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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:34:43 UTC

Update Date

2022-03-07 02:55:17 UTC

HMDB ID

HMDB0037341

Secondary Accession Numbers

HMDB37341

Metabolite Identification

Common Name

Apigenin 7-O-(2''-O-acetylglucoside)

Description

Apigenin 7-O-(2''-O-acetylglucoside) belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Apigenin 7-O-(2''-O-acetylglucoside) has been detected, but not quantified in, german camomiles (Matricaria recutita) and herbs and spices. This could make apigenin 7-O-(2''-O-acetylglucoside) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Apigenin 7-O-(2''-O-acetylglucoside).

Structure

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


  Mrv0541 05061309432D          

 34 37  0  0  0  0            999 V2000
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
 10  1  1  0  0  0  0
 11  2  2  0  0  0  0
 11  3  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  6  1  0  0  0  0
 15  8  1  0  0  0  0
 16  8  2  0  0  0  0
 16 11  1  0  0  0  0
 17  7  2  0  0  0  0
 18  9  1  0  0  0  0
 19 14  2  0  0  0  0
 19 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24  9  1  0  0  0  0
 25 10  2  0  0  0  0
 26 12  1  0  0  0  0
 27 14  1  0  0  0  0
 28 15  2  0  0  0  0
 29 20  1  0  0  0  0
 30 21  1  0  0  0  0
 31 10  1  0  0  0  0
 31 22  1  0  0  0  0
 32 13  1  0  0  0  0
 32 23  1  0  0  0  0
 33 16  1  0  0  0  0
 33 17  1  0  0  0  0
 34 18  1  0  0  0  0
 34 23  1  0  0  0  0
M  END

HMDB0037341
     RDKit          3D
Apigenin 7-O-(2''-O-acetylglucoside)
 56 59  0  0  0  0  0  0  0  0999 V2000
   -6.9216    1.9563    0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5552    1.4357    0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9483    1.7963    1.9072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9029    0.5588    0.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6033    0.0732    0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6943    0.5100   -0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4102    0.0694   -0.4958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2804    0.8222   -0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2129    2.1887   -0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9443    2.9172   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9564    4.3012   -0.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0883    2.2315    0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2578    2.9101    0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2944    4.1636    0.3728 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3833    2.1632    0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3156    0.7927    0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4911    0.0023    1.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3516   -1.3665    1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4266   -2.1543    1.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6603   -1.6246    1.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7342   -2.4726    2.1056 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8281   -0.2644    1.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7245    0.5386    1.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1605    0.2298    0.5933 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0553    0.8535    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8990    0.1397    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0352   -0.0920   -2.0354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0949   -1.4705   -1.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3872   -2.1118   -3.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4244   -3.4905   -3.0976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0777   -1.9799   -0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9191   -3.3750   -0.8814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6802   -1.4269    0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3653   -1.8749    0.6518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4996    1.2754   -0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4554    2.1142    1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8181    2.9676    0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2730    0.5158    1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864    1.6110   -0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0970    2.7420   -0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0942    4.7706   -0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2870    2.7308    0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973   -1.8572    1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2915   -3.2448    1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6023   -3.4670    2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7952    0.1831    1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8764    1.6135    1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8753   -0.9539    0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0860   -1.8214   -1.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5628   -1.9021   -4.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3605   -1.7650   -3.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0406   -3.9490   -3.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1230   -1.7131   -1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8859   -3.7030    0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3808   -1.7675    1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0082   -1.3301    1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 16 24  1  0
 24 25  1  0
 25 26  2  0
  6 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33  5  1  0
 26  8  1  0
 25 12  1  0
 23 17  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  0
  6 39  1  0
  9 40  1  0
 11 41  1  0
 15 42  1  0
 18 43  1  0
 19 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 26 48  1  0
 28 49  1  0
 29 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
M  END


  Mrv0541 05061309432D          

 34 37  0  0  0  0            999 V2000
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
 10  1  1  0  0  0  0
 11  2  2  0  0  0  0
 11  3  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  6  1  0  0  0  0
 15  8  1  0  0  0  0
 16  8  2  0  0  0  0
 16 11  1  0  0  0  0
 17  7  2  0  0  0  0
 18  9  1  0  0  0  0
 19 14  2  0  0  0  0
 19 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24  9  1  0  0  0  0
 25 10  2  0  0  0  0
 26 12  1  0  0  0  0
 27 14  1  0  0  0  0
 28 15  2  0  0  0  0
 29 20  1  0  0  0  0
 30 21  1  0  0  0  0
 31 10  1  0  0  0  0
 31 22  1  0  0  0  0
 32 13  1  0  0  0  0
 32 23  1  0  0  0  0
 33 16  1  0  0  0  0
 33 17  1  0  0  0  0
 34 18  1  0  0  0  0
 34 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037341

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1C(O)C(O)C(CO)OC1OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H22O11/c1-10(25)31-22-21(30)20(29)18(9-24)34-23(22)32-13-6-14(27)19-15(28)8-16(33-17(19)7-13)11-2-4-12(26)5-3-11/h2-8,18,20-24,26-27,29-30H,9H2,1H3

> <INCHI_KEY>
LGPATLKJAZAUNQ-UHFFFAOYSA-N

> <FORMULA>
C23H22O11

> <MOLECULAR_WEIGHT>
474.4142

> <EXACT_MASS>
474.116211546

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
46.408524601928434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
0.8797464506666666

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.933481335303277

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.305532544479506

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092989606643

> <JCHEM_POLAR_SURFACE_AREA>
172.20999999999998

> <JCHEM_REFRACTIVITY>
114.20979999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.24e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037341
     RDKit          3D
Apigenin 7-O-(2''-O-acetylglucoside)
 56 59  0  0  0  0  0  0  0  0999 V2000
   -6.9216    1.9563    0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5552    1.4357    0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9483    1.7963    1.9072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9029    0.5588    0.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6033    0.0732    0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6943    0.5100   -0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4102    0.0694   -0.4958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2804    0.8222   -0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2129    2.1887   -0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9443    2.9172   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9564    4.3012   -0.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0883    2.2315    0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2578    2.9101    0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2944    4.1636    0.3728 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3833    2.1632    0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3156    0.7927    0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4911    0.0023    1.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3516   -1.3665    1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4266   -2.1543    1.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6603   -1.6246    1.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7342   -2.4726    2.1056 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8281   -0.2644    1.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7245    0.5386    1.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1605    0.2298    0.5933 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0553    0.8535    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8990    0.1397    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0352   -0.0920   -2.0354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0949   -1.4705   -1.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3872   -2.1118   -3.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4244   -3.4905   -3.0976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0777   -1.9799   -0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9191   -3.3750   -0.8814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6802   -1.4269    0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3653   -1.8749    0.6518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4996    1.2754   -0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4554    2.1142    1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8181    2.9676    0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2730    0.5158    1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864    1.6110   -0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0970    2.7420   -0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0942    4.7706   -0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2870    2.7308    0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973   -1.8572    1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2915   -3.2448    1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6023   -3.4670    2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7952    0.1831    1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8764    1.6135    1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8753   -0.9539    0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0860   -1.8214   -1.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5628   -1.9021   -4.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3605   -1.7650   -3.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0406   -3.9490   -3.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1230   -1.7131   -1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8859   -3.7030    0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3808   -1.7675    1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0082   -1.3301    1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 16 24  1  0
 24 25  1  0
 25 26  2  0
  6 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33  5  1  0
 26  8  1  0
 25 12  1  0
 23 17  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  0
  6 39  1  0
  9 40  1  0
 11 41  1  0
 15 42  1  0
 18 43  1  0
 19 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 26 48  1  0
 28 49  1  0
 29 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   0.000   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       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2    4   11                                                       
CONECT    3    5   11                                                       
CONECT    4    2   12                                                       
CONECT    5    3   12                                                       
CONECT    6   13   14                                                       
CONECT    7   13   17                                                       
CONECT    8   15   16                                                       
CONECT    9   18   24                                                       
CONECT   10    1   25   31                                                  
CONECT   11    2    3   16                                                  
CONECT   12    4    5   26                                                  
CONECT   13    6    7   32                                                  
CONECT   14    6   19   27                                                  
CONECT   15    8   19   28                                                  
CONECT   16    8   11   33                                                  
CONECT   17    7   19   33                                                  
CONECT   18    9   20   34                                                  
CONECT   19   14   15   17                                                  
CONECT   20   18   21   29                                                  
CONECT   21   20   22   30                                                  
CONECT   22   21   23   31                                                  
CONECT   23   22   32   34                                                  
CONECT   24    9                                                            
CONECT   25   10                                                            
CONECT   26   12                                                            
CONECT   27   14                                                            
CONECT   28   15                                                            
CONECT   29   20                                                            
CONECT   30   21                                                            
CONECT   31   10   22                                                       
CONECT   32   13   23                                                       
CONECT   33   16   17                                                       
CONECT   34   18   23                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0037341
HETATM    1  C1  UNL     1      -6.922   1.956   0.584  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.555   1.436   0.863  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.948   1.796   1.907  1.00  0.00           O  
HETATM    4  O2  UNL     1      -4.903   0.559   0.019  1.00  0.00           O  
HETATM    5  C3  UNL     1      -3.603   0.073   0.299  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.694   0.510  -0.831  1.00  0.00           C  
HETATM    7  O3  UNL     1      -1.410   0.069  -0.496  1.00  0.00           O  
HETATM    8  C5  UNL     1      -0.280   0.822  -0.273  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.213   2.189  -0.344  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.944   2.917  -0.113  1.00  0.00           C  
HETATM   11  O4  UNL     1       0.956   4.301  -0.199  1.00  0.00           O  
HETATM   12  C8  UNL     1       2.088   2.232   0.207  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.258   2.910   0.445  1.00  0.00           C  
HETATM   14  O5  UNL     1       3.294   4.164   0.373  1.00  0.00           O  
HETATM   15  C10 UNL     1       4.383   2.163   0.763  1.00  0.00           C  
HETATM   16  C11 UNL     1       4.316   0.793   0.835  1.00  0.00           C  
HETATM   17  C12 UNL     1       5.491   0.002   1.168  1.00  0.00           C  
HETATM   18  C13 UNL     1       5.352  -1.366   1.217  1.00  0.00           C  
HETATM   19  C14 UNL     1       6.427  -2.154   1.526  1.00  0.00           C  
HETATM   20  C15 UNL     1       7.660  -1.625   1.794  1.00  0.00           C  
HETATM   21  O6  UNL     1       8.734  -2.473   2.106  1.00  0.00           O  
HETATM   22  C16 UNL     1       7.828  -0.264   1.752  1.00  0.00           C  
HETATM   23  C17 UNL     1       6.724   0.539   1.436  1.00  0.00           C  
HETATM   24  O7  UNL     1       3.161   0.230   0.593  1.00  0.00           O  
HETATM   25  C18 UNL     1       2.055   0.854   0.287  1.00  0.00           C  
HETATM   26  C19 UNL     1       0.899   0.140   0.055  1.00  0.00           C  
HETATM   27  O8  UNL     1      -3.035  -0.092  -2.035  1.00  0.00           O  
HETATM   28  C20 UNL     1      -3.095  -1.471  -1.951  1.00  0.00           C  
HETATM   29  C21 UNL     1      -3.387  -2.112  -3.288  1.00  0.00           C  
HETATM   30  O9  UNL     1      -3.424  -3.491  -3.098  1.00  0.00           O  
HETATM   31  C22 UNL     1      -4.078  -1.980  -0.939  1.00  0.00           C  
HETATM   32  O10 UNL     1      -3.919  -3.375  -0.881  1.00  0.00           O  
HETATM   33  C23 UNL     1      -3.680  -1.427   0.412  1.00  0.00           C  
HETATM   34  O11 UNL     1      -2.365  -1.875   0.652  1.00  0.00           O  
HETATM   35  H1  UNL     1      -7.500   1.275  -0.048  1.00  0.00           H  
HETATM   36  H2  UNL     1      -7.455   2.114   1.541  1.00  0.00           H  
HETATM   37  H3  UNL     1      -6.818   2.968   0.108  1.00  0.00           H  
HETATM   38  H4  UNL     1      -3.273   0.516   1.256  1.00  0.00           H  
HETATM   39  H5  UNL     1      -2.686   1.611  -0.899  1.00  0.00           H  
HETATM   40  H6  UNL     1      -1.097   2.742  -0.593  1.00  0.00           H  
HETATM   41  H7  UNL     1       0.094   4.771  -0.436  1.00  0.00           H  
HETATM   42  H8  UNL     1       5.287   2.731   0.944  1.00  0.00           H  
HETATM   43  H9  UNL     1       4.397  -1.857   1.015  1.00  0.00           H  
HETATM   44  H10 UNL     1       6.292  -3.245   1.558  1.00  0.00           H  
HETATM   45  H11 UNL     1       8.602  -3.467   2.133  1.00  0.00           H  
HETATM   46  H12 UNL     1       8.795   0.183   1.960  1.00  0.00           H  
HETATM   47  H13 UNL     1       6.876   1.613   1.407  1.00  0.00           H  
HETATM   48  H14 UNL     1       0.875  -0.954   0.119  1.00  0.00           H  
HETATM   49  H15 UNL     1      -2.086  -1.821  -1.645  1.00  0.00           H  
HETATM   50  H16 UNL     1      -2.563  -1.902  -4.001  1.00  0.00           H  
HETATM   51  H17 UNL     1      -4.360  -1.765  -3.708  1.00  0.00           H  
HETATM   52  H18 UNL     1      -4.041  -3.949  -3.712  1.00  0.00           H  
HETATM   53  H19 UNL     1      -5.123  -1.713  -1.182  1.00  0.00           H  
HETATM   54  H20 UNL     1      -3.886  -3.703   0.052  1.00  0.00           H  
HETATM   55  H21 UNL     1      -4.381  -1.768   1.176  1.00  0.00           H  
HETATM   56  H22 UNL     1      -2.008  -1.330   1.403  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   33   38
CONECT    6    7   27   39
CONECT    7    8
CONECT    8    9    9   26
CONECT    9   10   40
CONECT   10   11   12   12
CONECT   11   41
CONECT   12   13   25
CONECT   13   14   14   15
CONECT   15   16   16   42
CONECT   16   17   24
CONECT   17   18   18   23
CONECT   18   19   43
CONECT   19   20   20   44
CONECT   20   21   22
CONECT   21   45
CONECT   22   23   23   46
CONECT   23   47
CONECT   24   25
CONECT   25   26   26
CONECT   26   48
CONECT   27   28
CONECT   28   29   31   49
CONECT   29   30   50   51
CONECT   30   52
CONECT   31   32   33   53
CONECT   32   54
CONECT   33   34   55
CONECT   34   56
END

HMDB0037341
     RDKit          3D
Apigenin 7-O-(2''-O-acetylglucoside)
 56 59  0  0  0  0  0  0  0  0999 V2000
   -6.9216    1.9563    0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5552    1.4357    0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9483    1.7963    1.9072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9029    0.5588    0.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6033    0.0732    0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6943    0.5100   -0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4102    0.0694   -0.4958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2804    0.8222   -0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2129    2.1887   -0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9443    2.9172   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9564    4.3012   -0.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0883    2.2315    0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2578    2.9101    0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2944    4.1636    0.3728 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3833    2.1632    0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3156    0.7927    0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4911    0.0023    1.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3516   -1.3665    1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4266   -2.1543    1.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6603   -1.6246    1.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7342   -2.4726    2.1056 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8281   -0.2644    1.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7245    0.5386    1.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1605    0.2298    0.5933 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0553    0.8535    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8990    0.1397    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0352   -0.0920   -2.0354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0949   -1.4705   -1.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3872   -2.1118   -3.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4244   -3.4905   -3.0976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0777   -1.9799   -0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9191   -3.3750   -0.8814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6802   -1.4269    0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3653   -1.8749    0.6518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4996    1.2754   -0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4554    2.1142    1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8181    2.9676    0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2730    0.5158    1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864    1.6110   -0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0970    2.7420   -0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0942    4.7706   -0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2870    2.7308    0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973   -1.8572    1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2915   -3.2448    1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6023   -3.4670    2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7952    0.1831    1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8764    1.6135    1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8753   -0.9539    0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0860   -1.8214   -1.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5628   -1.9021   -4.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3605   -1.7650   -3.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0406   -3.9490   -3.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1230   -1.7131   -1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8859   -3.7030    0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3808   -1.7675    1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0082   -1.3301    1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 16 24  1  0
 24 25  1  0
 25 26  2  0
  6 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33  5  1  0
 26  8  1  0
 25 12  1  0
 23 17  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  0
  6 39  1  0
  9 40  1  0
 11 41  1  0
 15 42  1  0
 18 43  1  0
 19 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 26 48  1  0
 28 49  1  0
 29 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Apigenin 7-(2''-acetylglucoside)	HMDB
4,5-Dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl acetic acid	Generator

Chemical Formula

C₂₃H₂₂O₁₁

Average Molecular Weight

474.4142

Monoisotopic Molecular Weight

474.116211546

IUPAC Name

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

Traditional Name

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

CAS Registry Number

75357-75-4

SMILES

CC(=O)OC1C(O)C(O)C(CO)OC1OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C23H22O11/c1-10(25)31-22-21(30)20(29)18(9-24)34-23(22)32-13-6-14(27)19-15(28)8-16(33-17(19)7-13)11-2-4-12(26)5-3-11/h2-8,18,20-24,26-27,29-30H,9H2,1H3

InChI Key

LGPATLKJAZAUNQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Chromone
Glycosyl compound
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Pyran
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Monocarboxylic acid or derivatives
Primary alcohol
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

Extracellular (HMDB: HMDB0037341)
Cytoplasm (HMDB: HMDB0037341)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037341)

Source

Exogenous

Exogenous (HMDB: HMDB0037341)

Food

Food (HMDB: HMDB0037341)

Herb and spice

Herb

German camomile (FooDB: FOOD00107)

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0037341)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037341)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.42 g/L	ALOGPS
logP	1.29	ALOGPS
logP	0.88	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	8.31	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	172.21 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	114.21 m³·mol⁻¹	ChemAxon
Polarizability	46.41 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	202.526	30932474
DeepCCS	[M-H]-	200.131	30932474
DeepCCS	[M-2H]-	233.014	30932474
DeepCCS	[M+Na]+	209.274	30932474
AllCCS	[M+H]+	209.0	32859911
AllCCS	[M+H-H2O]+	206.7	32859911
AllCCS	[M+NH4]+	211.0	32859911
AllCCS	[M+Na]+	211.6	32859911
AllCCS	[M-H]-	206.5	32859911
AllCCS	[M+Na-2H]-	207.1	32859911
AllCCS	[M+HCOO]-	208.0	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.	5.45 minutes	32390414
Predicted by Siyang on May 30, 2022	11.5983 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.66 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	68.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2147.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	195.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	129.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	163.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	114.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	399.2 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	393.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	301.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	793.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	428.0 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	1504.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	301.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	295.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	328.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	255.0 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	166.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Apigenin 7-O-(2''-O-acetylglucoside)	CC(=O)OC1C(O)C(O)C(CO)OC1OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=C(O)C=C1	5457.2	Standard polar	33892256
Apigenin 7-O-(2''-O-acetylglucoside)	CC(=O)OC1C(O)C(O)C(CO)OC1OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=C(O)C=C1	4194.6	Standard non polar	33892256
Apigenin 7-O-(2''-O-acetylglucoside)	CC(=O)OC1C(O)C(O)C(CO)OC1OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=C(O)C=C1	4582.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Apigenin 7-O-(2''-O-acetylglucoside),1TMS,isomer #1	CC(=O)OC1C(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)OC(CO)C(O)C1O[Si](C)(C)C	4374.2	Semi standard non polar	33892256
Apigenin 7-O-(2''-O-acetylglucoside),1TMS,isomer #2	CC(=O)OC1C(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)OC(CO)C(O[Si](C)(C)C)C1O	4363.4	Semi standard non polar	33892256
Apigenin 7-O-(2''-O-acetylglucoside),1TMS,isomer #3	CC(=O)OC1C(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)OC(CO[Si](C)(C)C)C(O)C1O	4357.4	Semi standard non polar	33892256
Apigenin 7-O-(2''-O-acetylglucoside),1TMS,isomer #4	CC(=O)OC1C(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)OC(CO)C(O)C1O	4340.5	Semi standard non polar	33892256
Apigenin 7-O-(2''-O-acetylglucoside),1TMS,isomer #5	CC(=O)OC1C(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)OC(CO)C(O)C1O	4368.4	Semi standard non polar	33892256
Apigenin 7-O-(2''-O-acetylglucoside),2TMS,isomer #1	CC(=O)OC1C(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)OC(CO)C(O)C1O[Si](C)(C)C	4210.6	Semi standard non polar	33892256
Apigenin 7-O-(2''-O-acetylglucoside),2TMS,isomer #10	CC(=O)OC1C(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)OC(CO)C(O)C1O	4228.2	Semi standard non polar	33892256
Apigenin 7-O-(2''-O-acetylglucoside),2TMS,isomer #2	CC(=O)OC1C(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)OC(CO)C(O)C1O[Si](C)(C)C	4251.6	Semi standard non polar	33892256
Apigenin 7-O-(2''-O-acetylglucoside),2TMS,isomer #3	CC(=O)OC1C(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4278.2	Semi standard non polar	33892256
Apigenin 7-O-(2''-O-acetylglucoside),2TMS,isomer #4	CC(=O)OC1C(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)OC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4259.0	Semi standard non polar	33892256
Apigenin 7-O-(2''-O-acetylglucoside),2TMS,isomer #5	CC(=O)OC1C(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)OC(CO)C(O[Si](C)(C)C)C1O	4198.5	Semi standard non polar	33892256
Apigenin 7-O-(2''-O-acetylglucoside),2TMS,isomer #6	CC(=O)OC1C(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)OC(CO)C(O[Si](C)(C)C)C1O	4232.7	Semi standard non polar	33892256
Apigenin 7-O-(2''-O-acetylglucoside),2TMS,isomer #7	CC(=O)OC1C(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4298.7	Semi standard non polar	33892256
Apigenin 7-O-(2''-O-acetylglucoside),2TMS,isomer #8	CC(=O)OC1C(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)OC(CO[Si](C)(C)C)C(O)C1O	4219.2	Semi standard non polar	33892256
Apigenin 7-O-(2''-O-acetylglucoside),2TMS,isomer #9	CC(=O)OC1C(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)OC(CO[Si](C)(C)C)C(O)C1O	4247.9	Semi standard non polar	33892256
Apigenin 7-O-(2''-O-acetylglucoside),3TMS,isomer #1	CC(=O)OC1C(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)OC(CO)C(O)C1O[Si](C)(C)C	4151.3	Semi standard non polar	33892256
Apigenin 7-O-(2''-O-acetylglucoside),3TMS,isomer #10	CC(=O)OC1C(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)OC(CO[Si](C)(C)C)C(O)C1O	4140.5	Semi standard non polar	33892256
Apigenin 7-O-(2''-O-acetylglucoside),3TMS,isomer #2	CC(=O)OC1C(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4147.1	Semi standard non polar	33892256
Apigenin 7-O-(2''-O-acetylglucoside),3TMS,isomer #3	CC(=O)OC1C(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)OC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4116.7	Semi standard non polar	33892256
Apigenin 7-O-(2''-O-acetylglucoside),3TMS,isomer #4	CC(=O)OC1C(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4166.5	Semi standard non polar	33892256
Apigenin 7-O-(2''-O-acetylglucoside),3TMS,isomer #5	CC(=O)OC1C(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)OC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4149.7	Semi standard non polar	33892256
Apigenin 7-O-(2''-O-acetylglucoside),3TMS,isomer #6	CC(=O)OC1C(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4221.8	Semi standard non polar	33892256
Apigenin 7-O-(2''-O-acetylglucoside),3TMS,isomer #7	CC(=O)OC1C(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)OC(CO)C(O[Si](C)(C)C)C1O	4140.8	Semi standard non polar	33892256
Apigenin 7-O-(2''-O-acetylglucoside),3TMS,isomer #8	CC(=O)OC1C(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4166.1	Semi standard non polar	33892256
Apigenin 7-O-(2''-O-acetylglucoside),3TMS,isomer #9	CC(=O)OC1C(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4187.1	Semi standard non polar	33892256
Apigenin 7-O-(2''-O-acetylglucoside),4TMS,isomer #1	CC(=O)OC1C(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4122.7	Semi standard non polar	33892256
Apigenin 7-O-(2''-O-acetylglucoside),4TMS,isomer #2	CC(=O)OC1C(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)OC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4097.1	Semi standard non polar	33892256
Apigenin 7-O-(2''-O-acetylglucoside),4TMS,isomer #3	CC(=O)OC1C(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4122.2	Semi standard non polar	33892256
Apigenin 7-O-(2''-O-acetylglucoside),4TMS,isomer #4	CC(=O)OC1C(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4159.2	Semi standard non polar	33892256
Apigenin 7-O-(2''-O-acetylglucoside),4TMS,isomer #5	CC(=O)OC1C(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4137.0	Semi standard non polar	33892256
Apigenin 7-O-(2''-O-acetylglucoside),5TMS,isomer #1	CC(=O)OC1C(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4099.6	Semi standard non polar	33892256
Apigenin 7-O-(2''-O-acetylglucoside),1TBDMS,isomer #1	CC(=O)OC1C(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4635.0	Semi standard non polar	33892256
Apigenin 7-O-(2''-O-acetylglucoside),1TBDMS,isomer #2	CC(=O)OC1C(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O	4625.7	Semi standard non polar	33892256
Apigenin 7-O-(2''-O-acetylglucoside),1TBDMS,isomer #3	CC(=O)OC1C(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O	4602.0	Semi standard non polar	33892256
Apigenin 7-O-(2''-O-acetylglucoside),1TBDMS,isomer #4	CC(=O)OC1C(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)OC(CO)C(O)C1O	4565.6	Semi standard non polar	33892256
Apigenin 7-O-(2''-O-acetylglucoside),1TBDMS,isomer #5	CC(=O)OC1C(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)OC(CO)C(O)C1O	4601.7	Semi standard non polar	33892256
Apigenin 7-O-(2''-O-acetylglucoside),2TBDMS,isomer #1	CC(=O)OC1C(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4692.9	Semi standard non polar	33892256
Apigenin 7-O-(2''-O-acetylglucoside),2TBDMS,isomer #10	CC(=O)OC1C(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)OC(CO)C(O)C1O	4709.9	Semi standard non polar	33892256
Apigenin 7-O-(2''-O-acetylglucoside),2TBDMS,isomer #2	CC(=O)OC1C(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4722.8	Semi standard non polar	33892256
Apigenin 7-O-(2''-O-acetylglucoside),2TBDMS,isomer #3	CC(=O)OC1C(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4720.8	Semi standard non polar	33892256
Apigenin 7-O-(2''-O-acetylglucoside),2TBDMS,isomer #4	CC(=O)OC1C(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4706.6	Semi standard non polar	33892256
Apigenin 7-O-(2''-O-acetylglucoside),2TBDMS,isomer #5	CC(=O)OC1C(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O	4678.2	Semi standard non polar	33892256
Apigenin 7-O-(2''-O-acetylglucoside),2TBDMS,isomer #6	CC(=O)OC1C(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O	4706.2	Semi standard non polar	33892256
Apigenin 7-O-(2''-O-acetylglucoside),2TBDMS,isomer #7	CC(=O)OC1C(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4739.8	Semi standard non polar	33892256
Apigenin 7-O-(2''-O-acetylglucoside),2TBDMS,isomer #8	CC(=O)OC1C(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O	4662.3	Semi standard non polar	33892256
Apigenin 7-O-(2''-O-acetylglucoside),2TBDMS,isomer #9	CC(=O)OC1C(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O	4705.6	Semi standard non polar	33892256
Apigenin 7-O-(2''-O-acetylglucoside),3TBDMS,isomer #1	CC(=O)OC1C(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4882.7	Semi standard non polar	33892256
Apigenin 7-O-(2''-O-acetylglucoside),3TBDMS,isomer #10	CC(=O)OC1C(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O	4845.2	Semi standard non polar	33892256
Apigenin 7-O-(2''-O-acetylglucoside),3TBDMS,isomer #2	CC(=O)OC1C(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4825.4	Semi standard non polar	33892256
Apigenin 7-O-(2''-O-acetylglucoside),3TBDMS,isomer #3	CC(=O)OC1C(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4811.6	Semi standard non polar	33892256
Apigenin 7-O-(2''-O-acetylglucoside),3TBDMS,isomer #4	CC(=O)OC1C(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4859.1	Semi standard non polar	33892256
Apigenin 7-O-(2''-O-acetylglucoside),3TBDMS,isomer #5	CC(=O)OC1C(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4833.9	Semi standard non polar	33892256
Apigenin 7-O-(2''-O-acetylglucoside),3TBDMS,isomer #6	CC(=O)OC1C(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4860.6	Semi standard non polar	33892256
Apigenin 7-O-(2''-O-acetylglucoside),3TBDMS,isomer #7	CC(=O)OC1C(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O	4870.5	Semi standard non polar	33892256
Apigenin 7-O-(2''-O-acetylglucoside),3TBDMS,isomer #8	CC(=O)OC1C(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4836.6	Semi standard non polar	33892256
Apigenin 7-O-(2''-O-acetylglucoside),3TBDMS,isomer #9	CC(=O)OC1C(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4861.9	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 - Apigenin 7-O-(2''-O-acetylglucoside) GC-MS (Non-derivatized) - 70eV, Positive	splash10-0abc-9222400000-8b1114e641789827ab46	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apigenin 7-O-(2''-O-acetylglucoside) GC-MS (3 TMS) - 70eV, Positive	splash10-004i-9220007000-c92a1bfc9472b21249dd	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apigenin 7-O-(2''-O-acetylglucoside) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-O-(2''-O-acetylglucoside) 10V, Positive-QTOF	splash10-00di-1080900000-647b19e1c5d2497eda5c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-O-(2''-O-acetylglucoside) 20V, Positive-QTOF	splash10-00di-0090100000-3e803086e98b55a934fb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-O-(2''-O-acetylglucoside) 40V, Positive-QTOF	splash10-00dl-3290000000-f4ffd757567368c7d713	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-O-(2''-O-acetylglucoside) 10V, Negative-QTOF	splash10-0avi-4041900000-3b2122fd99934f2a893e	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-O-(2''-O-acetylglucoside) 20V, Negative-QTOF	splash10-066r-7091300000-9365cde24f1c66802b6e	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-O-(2''-O-acetylglucoside) 40V, Negative-QTOF	splash10-0aor-9150000000-c36a240b4bf232bfaf63	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-O-(2''-O-acetylglucoside) 10V, Positive-QTOF	splash10-004i-0000900000-391c5d35225c1c4b8bf6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-O-(2''-O-acetylglucoside) 20V, Positive-QTOF	splash10-004i-0000900000-391c5d35225c1c4b8bf6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-O-(2''-O-acetylglucoside) 40V, Positive-QTOF	splash10-0a6r-0609600000-480c09de68e61de7a15a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-O-(2''-O-acetylglucoside) 10V, Negative-QTOF	splash10-00di-0000900000-e3a86ec2cbd2d68dee5e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-O-(2''-O-acetylglucoside) 20V, Negative-QTOF	splash10-00di-0000900000-f0f3d8511a79359cd890	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-O-(2''-O-acetylglucoside) 40V, Negative-QTOF	splash10-0a4i-0905300000-2fbeb13b9943f6614c78	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

FDB016363

KNApSAcK ID

C00004176

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

73829943

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.. .

Enzymes

Enzyme Details

1. Liver carboxylesterase 1

General function:: Lipid transport and metabolism
Specific function:: Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acyl-CoA ester. Hydrolyzes the methyl ester group of cocaine to form benzoylecgonine. Catalyzes the transesterification of cocaine to form cocaethylene. Displays fatty acid ethyl ester synthase activity, catalyzing the ethyl esterification of oleic acid to ethyloleate.
Gene Name:: CES1
Uniprot ID:: P23141
Molecular weight:: 62520.62

Reactions

Apigenin 7-O-(2''-O-acetylglucoside) → Cosmosiin	details
2'',3''-Diacetylcosmosiin → Apigenin 7-O-(2''-O-acetylglucoside)	details

Showing metabocard for Apigenin 7-O-(2''-O-acetylglucoside) (HMDB0037341)

MOL for HMDB0037341 (Apigenin 7-O-(2''-O-acetylglucoside))

3D MOL for HMDB0037341 (Apigenin 7-O-(2''-O-acetylglucoside))

3D SDF for HMDB0037341 (Apigenin 7-O-(2''-O-acetylglucoside))

3D-SDF for HMDB0037341 (Apigenin 7-O-(2''-O-acetylglucoside))

PDB for HMDB0037341 (Apigenin 7-O-(2''-O-acetylglucoside))

3D PDB for HMDB0037341 (Apigenin 7-O-(2''-O-acetylglucoside))

SMILES for HMDB0037341 (Apigenin 7-O-(2''-O-acetylglucoside))

INCHI for HMDB0037341 (Apigenin 7-O-(2''-O-acetylglucoside))

Structure for HMDB0037341 (Apigenin 7-O-(2''-O-acetylglucoside))

3D Structure for HMDB0037341 (Apigenin 7-O-(2''-O-acetylglucoside))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions