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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:27:59 UTC

Update Date

2022-03-07 02:56:24 UTC

HMDB ID

HMDB0039923

Secondary Accession Numbers

HMDB39923

Metabolite Identification

Common Name

4''-O-Acetylmyricitrin

Description

4''-O-Acetylmyricitrin belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. 4''-O-Acetylmyricitrin has been detected, but not quantified in, fruits. This could make 4''-O-acetylmyricitrin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4''-O-Acetylmyricitrin.

Structure

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


  Mrv0541 05061311302D          

 36 39  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    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
    2.8579   -4.1250    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
    2.1434   -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
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
    1.4289    0.0000    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
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 12  3  1  0  0  0  0
 13  4  2  0  0  0  0
 14  6  2  0  0  0  0
 15 11  2  0  0  0  0
 15 14  1  0  0  0  0
 16 12  2  0  0  0  0
 16 13  1  0  0  0  0
 17 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20  7  1  0  0  0  0
 20 18  1  0  0  0  0
 21  9  1  0  0  0  0
 22 17  1  0  0  0  0
 22 21  2  0  0  0  0
 23 19  1  0  0  0  0
 24  8  2  0  0  0  0
 25 10  1  0  0  0  0
 26 11  1  0  0  0  0
 27 12  1  0  0  0  0
 28 13  1  0  0  0  0
 29 16  1  0  0  0  0
 30 17  2  0  0  0  0
 31 18  1  0  0  0  0
 32 19  1  0  0  0  0
 33  7  1  0  0  0  0
 33 23  1  0  0  0  0
 34  8  1  0  0  0  0
 34 20  1  0  0  0  0
 35 14  1  0  0  0  0
 35 21  1  0  0  0  0
 36 22  1  0  0  0  0
 36 23  1  0  0  0  0
M  END

HMDB0039923
     RDKit          3D
4''-O-Acetylmyricitrin
 58 61  0  0  0  0  0  0  0  0999 V2000
    7.1016   -1.6130   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369   -1.0377    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6172    0.1780    0.3992 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6067   -1.7975   -0.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3503   -1.2116   -0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5450   -1.2350   -1.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923   -0.7977   -2.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5187   -0.3515   -1.2457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6715   -0.6126   -0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6341   -0.6787   -0.7507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    0.4478   -0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3936    0.7499    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6911   -0.0747    1.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4429    0.4418    2.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8181   -0.2659    3.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5643    0.2640    4.5238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4446   -1.5894    3.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7859   -2.3804    4.6830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7012   -2.1492    2.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3136   -3.4799    2.6629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3299   -1.3869    1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0864    1.8804    0.0463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9298    2.7227   -0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6939    3.8940   -1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5178    4.7777   -2.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2718    5.9489   -2.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5734    4.4802   -3.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016    3.3345   -2.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8544    3.0145   -3.8987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9937    2.4608   -1.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2478    1.3126   -1.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3858    1.0375   -2.6852 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0242   -1.7794    0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213   -2.9682   -0.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4955   -1.9526    0.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -3.2930    0.8710 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4301   -1.6671   -1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1407   -2.6330    0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8377   -0.9769    0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.1680    0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1586   -2.2319   -1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -1.0945   -3.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3527   -1.3551   -2.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782    0.2929   -2.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6934    0.3254    0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7435    1.4912    2.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8378    1.2531    4.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3235   -2.0473    5.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655   -3.8961    1.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7757   -1.9007    0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4312    4.1044   -0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9512    6.1335   -1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390    5.1653   -3.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6089    3.5471   -4.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5150   -1.8032    1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942   -3.7630    0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7885   -1.5685    1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6707   -3.4980    1.3911 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 12 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  2  0
  9 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35  5  1  0
 31 11  1  0
 21 13  1  0
 30 23  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  7 44  1  0
  9 45  1  0
 14 46  1  0
 16 47  1  0
 18 48  1  0
 20 49  1  0
 21 50  1  0
 24 51  1  0
 26 52  1  0
 27 53  1  0
 29 54  1  0
 33 55  1  0
 34 56  1  0
 35 57  1  0
 36 58  1  0
M  END


  Mrv0541 05061311302D          

 36 39  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    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
    2.8579   -4.1250    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
    2.1434   -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
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
    1.4289    0.0000    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
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
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 13  4  2  0  0  0  0
 14  6  2  0  0  0  0
 15 11  2  0  0  0  0
 15 14  1  0  0  0  0
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 16 13  1  0  0  0  0
 17 15  1  0  0  0  0
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 20  7  1  0  0  0  0
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 21  9  1  0  0  0  0
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 23 19  1  0  0  0  0
 24  8  2  0  0  0  0
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 26 11  1  0  0  0  0
 27 12  1  0  0  0  0
 28 13  1  0  0  0  0
 29 16  1  0  0  0  0
 30 17  2  0  0  0  0
 31 18  1  0  0  0  0
 32 19  1  0  0  0  0
 33  7  1  0  0  0  0
 33 23  1  0  0  0  0
 34  8  1  0  0  0  0
 34 20  1  0  0  0  0
 35 14  1  0  0  0  0
 35 21  1  0  0  0  0
 36 22  1  0  0  0  0
 36 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039923

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H22O13/c1-7-20(34-8(2)24)18(31)19(32)23(33-7)36-22-17(30)15-11(26)5-10(25)6-14(15)35-21(22)9-3-12(27)16(29)13(28)4-9/h3-7,18-20,23,25-29,31-32H,1-2H3

> <INCHI_KEY>
SYFGHPIRFKVZAG-UHFFFAOYSA-N

> <FORMULA>
C23H22O13

> <MOLECULAR_WEIGHT>
506.413

> <EXACT_MASS>
506.10604079

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
47.74849978877908

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
1.0396347593333333

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.077438013936739

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.428092700385091

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6916111614139684

> <JCHEM_POLAR_SURFACE_AREA>
212.66999999999996

> <JCHEM_REFRACTIVITY>
118.86419999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039923
     RDKit          3D
4''-O-Acetylmyricitrin
 58 61  0  0  0  0  0  0  0  0999 V2000
    7.1016   -1.6130   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369   -1.0377    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6172    0.1780    0.3992 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6067   -1.7975   -0.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3503   -1.2116   -0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5450   -1.2350   -1.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923   -0.7977   -2.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5187   -0.3515   -1.2457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6715   -0.6126   -0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6341   -0.6787   -0.7507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    0.4478   -0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3936    0.7499    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6911   -0.0747    1.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4429    0.4418    2.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8181   -0.2659    3.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5643    0.2640    4.5238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4446   -1.5894    3.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7859   -2.3804    4.6830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7012   -2.1492    2.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3136   -3.4799    2.6629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3299   -1.3869    1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0864    1.8804    0.0463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9298    2.7227   -0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6939    3.8940   -1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5178    4.7777   -2.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2718    5.9489   -2.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5734    4.4802   -3.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016    3.3345   -2.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8544    3.0145   -3.8987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9937    2.4608   -1.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2478    1.3126   -1.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3858    1.0375   -2.6852 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0242   -1.7794    0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213   -2.9682   -0.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4955   -1.9526    0.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -3.2930    0.8710 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4301   -1.6671   -1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1407   -2.6330    0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8377   -0.9769    0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.1680    0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1586   -2.2319   -1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -1.0945   -3.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3527   -1.3551   -2.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782    0.2929   -2.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6934    0.3254    0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7435    1.4912    2.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8378    1.2531    4.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3235   -2.0473    5.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655   -3.8961    1.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7757   -1.9007    0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4312    4.1044   -0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9512    6.1335   -1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390    5.1653   -3.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6089    3.5471   -4.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5150   -1.8032    1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942   -3.7630    0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7885   -1.5685    1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6707   -3.4980    1.3911 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 12 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  2  0
  9 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35  5  1  0
 31 11  1  0
 21 13  1  0
 30 23  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  7 44  1  0
  9 45  1  0
 14 46  1  0
 16 47  1  0
 18 48  1  0
 20 49  1  0
 21 50  1  0
 24 51  1  0
 26 52  1  0
 27 53  1  0
 29 54  1  0
 33 55  1  0
 34 56  1  0
 35 57  1  0
 36 58  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  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001 -11.550   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       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   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   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    9   12                                                       
CONECT    4    9   13                                                       
CONECT    5   10   11                                                       
CONECT    6   10   14                                                       
CONECT    7    1   20   33                                                  
CONECT    8    2   24   34                                                  
CONECT    9    3    4   21                                                  
CONECT   10    5    6   25                                                  
CONECT   11    5   15   26                                                  
CONECT   12    3   16   27                                                  
CONECT   13    4   16   28                                                  
CONECT   14    6   15   35                                                  
CONECT   15   11   14   17                                                  
CONECT   16   12   13   29                                                  
CONECT   17   15   22   30                                                  
CONECT   18   19   20   31                                                  
CONECT   19   18   23   32                                                  
CONECT   20    7   18   34                                                  
CONECT   21    9   22   35                                                  
CONECT   22   17   21   36                                                  
CONECT   23   19   33   36                                                  
CONECT   24    8                                                            
CONECT   25   10                                                            
CONECT   26   11                                                            
CONECT   27   12                                                            
CONECT   28   13                                                            
CONECT   29   16                                                            
CONECT   30   17                                                            
CONECT   31   18                                                            
CONECT   32   19                                                            
CONECT   33    7   23                                                       
CONECT   34    8   20                                                       
CONECT   35   14   21                                                       
CONECT   36   22   23                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0039923
HETATM    1  C1  UNL     1       7.102  -1.613  -0.115  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.737  -1.038   0.025  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.617   0.178   0.399  1.00  0.00           O  
HETATM    4  O2  UNL     1       4.607  -1.797  -0.243  1.00  0.00           O  
HETATM    5  C3  UNL     1       3.350  -1.212  -0.097  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.545  -1.235  -1.391  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.392  -0.798  -2.564  1.00  0.00           C  
HETATM    8  O3  UNL     1       1.519  -0.351  -1.246  1.00  0.00           O  
HETATM    9  C6  UNL     1       0.672  -0.613  -0.167  1.00  0.00           C  
HETATM   10  O4  UNL     1      -0.634  -0.679  -0.751  1.00  0.00           O  
HETATM   11  C7  UNL     1      -1.460   0.448  -0.743  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.394   0.750   0.186  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.691  -0.075   1.328  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.443   0.442   2.384  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.818  -0.266   3.485  1.00  0.00           C  
HETATM   16  O5  UNL     1      -4.564   0.264   4.524  1.00  0.00           O  
HETATM   17  C12 UNL     1      -3.445  -1.589   3.593  1.00  0.00           C  
HETATM   18  O6  UNL     1      -3.786  -2.380   4.683  1.00  0.00           O  
HETATM   19  C13 UNL     1      -2.701  -2.149   2.576  1.00  0.00           C  
HETATM   20  O7  UNL     1      -2.314  -3.480   2.663  1.00  0.00           O  
HETATM   21  C14 UNL     1      -2.330  -1.387   1.449  1.00  0.00           C  
HETATM   22  O8  UNL     1      -3.086   1.880   0.046  1.00  0.00           O  
HETATM   23  C15 UNL     1      -2.930   2.723  -0.932  1.00  0.00           C  
HETATM   24  C16 UNL     1      -3.694   3.894  -1.017  1.00  0.00           C  
HETATM   25  C17 UNL     1      -3.518   4.778  -2.059  1.00  0.00           C  
HETATM   26  O9  UNL     1      -4.272   5.949  -2.157  1.00  0.00           O  
HETATM   27  C18 UNL     1      -2.573   4.480  -3.013  1.00  0.00           C  
HETATM   28  C19 UNL     1      -1.802   3.335  -2.962  1.00  0.00           C  
HETATM   29  O10 UNL     1      -0.854   3.015  -3.899  1.00  0.00           O  
HETATM   30  C20 UNL     1      -1.994   2.461  -1.908  1.00  0.00           C  
HETATM   31  C21 UNL     1      -1.248   1.313  -1.818  1.00  0.00           C  
HETATM   32  O11 UNL     1      -0.386   1.037  -2.685  1.00  0.00           O  
HETATM   33  C22 UNL     1       1.024  -1.779   0.631  1.00  0.00           C  
HETATM   34  O12 UNL     1       0.621  -2.968  -0.025  1.00  0.00           O  
HETATM   35  C23 UNL     1       2.496  -1.953   0.916  1.00  0.00           C  
HETATM   36  O13 UNL     1       2.874  -3.293   0.871  1.00  0.00           O  
HETATM   37  H1  UNL     1       7.430  -1.667  -1.162  1.00  0.00           H  
HETATM   38  H2  UNL     1       7.141  -2.633   0.327  1.00  0.00           H  
HETATM   39  H3  UNL     1       7.838  -0.977   0.422  1.00  0.00           H  
HETATM   40  H4  UNL     1       3.419  -0.168   0.229  1.00  0.00           H  
HETATM   41  H5  UNL     1       2.159  -2.232  -1.622  1.00  0.00           H  
HETATM   42  H6  UNL     1       2.879  -1.094  -3.486  1.00  0.00           H  
HETATM   43  H7  UNL     1       4.353  -1.355  -2.533  1.00  0.00           H  
HETATM   44  H8  UNL     1       3.578   0.293  -2.567  1.00  0.00           H  
HETATM   45  H9  UNL     1       0.693   0.325   0.425  1.00  0.00           H  
HETATM   46  H10 UNL     1      -3.744   1.491   2.306  1.00  0.00           H  
HETATM   47  H11 UNL     1      -4.838   1.253   4.432  1.00  0.00           H  
HETATM   48  H12 UNL     1      -4.324  -2.047   5.461  1.00  0.00           H  
HETATM   49  H13 UNL     1      -1.766  -3.896   1.915  1.00  0.00           H  
HETATM   50  H14 UNL     1      -1.776  -1.901   0.682  1.00  0.00           H  
HETATM   51  H15 UNL     1      -4.431   4.104  -0.252  1.00  0.00           H  
HETATM   52  H16 UNL     1      -4.951   6.133  -1.444  1.00  0.00           H  
HETATM   53  H17 UNL     1      -2.439   5.165  -3.819  1.00  0.00           H  
HETATM   54  H18 UNL     1      -0.609   3.547  -4.708  1.00  0.00           H  
HETATM   55  H19 UNL     1       0.515  -1.803   1.613  1.00  0.00           H  
HETATM   56  H20 UNL     1       0.794  -3.763   0.507  1.00  0.00           H  
HETATM   57  H21 UNL     1       2.789  -1.569   1.914  1.00  0.00           H  
HETATM   58  H22 UNL     1       3.671  -3.498   1.391  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   35   40
CONECT    6    7    8   41
CONECT    7   42   43   44
CONECT    8    9
CONECT    9   10   33   45
CONECT   10   11
CONECT   11   12   12   31
CONECT   12   13   22
CONECT   13   14   14   21
CONECT   14   15   46
CONECT   15   16   17   17
CONECT   16   47
CONECT   17   18   19
CONECT   18   48
CONECT   19   20   21   21
CONECT   20   49
CONECT   21   50
CONECT   22   23
CONECT   23   24   24   30
CONECT   24   25   51
CONECT   25   26   27   27
CONECT   26   52
CONECT   27   28   53
CONECT   28   29   30   30
CONECT   29   54
CONECT   30   31
CONECT   31   32   32
CONECT   33   34   35   55
CONECT   34   56
CONECT   35   36   57
CONECT   36   58
END

HMDB0039923
     RDKit          3D
4''-O-Acetylmyricitrin
 58 61  0  0  0  0  0  0  0  0999 V2000
    7.1016   -1.6130   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369   -1.0377    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6172    0.1780    0.3992 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6067   -1.7975   -0.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3503   -1.2116   -0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5450   -1.2350   -1.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923   -0.7977   -2.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5187   -0.3515   -1.2457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6715   -0.6126   -0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6341   -0.6787   -0.7507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    0.4478   -0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3936    0.7499    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6911   -0.0747    1.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4429    0.4418    2.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8181   -0.2659    3.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5643    0.2640    4.5238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4446   -1.5894    3.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7859   -2.3804    4.6830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7012   -2.1492    2.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3136   -3.4799    2.6629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3299   -1.3869    1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0864    1.8804    0.0463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9298    2.7227   -0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6939    3.8940   -1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5178    4.7777   -2.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2718    5.9489   -2.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5734    4.4802   -3.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016    3.3345   -2.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8544    3.0145   -3.8987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9937    2.4608   -1.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2478    1.3126   -1.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3858    1.0375   -2.6852 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0242   -1.7794    0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213   -2.9682   -0.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4955   -1.9526    0.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -3.2930    0.8710 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4301   -1.6671   -1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1407   -2.6330    0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8377   -0.9769    0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.1680    0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1586   -2.2319   -1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -1.0945   -3.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3527   -1.3551   -2.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782    0.2929   -2.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6934    0.3254    0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7435    1.4912    2.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8378    1.2531    4.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3235   -2.0473    5.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655   -3.8961    1.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7757   -1.9007    0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4312    4.1044   -0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9512    6.1335   -1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390    5.1653   -3.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6089    3.5471   -4.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5150   -1.8032    1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942   -3.7630    0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7885   -1.5685    1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6707   -3.4980    1.3911 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 12 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  2  0
  9 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35  5  1  0
 31 11  1  0
 21 13  1  0
 30 23  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  7 44  1  0
  9 45  1  0
 14 46  1  0
 16 47  1  0
 18 48  1  0
 20 49  1  0
 21 50  1  0
 24 51  1  0
 26 52  1  0
 27 53  1  0
 29 54  1  0
 33 55  1  0
 34 56  1  0
 35 57  1  0
 36 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-{[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetic acid	Generator

Chemical Formula

C₂₃H₂₂O₁₃

Average Molecular Weight

506.413

Monoisotopic Molecular Weight

506.10604079

IUPAC Name

6-{[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate

Traditional Name

6-{[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate

CAS Registry Number

Not Available

SMILES

CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1OC(C)=O

InChI Identifier

InChI=1S/C23H22O13/c1-7-20(34-8(2)24)18(31)19(32)23(33-7)36-22-17(30)15-11(26)5-10(25)6-14(15)35-21(22)9-3-12(27)16(29)13(28)4-9/h3-7,18-20,23,25-29,31-32H,1-2H3

InChI Key

SYFGHPIRFKVZAG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
1-benzopyran
Benzopyran
Pyrogallol derivative
Benzenetriol
Pyranone
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Pyran
Monocyclic benzene moiety
Oxane
Monosaccharide
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
1,2-diol
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Polyol
Acetal
Organooxygen compound
Alcohol
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039923)
Cytoplasm (HMDB: HMDB0039923)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039923)

Source

Exogenous

Exogenous (HMDB: HMDB0039923)

Food

Food (HMDB: HMDB0039923)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0039923)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039923)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	174 - 176 °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	1.69 g/L	ALOGPS
logP	1.9	ALOGPS
logP	1.04	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	212.67 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	118.86 m³·mol⁻¹	ChemAxon
Polarizability	47.75 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]+	206.264	30932474
DeepCCS	[M-H]-	203.868	30932474
DeepCCS	[M-2H]-	236.752	30932474
DeepCCS	[M+Na]+	212.176	30932474
AllCCS	[M+H]+	213.3	32859911
AllCCS	[M+H-H2O]+	211.3	32859911
AllCCS	[M+NH4]+	215.2	32859911
AllCCS	[M+Na]+	215.7	32859911
AllCCS	[M-H]-	212.4	32859911
AllCCS	[M+Na-2H]-	213.3	32859911
AllCCS	[M+HCOO]-	214.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.07 minutes	32390414
Predicted by Siyang on May 30, 2022	11.93 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.15 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2036.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	173.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	89.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	132.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	79.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	502.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	390.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	378.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	724.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	404.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1607.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	264.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	306.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	394.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	312.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	272.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4''-O-Acetylmyricitrin	CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1OC(C)=O	6589.6	Standard polar	33892256
4''-O-Acetylmyricitrin	CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1OC(C)=O	4308.6	Standard non polar	33892256
4''-O-Acetylmyricitrin	CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1OC(C)=O	4614.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4''-O-Acetylmyricitrin,1TMS,isomer #1	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1O	4434.8	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,1TMS,isomer #2	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O	4387.3	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,1TMS,isomer #3	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O	4360.9	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,1TMS,isomer #4	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O	4327.8	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,1TMS,isomer #5	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O	4417.6	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,1TMS,isomer #6	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C	4423.2	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,2TMS,isomer #1	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1O	4270.9	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,2TMS,isomer #10	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O	4251.8	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,2TMS,isomer #11	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O	4209.7	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,2TMS,isomer #12	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O	4270.0	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,2TMS,isomer #13	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C	4262.3	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,2TMS,isomer #14	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O	4248.9	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,2TMS,isomer #15	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C	4237.4	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,2TMS,isomer #16	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4337.3	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,2TMS,isomer #2	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1O	4253.4	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,2TMS,isomer #3	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O	4297.4	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,2TMS,isomer #4	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O	4335.0	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,2TMS,isomer #5	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C	4326.4	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,2TMS,isomer #6	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O	4252.2	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,2TMS,isomer #7	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O	4230.6	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,2TMS,isomer #8	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O	4305.5	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,2TMS,isomer #9	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O[Si](C)(C)C	4299.0	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,3TMS,isomer #1	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1O	4144.3	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,3TMS,isomer #10	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O[Si](C)(C)C	4213.3	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,3TMS,isomer #11	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4278.9	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,3TMS,isomer #12	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O	4113.1	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,3TMS,isomer #13	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O	4085.2	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,3TMS,isomer #14	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O	4161.0	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,3TMS,isomer #15	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O[Si](C)(C)C	4137.3	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,3TMS,isomer #16	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O	4132.2	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,3TMS,isomer #17	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O[Si](C)(C)C	4113.7	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,3TMS,isomer #18	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4248.6	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,3TMS,isomer #19	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O	4151.7	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,3TMS,isomer #2	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1O	4119.4	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,3TMS,isomer #20	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O	4171.8	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,3TMS,isomer #21	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C	4151.1	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,3TMS,isomer #22	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O	4151.1	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,3TMS,isomer #23	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C	4128.3	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,3TMS,isomer #24	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4205.1	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,3TMS,isomer #25	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4184.1	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,3TMS,isomer #3	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O	4130.5	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,3TMS,isomer #4	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O	4184.2	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,3TMS,isomer #5	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C	4158.9	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,3TMS,isomer #6	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O	4141.0	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,3TMS,isomer #7	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O	4155.1	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,3TMS,isomer #8	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C	4140.8	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,3TMS,isomer #9	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O	4237.9	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,4TMS,isomer #1	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1O	4079.2	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,4TMS,isomer #10	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4129.4	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,4TMS,isomer #11	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O	4094.3	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,4TMS,isomer #12	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O[Si](C)(C)C	4094.6	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,4TMS,isomer #13	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4102.0	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,4TMS,isomer #14	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4192.5	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,4TMS,isomer #15	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O	4033.6	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,4TMS,isomer #16	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O	4053.5	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,4TMS,isomer #17	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O[Si](C)(C)C	4023.4	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,4TMS,isomer #18	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O	4038.2	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,4TMS,isomer #19	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O[Si](C)(C)C	4011.4	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,4TMS,isomer #2	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O	4049.9	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,4TMS,isomer #20	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4102.3	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,4TMS,isomer #21	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4072.4	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,4TMS,isomer #22	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O	4113.4	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,4TMS,isomer #23	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C	4083.5	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,4TMS,isomer #24	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4124.0	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,4TMS,isomer #25	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4108.5	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,4TMS,isomer #3	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O	4082.7	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,4TMS,isomer #4	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C	4059.6	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,4TMS,isomer #5	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O	4049.8	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,4TMS,isomer #6	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O	4073.7	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,4TMS,isomer #7	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C	4049.1	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,4TMS,isomer #8	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O	4067.2	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,4TMS,isomer #9	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O[Si](C)(C)C	4040.0	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,5TMS,isomer #1	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O	4029.0	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,5TMS,isomer #10	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4027.3	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,5TMS,isomer #11	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4049.0	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,5TMS,isomer #12	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O	4022.0	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,5TMS,isomer #13	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O[Si](C)(C)C	4000.5	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,5TMS,isomer #14	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4013.1	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,5TMS,isomer #15	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4012.7	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,5TMS,isomer #16	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4086.0	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,5TMS,isomer #2	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O	4060.0	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,5TMS,isomer #3	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C	4040.6	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,5TMS,isomer #4	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O	4052.2	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,5TMS,isomer #5	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O[Si](C)(C)C	4050.4	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,5TMS,isomer #6	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4053.1	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,5TMS,isomer #7	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O	4043.5	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,5TMS,isomer #8	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O[Si](C)(C)C	4036.2	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,5TMS,isomer #9	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4050.2	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,1TBDMS,isomer #1	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C1O	4660.9	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,1TBDMS,isomer #2	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1O	4628.2	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,1TBDMS,isomer #3	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O	4611.3	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,1TBDMS,isomer #4	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O	4621.5	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,1TBDMS,isomer #5	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O	4650.5	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,1TBDMS,isomer #6	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C(C)(C)C	4653.0	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,2TBDMS,isomer #1	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C1O	4697.1	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,2TBDMS,isomer #10	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O	4678.5	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,2TBDMS,isomer #11	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O	4655.3	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,2TBDMS,isomer #12	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O	4687.5	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,2TBDMS,isomer #13	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C(C)(C)C	4681.7	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,2TBDMS,isomer #14	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O	4697.6	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,2TBDMS,isomer #15	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C(C)(C)C	4694.1	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,2TBDMS,isomer #16	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4742.7	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,2TBDMS,isomer #2	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C1O	4727.2	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,2TBDMS,isomer #3	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1O	4717.4	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,2TBDMS,isomer #4	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O	4758.5	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,2TBDMS,isomer #5	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C(C)(C)C	4747.3	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,2TBDMS,isomer #6	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1O	4665.9	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,2TBDMS,isomer #7	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1O	4691.1	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,2TBDMS,isomer #8	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O	4720.4	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,2TBDMS,isomer #9	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1O[Si](C)(C)C(C)(C)C	4710.6	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,3TBDMS,isomer #1	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C1O	4783.5	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,3TBDMS,isomer #10	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1O[Si](C)(C)C(C)(C)C	4777.3	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,3TBDMS,isomer #11	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4839.9	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,3TBDMS,isomer #12	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1O	4745.7	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,3TBDMS,isomer #13	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1O	4722.4	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,3TBDMS,isomer #14	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O	4744.1	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,3TBDMS,isomer #15	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1O[Si](C)(C)C(C)(C)C	4729.2	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,3TBDMS,isomer #16	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O	4773.4	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,3TBDMS,isomer #17	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1O[Si](C)(C)C(C)(C)C	4774.0	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,3TBDMS,isomer #18	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4802.0	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,3TBDMS,isomer #19	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[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)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O	4729.9	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,3TBDMS,isomer #2	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C1O	4763.3	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,3TBDMS,isomer #20	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O	4775.1	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,3TBDMS,isomer #21	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C(C)(C)C	4761.2	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,3TBDMS,isomer #22	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O	4747.6	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,3TBDMS,isomer #23	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C(C)(C)C	4733.5	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,3TBDMS,isomer #24	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4780.8	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,3TBDMS,isomer #25	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4779.8	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,3TBDMS,isomer #3	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1O	4754.5	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,3TBDMS,isomer #4	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O	4777.0	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,3TBDMS,isomer #5	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C(C)(C)C	4760.3	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,3TBDMS,isomer #6	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1O	4822.5	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,3TBDMS,isomer #7	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O	4802.4	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,3TBDMS,isomer #8	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C(C)(C)C	4806.2	Semi standard non polar	33892256
4''-O-Acetylmyricitrin,3TBDMS,isomer #9	CC(=O)OC1C(C)OC(OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O	4804.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4''-O-Acetylmyricitrin GC-MS (Non-derivatized) - 70eV, Positive	splash10-054y-9304700000-fa6b35d3dda6f4083202	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4''-O-Acetylmyricitrin GC-MS (2 TMS) - 70eV, Positive	splash10-000l-7900067000-4d95a38876587638fdbb	2017-10-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4''-O-Acetylmyricitrin 10V, Positive-QTOF	splash10-014i-0109530000-ea2b35c2afa29b93d556	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4''-O-Acetylmyricitrin 20V, Positive-QTOF	splash10-014i-0109100000-04c29a4f01a3bc2345d6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4''-O-Acetylmyricitrin 40V, Positive-QTOF	splash10-0uxr-1918000000-34c2505d4b1fde509716	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4''-O-Acetylmyricitrin 10V, Negative-QTOF	splash10-0aor-5429680000-909b77245a3cfdef980a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4''-O-Acetylmyricitrin 20V, Negative-QTOF	splash10-014i-4239200000-e35d553bbcb9bf5f018a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4''-O-Acetylmyricitrin 40V, Negative-QTOF	splash10-0aor-9644000000-f3cbeef3e168145eb67b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4''-O-Acetylmyricitrin 10V, Positive-QTOF	splash10-0a4i-0000090000-65d049c2498703a9530f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4''-O-Acetylmyricitrin 20V, Positive-QTOF	splash10-0a4i-0000090000-876479a80c935a4446c5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4''-O-Acetylmyricitrin 40V, Positive-QTOF	splash10-0zfr-1901130000-92f42dd976bdcc2020a9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4''-O-Acetylmyricitrin 10V, Negative-QTOF	splash10-0a4i-0000090000-ab5da8ece152b0b927b6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4''-O-Acetylmyricitrin 20V, Negative-QTOF	splash10-0a4i-0400190000-8a18b92e22d9dc522b13	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4''-O-Acetylmyricitrin 40V, Negative-QTOF	splash10-0q2l-1910110000-a1b6a6e7c804c494d6ea	2021-09-22	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

FDB019585

KNApSAcK ID

Not Available

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

74978302

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 4''-O-Acetylmyricitrin (HMDB0039923)

MOL for HMDB0039923 (4''-O-Acetylmyricitrin)

3D MOL for HMDB0039923 (4''-O-Acetylmyricitrin)

3D SDF for HMDB0039923 (4''-O-Acetylmyricitrin)

3D-SDF for HMDB0039923 (4''-O-Acetylmyricitrin)

PDB for HMDB0039923 (4''-O-Acetylmyricitrin)

3D PDB for HMDB0039923 (4''-O-Acetylmyricitrin)

SMILES for HMDB0039923 (4''-O-Acetylmyricitrin)

INCHI for HMDB0039923 (4''-O-Acetylmyricitrin)

Structure for HMDB0039923 (4''-O-Acetylmyricitrin)

3D Structure for HMDB0039923 (4''-O-Acetylmyricitrin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra