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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:41:04 UTC

Update Date

2022-03-07 02:56:29 UTC

HMDB ID

HMDB0040139

Secondary Accession Numbers

HMDB40139

Metabolite Identification

Common Name

3'',4''-Diacetylafzelin

Description

3'',4''-Diacetylafzelin 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. 3'',4''-Diacetylafzelin has been detected, but not quantified in, herbs and spices. This could make 3'',4''-diacetylafzelin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3'',4''-Diacetylafzelin.

Structure

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


  Mrv0541 05061311392D          

 37 40  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
    5.7158   -4.1250    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
    2.8579    0.8250    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
    3.5724    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
    0.0000    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
    5.0013   -3.7125    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
    4.2868    0.8250    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
    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
    1.4289   -1.6500    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
    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
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -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
    1.4289   -2.4750    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
    4.2868   -4.1250    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
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  1  1  0  0  0  0
 11  2  1  0  0  0  0
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 14  7  1  0  0  0  0
 15  8  2  0  0  0  0
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 17  9  2  0  0  0  0
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 36 22  1  0  0  0  0
 37 23  1  0  0  0  0
 37 25  1  0  0  0  0
M  END

HMDB0040139
     RDKit          3D
3'',4''-Diacetylafzelin
 61 64  0  0  0  0  0  0  0  0999 V2000
    6.4460    0.8929    1.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3259   -0.0421    1.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4198   -1.2857    1.5926 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1177    0.4697    1.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0259   -0.3636    0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8680   -0.1808    1.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157    1.2969    1.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7431   -0.8833    1.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3765   -0.8892    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8755   -1.5651   -0.0813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0292   -0.9807    0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8583   -0.2324   -0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7410    0.1020   -1.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8845   -0.5361   -2.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7744   -0.1545   -3.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5281    0.8732   -4.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4652    1.2999   -5.7353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4025    1.5288   -3.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4846    1.1280   -2.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9257    0.2740    0.3369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1852    0.0770    1.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3246    0.6513    2.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6067    0.4482    3.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7582    1.0426    4.0492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7993   -0.3095    4.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6397   -0.9084    3.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8677   -1.6536    4.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3674   -0.6963    2.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2670   -1.2254    1.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4689   -1.9378    2.4378 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875   -1.3622   -0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6031   -0.2983   -0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9253    0.2336   -2.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0276   -0.0693   -3.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1955    1.2741   -2.7600 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3828    1.6239    0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531    1.9213    2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9 31  1  0
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 33  5  1  0
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 36 59  1  0
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 36 61  1  0
M  END


  Mrv0541 05061311392D          

 37 40  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
    5.7158   -4.1250    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
    2.8579    0.8250    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
    3.5724    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
    0.0000    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
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 37 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040139

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H24O12/c1-10-21(34-11(2)26)24(35-12(3)27)20(32)25(33-10)37-23-19(31)18-16(30)8-15(29)9-17(18)36-22(23)13-4-6-14(28)7-5-13/h4-10,20-21,24-25,28-30,32H,1-3H3

> <INCHI_KEY>
SXOZSDJHGMAEGZ-UHFFFAOYSA-N

> <FORMULA>
C25H24O12

> <MOLECULAR_WEIGHT>
516.4509

> <EXACT_MASS>
516.126776232

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
50.1831760256962

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
2.0878908130000013

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.44022324747025

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433890481175176

> <JCHEM_PKA_STRONGEST_BASIC>
-3.96960225673362

> <JCHEM_POLAR_SURFACE_AREA>
178.27999999999994

> <JCHEM_REFRACTIVITY>
124.05389999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(acetyloxy)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-5-hydroxy-2-methyloxan-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040139
     RDKit          3D
3'',4''-Diacetylafzelin
 61 64  0  0  0  0  0  0  0  0999 V2000
    6.4460    0.8929    1.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3259   -0.0421    1.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4198   -1.2857    1.5926 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1177    0.4697    1.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0259   -0.3636    0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8680   -0.1808    1.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157    1.2969    1.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7431   -0.8833    1.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3765   -0.8892    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8755   -1.5651   -0.0813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0292   -0.9807    0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8583   -0.2324   -0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7410    0.1020   -1.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8845   -0.5361   -2.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7744   -0.1545   -3.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5281    0.8732   -4.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4652    1.2999   -5.7353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4025    1.5288   -3.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4846    1.1280   -2.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9257    0.2740    0.3369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1852    0.0770    1.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3246    0.6513    2.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6067    0.4482    3.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7582    1.0426    4.0492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7993   -0.3095    4.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6397   -0.9084    3.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8677   -1.6536    4.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3674   -0.6963    2.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2670   -1.2254    1.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4689   -1.9378    2.4378 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875   -1.3622   -0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2533   -1.6332   -2.1285 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6031   -0.2983   -0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6494   -0.5879   -1.5813 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9253    0.2336   -2.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0276   -0.0693   -3.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1955    1.2741   -2.7600 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0902    1.9538    1.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8024    0.7733    2.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2753    0.7886    1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3814   -1.4256    0.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918   -0.3767    2.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5531    1.5043    2.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3828    1.6239    0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531    1.9213    2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1637    0.1753   -0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2949   -1.3545   -2.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0932   -0.6538   -4.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0506    0.9163   -6.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0040    2.3431   -3.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1718    1.6429   -1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9588    1.2508    1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9830    0.9068    5.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0486   -0.4492    5.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0567   -2.1372    4.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9462   -2.2807   -0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8354   -1.1170   -2.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1180    0.6491   -0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9614   -0.1749   -3.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1195    0.7276   -4.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7606   -1.0038   -4.1264 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  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
  9 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 33  5  1  0
 29 11  1  0
 19 13  1  0
 28 21  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  7 45  1  0
  9 46  1  0
 14 47  1  0
 15 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 22 52  1  0
 24 53  1  0
 25 54  1  0
 27 55  1  0
 31 56  1  0
 32 57  1  0
 33 58  1  0
 36 59  1  0
 36 60  1  0
 36 61  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      10.669  -7.700   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       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.667  -4.620   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       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4    6   13                                                       
CONECT    5    7   13                                                       
CONECT    6    4   14                                                       
CONECT    7    5   14                                                       
CONECT    8   15   16                                                       
CONECT    9   15   17                                                       
CONECT   10    1   21   33                                                  
CONECT   11    2   26   34                                                  
CONECT   12    3   27   35                                                  
CONECT   13    4    5   22                                                  
CONECT   14    6    7   28                                                  
CONECT   15    8    9   29                                                  
CONECT   16    8   18   30                                                  
CONECT   17    9   18   36                                                  
CONECT   18   16   17   19                                                  
CONECT   19   18   23   31                                                  
CONECT   20   24   25   32                                                  
CONECT   21   10   24   34                                                  
CONECT   22   13   23   36                                                  
CONECT   23   19   22   37                                                  
CONECT   24   20   21   35                                                  
CONECT   25   20   33   37                                                  
CONECT   26   11                                                            
CONECT   27   12                                                            
CONECT   28   14                                                            
CONECT   29   15                                                            
CONECT   30   16                                                            
CONECT   31   19                                                            
CONECT   32   20                                                            
CONECT   33   10   25                                                       
CONECT   34   11   21                                                       
CONECT   35   12   24                                                       
CONECT   36   17   22                                                       
CONECT   37   23   25                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0040139
HETATM    1  C1  UNL     1       6.446   0.893   1.814  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.326  -0.042   1.492  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.420  -1.286   1.593  1.00  0.00           O  
HETATM    4  O2  UNL     1       4.118   0.470   1.062  1.00  0.00           O  
HETATM    5  C3  UNL     1       3.026  -0.364   0.747  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.868  -0.181   1.661  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.516   1.297   1.662  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.743  -0.883   1.401  1.00  0.00           O  
HETATM    9  C6  UNL     1       0.376  -0.889   0.024  1.00  0.00           C  
HETATM   10  O4  UNL     1      -0.875  -1.565  -0.081  1.00  0.00           O  
HETATM   11  C7  UNL     1      -2.029  -0.981   0.421  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.858  -0.232  -0.308  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.741   0.102  -1.730  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.884  -0.536  -2.580  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.774  -0.154  -3.920  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.528   0.873  -4.415  1.00  0.00           C  
HETATM   17  O5  UNL     1      -2.465   1.300  -5.735  1.00  0.00           O  
HETATM   18  C13 UNL     1      -3.403   1.529  -3.563  1.00  0.00           C  
HETATM   19  C14 UNL     1      -3.485   1.128  -2.253  1.00  0.00           C  
HETATM   20  O6  UNL     1      -3.926   0.274   0.337  1.00  0.00           O  
HETATM   21  C15 UNL     1      -4.185   0.077   1.594  1.00  0.00           C  
HETATM   22  C16 UNL     1      -5.325   0.651   2.174  1.00  0.00           C  
HETATM   23  C17 UNL     1      -5.607   0.448   3.505  1.00  0.00           C  
HETATM   24  O7  UNL     1      -6.758   1.043   4.049  1.00  0.00           O  
HETATM   25  C18 UNL     1      -4.799  -0.310   4.296  1.00  0.00           C  
HETATM   26  C19 UNL     1      -3.640  -0.908   3.754  1.00  0.00           C  
HETATM   27  O8  UNL     1      -2.868  -1.654   4.581  1.00  0.00           O  
HETATM   28  C20 UNL     1      -3.367  -0.696   2.418  1.00  0.00           C  
HETATM   29  C21 UNL     1      -2.267  -1.225   1.780  1.00  0.00           C  
HETATM   30  O9  UNL     1      -1.469  -1.938   2.438  1.00  0.00           O  
HETATM   31  C22 UNL     1       1.487  -1.362  -0.812  1.00  0.00           C  
HETATM   32  O10 UNL     1       1.253  -1.633  -2.128  1.00  0.00           O  
HETATM   33  C23 UNL     1       2.603  -0.298  -0.668  1.00  0.00           C  
HETATM   34  O11 UNL     1       3.649  -0.588  -1.581  1.00  0.00           O  
HETATM   35  C24 UNL     1       3.925   0.234  -2.637  1.00  0.00           C  
HETATM   36  C25 UNL     1       5.028  -0.069  -3.601  1.00  0.00           C  
HETATM   37  O12 UNL     1       3.195   1.274  -2.760  1.00  0.00           O  
HETATM   38  H1  UNL     1       6.090   1.954   1.750  1.00  0.00           H  
HETATM   39  H2  UNL     1       6.802   0.773   2.859  1.00  0.00           H  
HETATM   40  H3  UNL     1       7.275   0.789   1.078  1.00  0.00           H  
HETATM   41  H4  UNL     1       3.381  -1.426   0.917  1.00  0.00           H  
HETATM   42  H5  UNL     1       2.192  -0.377   2.737  1.00  0.00           H  
HETATM   43  H6  UNL     1       0.553   1.504   2.174  1.00  0.00           H  
HETATM   44  H7  UNL     1       1.383   1.624   0.613  1.00  0.00           H  
HETATM   45  H8  UNL     1       2.353   1.921   2.081  1.00  0.00           H  
HETATM   46  H9  UNL     1       0.164   0.175  -0.143  1.00  0.00           H  
HETATM   47  H10 UNL     1      -1.295  -1.355  -2.284  1.00  0.00           H  
HETATM   48  H11 UNL     1      -1.093  -0.654  -4.617  1.00  0.00           H  
HETATM   49  H12 UNL     1      -3.051   0.916  -6.451  1.00  0.00           H  
HETATM   50  H13 UNL     1      -4.004   2.343  -3.937  1.00  0.00           H  
HETATM   51  H14 UNL     1      -4.172   1.643  -1.594  1.00  0.00           H  
HETATM   52  H15 UNL     1      -5.959   1.251   1.537  1.00  0.00           H  
HETATM   53  H16 UNL     1      -6.983   0.907   5.027  1.00  0.00           H  
HETATM   54  H17 UNL     1      -5.049  -0.449   5.339  1.00  0.00           H  
HETATM   55  H18 UNL     1      -2.057  -2.137   4.413  1.00  0.00           H  
HETATM   56  H19 UNL     1       1.946  -2.281  -0.325  1.00  0.00           H  
HETATM   57  H20 UNL     1       1.835  -1.117  -2.716  1.00  0.00           H  
HETATM   58  H21 UNL     1       2.118   0.649  -0.973  1.00  0.00           H  
HETATM   59  H22 UNL     1       5.961  -0.175  -3.023  1.00  0.00           H  
HETATM   60  H23 UNL     1       5.120   0.728  -4.367  1.00  0.00           H  
HETATM   61  H24 UNL     1       4.761  -1.004  -4.126  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   33   41
CONECT    6    7    8   42
CONECT    7   43   44   45
CONECT    8    9
CONECT    9   10   31   46
CONECT   10   11
CONECT   11   12   12   29
CONECT   12   13   20
CONECT   13   14   14   19
CONECT   14   15   47
CONECT   15   16   16   48
CONECT   16   17   18
CONECT   17   49
CONECT   18   19   19   50
CONECT   19   51
CONECT   20   21
CONECT   21   22   22   28
CONECT   22   23   52
CONECT   23   24   25   25
CONECT   24   53
CONECT   25   26   54
CONECT   26   27   28   28
CONECT   27   55
CONECT   28   29
CONECT   29   30   30
CONECT   31   32   33   56
CONECT   32   57
CONECT   33   34   58
CONECT   34   35
CONECT   35   36   37   37
CONECT   36   59   60   61
END

HMDB0040139
     RDKit          3D
3'',4''-Diacetylafzelin
 61 64  0  0  0  0  0  0  0  0999 V2000
    6.4460    0.8929    1.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3259   -0.0421    1.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4198   -1.2857    1.5926 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1177    0.4697    1.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0259   -0.3636    0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8680   -0.1808    1.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157    1.2969    1.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7431   -0.8833    1.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3765   -0.8892    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8755   -1.5651   -0.0813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0292   -0.9807    0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8583   -0.2324   -0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7410    0.1020   -1.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8845   -0.5361   -2.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7744   -0.1545   -3.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5281    0.8732   -4.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4652    1.2999   -5.7353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4025    1.5288   -3.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4846    1.1280   -2.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9257    0.2740    0.3369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1852    0.0770    1.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3246    0.6513    2.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6067    0.4482    3.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7582    1.0426    4.0492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7993   -0.3095    4.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6397   -0.9084    3.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8677   -1.6536    4.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3674   -0.6963    2.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2670   -1.2254    1.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4689   -1.9378    2.4378 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875   -1.3622   -0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2533   -1.6332   -2.1285 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6031   -0.2983   -0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6494   -0.5879   -1.5813 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9253    0.2336   -2.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0276   -0.0693   -3.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1955    1.2741   -2.7600 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0902    1.9538    1.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8024    0.7733    2.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2753    0.7886    1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3814   -1.4256    0.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918   -0.3767    2.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5531    1.5043    2.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3828    1.6239    0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531    1.9213    2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1637    0.1753   -0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2949   -1.3545   -2.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0932   -0.6538   -4.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0506    0.9163   -6.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0040    2.3431   -3.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1718    1.6429   -1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9588    1.2508    1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9830    0.9068    5.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0486   -0.4492    5.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0567   -2.1372    4.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9462   -2.2807   -0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8354   -1.1170   -2.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1180    0.6491   -0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9614   -0.1749   -3.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1195    0.7276   -4.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7606   -1.0038   -4.1264 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  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
  9 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 33  5  1  0
 29 11  1  0
 19 13  1  0
 28 21  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  7 45  1  0
  9 46  1  0
 14 47  1  0
 15 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 22 52  1  0
 24 53  1  0
 25 54  1  0
 27 55  1  0
 31 56  1  0
 32 57  1  0
 33 58  1  0
 36 59  1  0
 36 60  1  0
 36 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Kaempferol 3-(3'',4''-diacetylrhamnoside)	HMDB
3-(Acetyloxy)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-5-hydroxy-2-methyloxan-4-yl acetic acid	Generator
Kaempferol-alpha-L-diacetylrhamnoside	MeSH

Chemical Formula

C₂₅H₂₄O₁₂

Average Molecular Weight

516.4509

Monoisotopic Molecular Weight

516.126776232

IUPAC Name

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

Traditional Name

3-(acetyloxy)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-5-hydroxy-2-methyloxan-4-yl acetate

CAS Registry Number

77307-50-7

SMILES

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

InChI Identifier

InChI=1S/C25H24O12/c1-10-21(34-11(2)26)24(35-12(3)27)20(32)25(33-10)37-23-19(31)18-16(30)8-15(29)9-17(18)36-22(23)13-4-6-14(28)7-5-13/h4-10,20-21,24-25,28-30,32H,1-3H3

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0040139)
Cell membrane (HMDB: HMDB0040139)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040139)

Source

Exogenous

Exogenous (HMDB: HMDB0040139)

Food

Food (HMDB: HMDB0040139)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0040139)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040139)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	154 °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	0.41 g/L	ALOGPS
logP	3.25	ALOGPS
logP	2.09	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	178.28 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	124.05 m³·mol⁻¹	ChemAxon
Polarizability	50.18 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	210.357	30932474
DeepCCS	[M-H]-	207.961	30932474
DeepCCS	[M-2H]-	240.846	30932474
DeepCCS	[M+Na]+	216.27	30932474
AllCCS	[M+H]+	217.5	32859911
AllCCS	[M+H-H2O]+	215.6	32859911
AllCCS	[M+NH4]+	219.3	32859911
AllCCS	[M+Na]+	219.8	32859911
AllCCS	[M-H]-	217.4	32859911
AllCCS	[M+Na-2H]-	218.3	32859911
AllCCS	[M+HCOO]-	219.6	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.	6.38 minutes	32390414
Predicted by Siyang on May 30, 2022	12.801 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.7 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2606.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	179.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	133.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	141.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	118.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	563.5 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	489.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	197.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	963.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	515.2 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	1805.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	346.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	417.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	308.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	156.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	103.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3'',4''-Diacetylafzelin	CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(OC(C)=O)C1OC(C)=O	6037.8	Standard polar	33892256
3'',4''-Diacetylafzelin	CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(OC(C)=O)C1OC(C)=O	3940.4	Standard non polar	33892256
3'',4''-Diacetylafzelin	CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(OC(C)=O)C1OC(C)=O	4418.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3'',4''-Diacetylafzelin,1TMS,isomer #1	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1OC(C)=O	4064.3	Semi standard non polar	33892256
3'',4''-Diacetylafzelin,1TMS,isomer #2	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1OC(C)=O	4039.2	Semi standard non polar	33892256
3'',4''-Diacetylafzelin,1TMS,isomer #3	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1OC(C)=O	4042.4	Semi standard non polar	33892256
3'',4''-Diacetylafzelin,1TMS,isomer #4	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1OC(C)=O	4070.7	Semi standard non polar	33892256
3'',4''-Diacetylafzelin,2TMS,isomer #1	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1OC(C)=O	4004.5	Semi standard non polar	33892256
3'',4''-Diacetylafzelin,2TMS,isomer #2	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1OC(C)=O	3970.5	Semi standard non polar	33892256
3'',4''-Diacetylafzelin,2TMS,isomer #3	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1OC(C)=O	4010.4	Semi standard non polar	33892256
3'',4''-Diacetylafzelin,2TMS,isomer #4	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1OC(C)=O	3968.2	Semi standard non polar	33892256
3'',4''-Diacetylafzelin,2TMS,isomer #5	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1OC(C)=O	3981.0	Semi standard non polar	33892256
3'',4''-Diacetylafzelin,2TMS,isomer #6	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1OC(C)=O	3998.8	Semi standard non polar	33892256
3'',4''-Diacetylafzelin,3TMS,isomer #1	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1OC(C)=O	4002.7	Semi standard non polar	33892256
3'',4''-Diacetylafzelin,3TMS,isomer #2	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1OC(C)=O	3962.8	Semi standard non polar	33892256
3'',4''-Diacetylafzelin,3TMS,isomer #3	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1OC(C)=O	3904.3	Semi standard non polar	33892256
3'',4''-Diacetylafzelin,3TMS,isomer #4	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1OC(C)=O	3925.7	Semi standard non polar	33892256
3'',4''-Diacetylafzelin,4TMS,isomer #1	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(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)C1OC(C)=O	3941.1	Semi standard non polar	33892256
3'',4''-Diacetylafzelin,1TBDMS,isomer #1	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C1OC(C)=O	4292.2	Semi standard non polar	33892256
3'',4''-Diacetylafzelin,1TBDMS,isomer #2	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1OC(C)=O	4263.2	Semi standard non polar	33892256
3'',4''-Diacetylafzelin,1TBDMS,isomer #3	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1OC(C)=O	4281.9	Semi standard non polar	33892256
3'',4''-Diacetylafzelin,1TBDMS,isomer #4	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1OC(C)=O	4309.1	Semi standard non polar	33892256
3'',4''-Diacetylafzelin,2TBDMS,isomer #1	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C1OC(C)=O	4425.5	Semi standard non polar	33892256
3'',4''-Diacetylafzelin,2TBDMS,isomer #2	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)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)C1OC(C)=O	4376.8	Semi standard non polar	33892256
3'',4''-Diacetylafzelin,2TBDMS,isomer #3	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)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)C1OC(C)=O	4421.5	Semi standard non polar	33892256
3'',4''-Diacetylafzelin,2TBDMS,isomer #4	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1OC(C)=O	4396.1	Semi standard non polar	33892256
3'',4''-Diacetylafzelin,2TBDMS,isomer #5	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)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)C1OC(C)=O	4395.8	Semi standard non polar	33892256
3'',4''-Diacetylafzelin,2TBDMS,isomer #6	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1OC(C)=O	4422.1	Semi standard non polar	33892256
3'',4''-Diacetylafzelin,3TBDMS,isomer #1	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(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)C1OC(C)=O	4598.6	Semi standard non polar	33892256
3'',4''-Diacetylafzelin,3TBDMS,isomer #2	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(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)C1OC(C)=O	4556.7	Semi standard non polar	33892256
3'',4''-Diacetylafzelin,3TBDMS,isomer #3	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O)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[Si](C)(C)C(C)(C)C)C1OC(C)=O	4512.1	Semi standard non polar	33892256
3'',4''-Diacetylafzelin,3TBDMS,isomer #4	CC(=O)OC1C(C)OC(OC2=C(C3=CC=C(O[Si](C)(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)C1OC(C)=O	4527.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3'',4''-Diacetylafzelin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-5531900000-c1d593f2b9f71a6789b9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'',4''-Diacetylafzelin GC-MS (2 TMS) - 70eV, Positive	splash10-0udj-3420119000-70a70b5ab34a85662015	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 - 3'',4''-Diacetylafzelin 10V, Positive-QTOF	splash10-000i-0080930000-7fdc8cb9538a87a480e5	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'',4''-Diacetylafzelin 20V, Positive-QTOF	splash10-000i-0090100000-c8a5c2d6c65f27515171	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'',4''-Diacetylafzelin 40V, Positive-QTOF	splash10-000i-1490000000-9c8956dd7827b5e3c1c1	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'',4''-Diacetylafzelin 10V, Positive-QTOF	splash10-000i-0080930000-7fdc8cb9538a87a480e5	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'',4''-Diacetylafzelin 20V, Positive-QTOF	splash10-000i-0090100000-c8a5c2d6c65f27515171	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'',4''-Diacetylafzelin 40V, Positive-QTOF	splash10-000i-1490000000-9c8956dd7827b5e3c1c1	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'',4''-Diacetylafzelin 10V, Negative-QTOF	splash10-06dr-3471960000-479be60946e7aa399842	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'',4''-Diacetylafzelin 20V, Negative-QTOF	splash10-052r-3091400000-dacc9b31f99e67801c0d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'',4''-Diacetylafzelin 40V, Negative-QTOF	splash10-0a4r-7490000000-b2860c8b2525e12b44b0	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'',4''-Diacetylafzelin 10V, Negative-QTOF	splash10-06dr-3471960000-479be60946e7aa399842	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'',4''-Diacetylafzelin 20V, Negative-QTOF	splash10-052r-3091400000-dacc9b31f99e67801c0d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'',4''-Diacetylafzelin 40V, Negative-QTOF	splash10-0a4r-7490000000-b2860c8b2525e12b44b0	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'',4''-Diacetylafzelin 10V, Positive-QTOF	splash10-014i-0000090000-d915fe26ac26372406d2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'',4''-Diacetylafzelin 20V, Positive-QTOF	splash10-014i-0000090000-cf5d08adb7b3009fa73d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'',4''-Diacetylafzelin 40V, Positive-QTOF	splash10-0uxr-1901130000-28cf3266cac38532d388	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'',4''-Diacetylafzelin 10V, Negative-QTOF	splash10-014i-0000090000-c3e566f6527825414bfd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'',4''-Diacetylafzelin 20V, Negative-QTOF	splash10-014i-0400190000-40cbcfaecd488ff44222	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'',4''-Diacetylafzelin 40V, Negative-QTOF	splash10-0frl-2910110000-004bf25bbe988d568312	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB019836

KNApSAcK ID

C00005866

Chemspider ID

21613100

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14825856

PDB ID

Not Available

ChEBI ID

176210

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 3'',4''-Diacetylafzelin (HMDB0040139)

MOL for HMDB0040139 (3'',4''-Diacetylafzelin)

3D MOL for HMDB0040139 (3'',4''-Diacetylafzelin)

3D SDF for HMDB0040139 (3'',4''-Diacetylafzelin)

3D-SDF for HMDB0040139 (3'',4''-Diacetylafzelin)

PDB for HMDB0040139 (3'',4''-Diacetylafzelin)

3D PDB for HMDB0040139 (3'',4''-Diacetylafzelin)

SMILES for HMDB0040139 (3'',4''-Diacetylafzelin)

INCHI for HMDB0040139 (3'',4''-Diacetylafzelin)

Structure for HMDB0040139 (3'',4''-Diacetylafzelin)

3D Structure for HMDB0040139 (3'',4''-Diacetylafzelin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra