256
2''-O-Acetylisoorientin,1TMS,isomer #7	CC(=O)OC1C(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O)OC(CO)C(O)C1O	4527.1	Semi standard non polar	33892256
2''-O-Acetylisoorientin,2TMS,isomer #1	CC(=O)OC1C(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O)OC(CO)C(O)C1O[Si](C)(C)C	4421.7	Semi standard non polar	33892256
2''-O-Acetylisoorientin,2TMS,isomer #10	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C1O	4353.9	Semi standard non polar	33892256
2''-O-Acetylisoorientin,2TMS,isomer #11	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4401.6	Semi standard non polar	33892256
2''-O-Acetylisoorientin,2TMS,isomer #12	CC(=O)OC1C(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O)OC(CO[Si](C)(C)C)C(O)C1O	4392.8	Semi standard non polar	33892256
2''-O-Acetylisoorientin,2TMS,isomer #13	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=CC(=O)C3=C2O)OC(CO[Si](C)(C)C)C(O)C1O	4379.2	Semi standard non polar	33892256
2''-O-Acetylisoorientin,2TMS,isomer #14	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O)OC(CO[Si](C)(C)C)C(O)C1O	4356.2	Semi standard non polar	33892256
2''-O-Acetylisoorientin,2TMS,isomer #15	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	4342.4	Semi standard non polar	33892256
2''-O-Acetylisoorientin,2TMS,isomer #16	CC(=O)OC1C(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C)OC(CO)C(O)C1O	4402.4	Semi standard non polar	33892256
2''-O-Acetylisoorientin,2TMS,isomer #17	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C)OC(CO)C(O)C1O	4360.8	Semi standard non polar	33892256
2''-O-Acetylisoorientin,2TMS,isomer #18	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O[Si](C)(C)C)OC(CO)C(O)C1O	4332.7	Semi standard non polar	33892256
2''-O-Acetylisoorientin,2TMS,isomer #19	CC(=O)OC1C(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O)OC(CO)C(O)C1O	4377.9	Semi standard non polar	33892256
2''-O-Acetylisoorientin,2TMS,isomer #2	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=CC(=O)C3=C2O)OC(CO)C(O)C1O[Si](C)(C)C	4417.8	Semi standard non polar	33892256
2''-O-Acetylisoorientin,2TMS,isomer #20	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O)OC(CO)C(O)C1O	4399.9	Semi standard non polar	33892256
2''-O-Acetylisoorientin,2TMS,isomer #21	CC(=O)OC1C(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=CC(=O)C3=C2O)OC(CO)C(O)C1O	4400.6	Semi standard non polar	33892256
2''-O-Acetylisoorientin,2TMS,isomer #3	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O)OC(CO)C(O)C1O[Si](C)(C)C	4392.8	Semi standard non polar	33892256
2''-O-Acetylisoorientin,2TMS,isomer #4	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C	4361.9	Semi standard non polar	33892256
2''-O-Acetylisoorientin,2TMS,isomer #5	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4410.8	Semi standard non polar	33892256
2''-O-Acetylisoorientin,2TMS,isomer #6	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O)OC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4456.0	Semi standard non polar	33892256
2''-O-Acetylisoorientin,2TMS,isomer #7	CC(=O)OC1C(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O)OC(CO)C(O[Si](C)(C)C)C1O	4404.2	Semi standard non polar	33892256
2''-O-Acetylisoorientin,2TMS,isomer #8	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=CC(=O)C3=C2O)OC(CO)C(O[Si](C)(C)C)C1O	4391.9	Semi standard non polar	33892256
2''-O-Acetylisoorientin,2TMS,isomer #9	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O)OC(CO)C(O[Si](C)(C)C)C1O	4364.1	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TMS,isomer #1	CC(=O)OC1C(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=CC(=O)C3=C2O)OC(CO)C(O)C1O[Si](C)(C)C	4249.5	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TMS,isomer #10	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O[Si](C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C	4167.6	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TMS,isomer #11	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4241.3	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TMS,isomer #12	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O)OC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4264.9	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TMS,isomer #13	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4235.4	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TMS,isomer #14	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4264.7	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TMS,isomer #15	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4338.0	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TMS,isomer #16	CC(=O)OC1C(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=CC(=O)C3=C2O)OC(CO)C(O[Si](C)(C)C)C1O	4228.6	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TMS,isomer #17	CC(=O)OC1C(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O)OC(CO)C(O[Si](C)(C)C)C1O	4201.2	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TMS,isomer #18	CC(=O)OC1C(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C1O	4257.6	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TMS,isomer #19	CC(=O)OC1C(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4293.0	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TMS,isomer #2	CC(=O)OC1C(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O)OC(CO)C(O)C1O[Si](C)(C)C	4224.4	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TMS,isomer #20	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O)OC(CO)C(O[Si](C)(C)C)C1O	4260.2	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TMS,isomer #21	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C1O	4174.2	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TMS,isomer #22	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=CC(=O)C3=C2O)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4257.9	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TMS,isomer #23	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C1O	4147.3	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TMS,isomer #24	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4234.9	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TMS,isomer #25	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4243.9	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TMS,isomer #26	CC(=O)OC1C(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=CC(=O)C3=C2O)OC(CO[Si](C)(C)C)C(O)C1O	4230.8	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TMS,isomer #27	CC(=O)OC1C(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O)OC(CO[Si](C)(C)C)C(O)C1O	4212.3	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TMS,isomer #28	CC(=O)OC1C(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	4266.8	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TMS,isomer #29	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O)OC(CO[Si](C)(C)C)C(O)C1O	4259.7	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TMS,isomer #3	CC(=O)OC1C(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C	4266.7	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TMS,isomer #30	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	4183.3	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TMS,isomer #31	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	4163.5	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TMS,isomer #32	CC(=O)OC1C(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C)OC(CO)C(O)C1O	4268.6	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TMS,isomer #33	CC(=O)OC1C(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O[Si](C)(C)C)OC(CO)C(O)C1O	4246.1	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TMS,isomer #34	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O[Si](C)(C)C)OC(CO)C(O)C1O	4222.8	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TMS,isomer #35	CC(=O)OC1C(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O)OC(CO)C(O)C1O	4269.7	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TMS,isomer #4	CC(=O)OC1C(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4288.3	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TMS,isomer #5	CC(=O)OC1C(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O)OC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4315.9	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TMS,isomer #6	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O)OC(CO)C(O)C1O[Si](C)(C)C	4276.1	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TMS,isomer #7	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C	4193.4	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TMS,isomer #8	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=CC(=O)C3=C2O)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4262.6	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TMS,isomer #9	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=CC(=O)C3=C2O)OC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4290.0	Semi standard non polar	33892256
2''-O-Acetylisoorientin,4TMS,isomer #1	CC(=O)OC1C(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O)OC(CO)C(O)C1O[Si](C)(C)C	4189.1	Semi standard non polar	33892256
2''-O-Acetylisoorientin,4TMS,isomer #10	CC(=O)OC1C(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4248.4	Semi standard non polar	33892256
2''-O-Acetylisoorientin,4TMS,isomer #11	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O[Si](C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C	4128.5	Semi standard non polar	33892256
2''-O-Acetylisoorientin,4TMS,isomer #12	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4189.7	Semi standard non polar	33892256
2''-O-Acetylisoorientin,4TMS,isomer #13	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O)OC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4213.6	Semi standard non polar	33892256
2''-O-Acetylisoorientin,4TMS,isomer #14	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4105.3	Semi standard non polar	33892256
2''-O-Acetylisoorientin,4TMS,isomer #15	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4116.1	Semi standard non polar	33892256
2''-O-Acetylisoorientin,4TMS,isomer #16	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=CC(=O)C3=C2O)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4207.8	Semi standard non polar	33892256
2''-O-Acetylisoorientin,4TMS,isomer #17	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4087.8	Semi standard non polar	33892256
2''-O-Acetylisoorientin,4TMS,isomer #18	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4095.1	Semi standard non polar	33892256
2''-O-Acetylisoorientin,4TMS,isomer #19	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4189.4	Semi standard non polar	33892256
2''-O-Acetylisoorientin,4TMS,isomer #2	CC(=O)OC1C(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C	4181.0	Semi standard non polar	33892256
2''-O-Acetylisoorientin,4TMS,isomer #20	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4200.1	Semi standard non polar	33892256
2''-O-Acetylisoorientin,4TMS,isomer #21	CC(=O)OC1C(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O)OC(CO)C(O[Si](C)(C)C)C1O	4180.0	Semi standard non polar	33892256
2''-O-Acetylisoorientin,4TMS,isomer #22	CC(=O)OC1C(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C1O	4156.7	Semi standard non polar	33892256
2''-O-Acetylisoorientin,4TMS,isomer #23	CC(=O)OC1C(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=CC(=O)C3=C2O)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4175.6	Semi standard non polar	33892256
2''-O-Acetylisoorientin,4TMS,isomer #24	CC(=O)OC1C(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C1O	4132.7	Semi standard non polar	33892256
2''-O-Acetylisoorientin,4TMS,isomer #25	CC(=O)OC1C(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4153.0	Semi standard non polar	33892256
2''-O-Acetylisoorientin,4TMS,isomer #26	CC(=O)OC1C(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4178.3	Semi standard non polar	33892256
2''-O-Acetylisoorientin,4TMS,isomer #27	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C1O	4119.1	Semi standard non polar	33892256
2''-O-Acetylisoorientin,4TMS,isomer #28	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4199.6	Semi standard non polar	33892256
2''-O-Acetylisoorientin,4TMS,isomer #29	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4110.1	Semi standard non polar	33892256
2''-O-Acetylisoorientin,4TMS,isomer #3	CC(=O)OC1C(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=CC(=O)C3=C2O)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4172.8	Semi standard non polar	33892256
2''-O-Acetylisoorientin,4TMS,isomer #30	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4091.0	Semi standard non polar	33892256
2''-O-Acetylisoorientin,4TMS,isomer #31	CC(=O)OC1C(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O)OC(CO[Si](C)(C)C)C(O)C1O	4170.0	Semi standard non polar	33892256
2''-O-Acetylisoorientin,4TMS,isomer #32	CC(=O)OC1C(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	4142.0	Semi standard non polar	33892256
2''-O-Acetylisoorientin,4TMS,isomer #33	CC(=O)OC1C(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	4126.7	Semi standard non polar	33892256
2''-O-Acetylisoorientin,4TMS,isomer #34	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	4109.2	Semi standard non polar	33892256
2''-O-Acetylisoorientin,4TMS,isomer #35	CC(=O)OC1C(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O[Si](C)(C)C)OC(CO)C(O)C1O	4196.9	Semi standard non polar	33892256
2''-O-Acetylisoorientin,4TMS,isomer #4	CC(=O)OC1C(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=CC(=O)C3=C2O)OC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4179.1	Semi standard non polar	33892256
2''-O-Acetylisoorientin,4TMS,isomer #5	CC(=O)OC1C(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O[Si](C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C	4154.0	Semi standard non polar	33892256
2''-O-Acetylisoorientin,4TMS,isomer #6	CC(=O)OC1C(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4150.1	Semi standard non polar	33892256
2''-O-Acetylisoorientin,4TMS,isomer #7	CC(=O)OC1C(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O)OC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4158.0	Semi standard non polar	33892256
2''-O-Acetylisoorientin,4TMS,isomer #8	CC(=O)OC1C(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4156.8	Semi standard non polar	33892256
2''-O-Acetylisoorientin,4TMS,isomer #9	CC(=O)OC1C(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4174.4	Semi standard non polar	33892256
2''-O-Acetylisoorientin,5TMS,isomer #1	CC(=O)OC1C(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O[Si](C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C	4123.0	Semi standard non polar	33892256
2''-O-Acetylisoorientin,5TMS,isomer #10	CC(=O)OC1C(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4111.8	Semi standard non polar	33892256
2''-O-Acetylisoorientin,5TMS,isomer #11	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4069.6	Semi standard non polar	33892256
2''-O-Acetylisoorientin,5TMS,isomer #12	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4104.7	Semi standard non polar	33892256
2''-O-Acetylisoorientin,5TMS,isomer #13	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4183.0	Semi standard non polar	33892256
2''-O-Acetylisoorientin,5TMS,isomer #14	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4089.7	Semi standard non polar	33892256
2''-O-Acetylisoorientin,5TMS,isomer #15	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4074.4	Semi standard non polar	33892256
2''-O-Acetylisoorientin,5TMS,isomer #16	CC(=O)OC1C(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C1O	4122.1	Semi standard non polar	33892256
2''-O-Acetylisoorientin,5TMS,isomer #17	CC(=O)OC1C(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4144.3	Semi standard non polar	33892256
2''-O-Acetylisoorientin,5TMS,isomer #18	CC(=O)OC1C(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4116.9	Semi standard non polar	33892256
2''-O-Acetylisoorientin,5TMS,isomer #19	CC(=O)OC1C(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4099.7	Semi standard non polar	33892256
2''-O-Acetylisoorientin,5TMS,isomer #2	CC(=O)OC1C(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4135.6	Semi standard non polar	33892256
2''-O-Acetylisoorientin,5TMS,isomer #20	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4087.9	Semi standard non polar	33892256
2''-O-Acetylisoorientin,5TMS,isomer #21	CC(=O)OC1C(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O	4104.0	Semi standard non polar	33892256
2''-O-Acetylisoorientin,5TMS,isomer #3	CC(=O)OC1C(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O)OC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4156.1	Semi standard non polar	33892256
2''-O-Acetylisoorientin,5TMS,isomer #4	CC(=O)OC1C(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4106.0	Semi standard non polar	33892256
2''-O-Acetylisoorientin,5TMS,isomer #5	CC(=O)OC1C(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4094.5	Semi standard non polar	33892256
2''-O-Acetylisoorientin,5TMS,isomer #6	CC(=O)OC1C(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O[Si](C)(C)C)C(O)=C4)=CC(=O)C3=C2O)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4151.1	Semi standard non polar	33892256
2''-O-Acetylisoorientin,5TMS,isomer #7	CC(=O)OC1C(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4089.0	Semi standard non polar	33892256
2''-O-Acetylisoorientin,5TMS,isomer #8	CC(=O)OC1C(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4078.2	Semi standard non polar	33892256
2''-O-Acetylisoorientin,5TMS,isomer #9	CC(=O)OC1C(C2=C(O[Si](C)(C)C)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C)=C4)=CC(=O)C3=C2O)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4133.7	Semi standard non polar	33892256
2''-O-Acetylisoorientin,1TBDMS,isomer #1	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4804.6	Semi standard non polar	33892256
2''-O-Acetylisoorientin,1TBDMS,isomer #2	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O	4782.4	Semi standard non polar	33892256
2''-O-Acetylisoorientin,1TBDMS,isomer #3	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O	4734.7	Semi standard non polar	33892256
2''-O-Acetylisoorientin,1TBDMS,isomer #4	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C1O	4727.2	Semi standard non polar	33892256
2''-O-Acetylisoorientin,1TBDMS,isomer #5	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(=O)C3=C2O)OC(CO)C(O)C1O	4740.8	Semi standard non polar	33892256
2''-O-Acetylisoorientin,1TBDMS,isomer #6	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)=CC(=O)C3=C2O)OC(CO)C(O)C1O	4773.2	Semi standard non polar	33892256
2''-O-Acetylisoorientin,1TBDMS,isomer #7	CC(=O)OC1C(C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O)OC(CO)C(O)C1O	4762.0	Semi standard non polar	33892256
2''-O-Acetylisoorientin,2TBDMS,isomer #1	CC(=O)OC1C(C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4853.6	Semi standard non polar	33892256
2''-O-Acetylisoorientin,2TBDMS,isomer #10	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C(C)(C)C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O	4802.6	Semi standard non polar	33892256
2''-O-Acetylisoorientin,2TBDMS,isomer #11	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4848.8	Semi standard non polar	33892256
2''-O-Acetylisoorientin,2TBDMS,isomer #12	CC(=O)OC1C(C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O	4844.9	Semi standard non polar	33892256
2''-O-Acetylisoorientin,2TBDMS,isomer #13	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)=CC(=O)C3=C2O)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O	4845.3	Semi standard non polar	33892256
2''-O-Acetylisoorientin,2TBDMS,isomer #14	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(=O)C3=C2O)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O	4810.4	Semi standard non polar	33892256
2''-O-Acetylisoorientin,2TBDMS,isomer #15	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O	4801.4	Semi standard non polar	33892256
2''-O-Acetylisoorientin,2TBDMS,isomer #16	CC(=O)OC1C(C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C1O	4860.1	Semi standard non polar	33892256
2''-O-Acetylisoorientin,2TBDMS,isomer #17	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C1O	4840.2	Semi standard non polar	33892256
2''-O-Acetylisoorientin,2TBDMS,isomer #18	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(=O)C3=C2O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C1O	4801.0	Semi standard non polar	33892256
2''-O-Acetylisoorientin,2TBDMS,isomer #19	CC(=O)OC1C(C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(=O)C3=C2O)OC(CO)C(O)C1O	4840.1	Semi standard non polar	33892256
2''-O-Acetylisoorientin,2TBDMS,isomer #2	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)=CC(=O)C3=C2O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4867.8	Semi standard non polar	33892256
2''-O-Acetylisoorientin,2TBDMS,isomer #20	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(=O)C3=C2O)OC(CO)C(O)C1O	4848.3	Semi standard non polar	33892256
2''-O-Acetylisoorientin,2TBDMS,isomer #21	CC(=O)OC1C(C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)=CC(=O)C3=C2O)OC(CO)C(O)C1O	4877.0	Semi standard non polar	33892256
2''-O-Acetylisoorientin,2TBDMS,isomer #3	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(=O)C3=C2O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4828.3	Semi standard non polar	33892256
2''-O-Acetylisoorientin,2TBDMS,isomer #4	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4817.9	Semi standard non polar	33892256
2''-O-Acetylisoorientin,2TBDMS,isomer #5	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4864.9	Semi standard non polar	33892256
2''-O-Acetylisoorientin,2TBDMS,isomer #6	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4882.3	Semi standard non polar	33892256
2''-O-Acetylisoorientin,2TBDMS,isomer #7	CC(=O)OC1C(C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O	4839.4	Semi standard non polar	33892256
2''-O-Acetylisoorientin,2TBDMS,isomer #8	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)=CC(=O)C3=C2O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O	4844.9	Semi standard non polar	33892256
2''-O-Acetylisoorientin,2TBDMS,isomer #9	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(=O)C3=C2O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O	4805.4	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TBDMS,isomer #1	CC(=O)OC1C(C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)=CC(=O)C3=C2O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4975.8	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TBDMS,isomer #10	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(=O)C3=C2O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4881.0	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TBDMS,isomer #11	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(=O)C3=C2O)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4910.6	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TBDMS,isomer #12	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(=O)C3=C2O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4907.8	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TBDMS,isomer #13	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4881.3	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TBDMS,isomer #14	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C(C)(C)C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4882.8	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TBDMS,isomer #15	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4950.0	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TBDMS,isomer #16	CC(=O)OC1C(C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)=CC(=O)C3=C2O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O	4950.1	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TBDMS,isomer #17	CC(=O)OC1C(C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(=O)C3=C2O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O	4906.4	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TBDMS,isomer #18	CC(=O)OC1C(C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C(C)(C)C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O	4915.4	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TBDMS,isomer #19	CC(=O)OC1C(C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4939.8	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TBDMS,isomer #2	CC(=O)OC1C(C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(=O)C3=C2O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4933.2	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TBDMS,isomer #20	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(=O)C3=C2O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O	4915.9	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TBDMS,isomer #21	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C(C)(C)C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O	4898.7	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TBDMS,isomer #22	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)=CC(=O)C3=C2O)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4927.8	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TBDMS,isomer #23	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(=O)C3=C2O[Si](C)(C)C(C)(C)C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O	4852.1	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TBDMS,isomer #24	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(=O)C3=C2O)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4893.6	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TBDMS,isomer #25	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4876.4	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TBDMS,isomer #26	CC(=O)OC1C(C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)=CC(=O)C3=C2O)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O	4954.6	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TBDMS,isomer #27	CC(=O)OC1C(C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(=O)C3=C2O)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O	4912.1	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TBDMS,isomer #28	CC(=O)OC1C(C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O	4910.2	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TBDMS,isomer #29	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(=O)C3=C2O)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O	4930.5	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TBDMS,isomer #3	CC(=O)OC1C(C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4936.2	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TBDMS,isomer #30	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O	4886.8	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TBDMS,isomer #31	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(=O)C3=C2O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O	4841.0	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TBDMS,isomer #32	CC(=O)OC1C(C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C1O	5017.8	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TBDMS,isomer #33	CC(=O)OC1C(C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(=O)C3=C2O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C1O	4974.7	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TBDMS,isomer #34	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(=O)C3=C2O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C1O	4919.8	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TBDMS,isomer #35	CC(=O)OC1C(C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(=O)C3=C2O)OC(CO)C(O)C1O	4976.8	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TBDMS,isomer #4	CC(=O)OC1C(C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4947.0	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TBDMS,isomer #5	CC(=O)OC1C(C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4943.1	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TBDMS,isomer #6	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(=O)C3=C2O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4941.0	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TBDMS,isomer #7	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)=CC(=O)C3=C2O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4927.3	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TBDMS,isomer #8	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)=CC(=O)C3=C2O)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4946.7	Semi standard non polar	33892256
2''-O-Acetylisoorientin,3TBDMS,isomer #9	CC(=O)OC1C(C2=C(O)C=C3OC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)=CC(=O)C3=C2O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4943.8	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 - 2''-O-Acetylisoorientin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ac9-4119500000-96c8d8aae5d8d93624c9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-Acetylisoorientin GC-MS (2 TMS) - 70eV, Positive	splash10-0100-9103755000-b29861cfd6778029fe0b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-Acetylisoorientin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-Acetylisoorientin 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 - 2''-O-Acetylisoorientin 10V, Positive-QTOF	splash10-006x-0000900000-195742b210b60b6bdf73	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-O-Acetylisoorientin 20V, Positive-QTOF	splash10-05gm-2110900000-4d09314d76567f15e5e6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-O-Acetylisoorientin 40V, Positive-QTOF	splash10-03dj-3579400000-ceeffd04fce0f17f2bb9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-O-Acetylisoorientin 10V, Negative-QTOF	splash10-000i-2001900000-e88136c78129abeb4199	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-O-Acetylisoorientin 20V, Negative-QTOF	splash10-0a4i-9113400000-6f47bcdcadf8a8303a12	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-O-Acetylisoorientin 40V, Negative-QTOF	splash10-0a4i-9101000000-f788ef8ed4cc2ec0d5fb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-O-Acetylisoorientin 10V, Positive-QTOF	splash10-0006-0000900000-aedf4f8aa0acdf6cb052	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-O-Acetylisoorientin 20V, Positive-QTOF	splash10-0006-0000900000-aedf4f8aa0acdf6cb052	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-O-Acetylisoorientin 40V, Positive-QTOF	splash10-0a4l-0408900000-2ea520335b7c179a2abd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-O-Acetylisoorientin 10V, Negative-QTOF	splash10-000i-0000900000-132149c151db2d7b5131	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-O-Acetylisoorientin 20V, Negative-QTOF	splash10-000i-0000900000-cf12feafd025ce9aec91	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-O-Acetylisoorientin 40V, Negative-QTOF	splash10-056r-0927500000-c901d08a336803a66fa1	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

FDB018242

KNApSAcK ID

C00006143

Chemspider ID

35014677

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14681458

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 2''-O-Acetylisoorientin (HMDB0038816)

MOL for HMDB0038816 (2''-O-Acetylisoorientin)

3D MOL for HMDB0038816 (2''-O-Acetylisoorientin)

3D SDF for HMDB0038816 (2''-O-Acetylisoorientin)

3D-SDF for HMDB0038816 (2''-O-Acetylisoorientin)

PDB for HMDB0038816 (2''-O-Acetylisoorientin)

3D PDB for HMDB0038816 (2''-O-Acetylisoorientin)

SMILES for HMDB0038816 (2''-O-Acetylisoorientin)

INCHI for HMDB0038816 (2''-O-Acetylisoorientin)

Structure for HMDB0038816 (2''-O-Acetylisoorientin)

3D Structure for HMDB0038816 (2''-O-Acetylisoorientin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra