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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-10-08 18:33:42 UTC

Update Date

2022-03-07 03:18:17 UTC

HMDB ID

HMDB0240480

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Apigenin 7-glucuronide

Description

Apigenin 7-glucuronide belongs to the class of organic compounds known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position. Apigenin 7-glucuronide is found, on average, in the highest concentration within globe artichokes (Cynara scolymus). This could make apigenin 7-glucuronide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Apigenin 7-glucuronide.

Structure

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


  Mrv1652310081920332D          

 37 40  0  0  1  0            999 V2000
    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
    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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  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
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    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
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 12  7  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  6  2  0  0  0  0
 15 11  2  0  0  0  0
 15 12  1  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 19 20  1  1  0  0  0
 21 18  1  0  0  0  0
 22  9  1  0  0  0  0
 23 11  1  0  0  0  0
 24 12  2  0  0  0  0
 16 25  1  6  0  0  0
 17 26  1  1  0  0  0
 18 27  1  1  0  0  0
 28 20  2  0  0  0  0
 29 20  1  0  0  0  0
 30 10  1  0  0  0  0
 21 30  1  6  0  0  0
 31 13  1  0  0  0  0
 31 14  1  0  0  0  0
 32 19  1  0  0  0  0
 32 21  1  0  0  0  0
 16 33  1  1  0  0  0
 17 34  1  6  0  0  0
 18 35  1  6  0  0  0
 19 36  1  1  0  0  0
 21 37  1  1  0  0  0
M  END

HMDB0240480
     RDKit          3D
Apigenin 7-glucuronide
 50 53  0  0  0  0  0  0  0  0999 V2000
    4.7735    4.0348    0.4120 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5692    3.0752   -0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8715    3.2107   -1.7031 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081    1.8353    0.1770 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8234    0.8484   -0.7645 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397   -0.1084   -0.2093 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4927   -1.0154   -1.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1803   -1.3091   -1.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9154   -2.2385   -2.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.6070   -2.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5744   -3.5375   -3.7573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4332   -1.9933   -2.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7497   -2.2816   -2.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0507   -3.1119   -3.2688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7303   -1.6077   -1.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4449   -0.6817   -0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4959    0.0232    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8279   -0.2016   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8100    0.4826    0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4530    1.4030    1.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3859    2.1053    2.2891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1117    1.6337    1.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1498    0.9478    1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1794   -0.4340   -0.4671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2211   -1.0404   -1.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1090   -0.7257   -0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7884   -0.8643    0.8222 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0965   -1.9811    1.2919 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0879    0.1296    1.9223 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7913   -0.4583    2.9719 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    1.2652    1.2951 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2150    2.2453    2.2198 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6629    3.7842   -1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9976    2.0467    0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1869    0.4281    0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7437   -2.7168   -2.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3681   -3.9073   -4.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7573   -1.8591   -1.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1668   -0.9105   -0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8661    0.3157    0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7520    1.7852    3.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8406    2.3609    2.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1048    1.1328    1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2629    0.0158   -0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7565   -1.1400    0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4174   -2.2563    2.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1124    0.5074    2.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976    0.2481    3.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7652    0.8156    0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    2.3071    2.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  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
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31  4  1  0
 26  8  1  0
 25 12  1  0
 23 17  1  0
  3 33  1  0
  4 34  1  1
  6 35  1  1
  9 36  1  0
 11 37  1  0
 15 38  1  0
 18 39  1  0
 19 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 26 44  1  0
 27 45  1  6
 28 46  1  0
 29 47  1  1
 30 48  1  0
 31 49  1  6
 32 50  1  0
M  END


  Mrv1652310081920332D          

 37 40  0  0  1  0            999 V2000
    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
    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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  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
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    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
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 12  7  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  6  2  0  0  0  0
 15 11  2  0  0  0  0
 15 12  1  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 19 20  1  1  0  0  0
 21 18  1  0  0  0  0
 22  9  1  0  0  0  0
 23 11  1  0  0  0  0
 24 12  2  0  0  0  0
 16 25  1  6  0  0  0
 17 26  1  1  0  0  0
 18 27  1  1  0  0  0
 28 20  2  0  0  0  0
 29 20  1  0  0  0  0
 30 10  1  0  0  0  0
 21 30  1  6  0  0  0
 31 13  1  0  0  0  0
 31 14  1  0  0  0  0
 32 19  1  0  0  0  0
 32 21  1  0  0  0  0
 16 33  1  1  0  0  0
 17 34  1  6  0  0  0
 18 35  1  6  0  0  0
 19 36  1  1  0  0  0
 21 37  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0240480

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1

> <INCHI_KEY>
JBFOLLJCGUCDQP-ZFORQUDYSA-N

> <FORMULA>
C21H18O11

> <MOLECULAR_WEIGHT>
446.361

> <EXACT_MASS>
446.084911418

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
41.804929980311336

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
0.7588955783333331

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.29767661727884

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.739209987804226

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686826778068572

> <JCHEM_POLAR_SURFACE_AREA>
183.21

> <JCHEM_REFRACTIVITY>
104.92569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240480
     RDKit          3D
Apigenin 7-glucuronide
 50 53  0  0  0  0  0  0  0  0999 V2000
    4.7735    4.0348    0.4120 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5692    3.0752   -0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8715    3.2107   -1.7031 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081    1.8353    0.1770 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8234    0.8484   -0.7645 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397   -0.1084   -0.2093 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4927   -1.0154   -1.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1803   -1.3091   -1.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9154   -2.2385   -2.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.6070   -2.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5744   -3.5375   -3.7573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4332   -1.9933   -2.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7497   -2.2816   -2.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0507   -3.1119   -3.2688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7303   -1.6077   -1.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4449   -0.6817   -0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4959    0.0232    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8279   -0.2016   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8100    0.4826    0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4530    1.4030    1.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3859    2.1053    2.2891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1117    1.6337    1.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1498    0.9478    1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1794   -0.4340   -0.4671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2211   -1.0404   -1.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1090   -0.7257   -0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7884   -0.8643    0.8222 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0965   -1.9811    1.2919 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0879    0.1296    1.9223 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7913   -0.4583    2.9719 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    1.2652    1.2951 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2150    2.2453    2.2198 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6629    3.7842   -1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9976    2.0467    0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1869    0.4281    0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7437   -2.7168   -2.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3681   -3.9073   -4.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7573   -1.8591   -1.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1668   -0.9105   -0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8661    0.3157    0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7520    1.7852    3.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8406    2.3609    2.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1048    1.1328    1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2629    0.0158   -0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7565   -1.1400    0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4174   -2.2563    2.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1124    0.5074    2.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976    0.2481    3.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7652    0.8156    0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    2.3071    2.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  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
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31  4  1  0
 26  8  1  0
 25 12  1  0
 23 17  1  0
  3 33  1  0
  4 34  1  1
  6 35  1  1
  9 36  1  0
 11 37  1  0
 15 38  1  0
 18 39  1  0
 19 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 26 44  1  0
 27 45  1  6
 28 46  1  0
 29 47  1  1
 30 48  1  0
 31 49  1  6
 32 50  1  0
M  END

HEADER    PROTEIN                                 08-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-19         0                                  
HETATM    1  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   33  H   UNK     0       0.000  -6.160   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.667  -6.160   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.000  -1.540   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.334  -3.850   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.667  -1.540   0.000  0.00  0.00           H+0
CONECT    1    3    8                                                       
CONECT    2    4    8                                                       
CONECT    3    1    9                                                       
CONECT    4    2    9                                                       
CONECT    5   10   11                                                       
CONECT    6   10   14                                                       
CONECT    7   12   13                                                       
CONECT    8    1    2   13                                                  
CONECT    9    3    4   22                                                  
CONECT   10    5    6   30                                                  
CONECT   11    5   15   23                                                  
CONECT   12    7   15   24                                                  
CONECT   13    7    8   31                                                  
CONECT   14    6   15   31                                                  
CONECT   15   11   12   14                                                  
CONECT   16   17   18   25   33                                             
CONECT   17   16   19   26   34                                             
CONECT   18   16   21   27   35                                             
CONECT   19   17   20   32   36                                             
CONECT   20   19   28   29                                                  
CONECT   21   18   30   32   37                                             
CONECT   22    9                                                            
CONECT   23   11                                                            
CONECT   24   12                                                            
CONECT   25   16                                                            
CONECT   26   17                                                            
CONECT   27   18                                                            
CONECT   28   20                                                            
CONECT   29   20                                                            
CONECT   30   10   21                                                       
CONECT   31   13   14                                                       
CONECT   32   19   21                                                       
CONECT   33   16                                                            
CONECT   34   17                                                            
CONECT   35   18                                                            
CONECT   36   19                                                            
CONECT   37   21                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0240480
HETATM    1  O1  UNL     1       4.774   4.035   0.412  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.569   3.075  -0.373  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.871   3.211  -1.703  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.008   1.835   0.177  1.00  0.00           C  
HETATM    5  O3  UNL     1       3.823   0.848  -0.765  1.00  0.00           O  
HETATM    6  C3  UNL     1       2.940  -0.108  -0.209  1.00  0.00           C  
HETATM    7  O4  UNL     1       2.493  -1.015  -1.156  1.00  0.00           O  
HETATM    8  C4  UNL     1       1.180  -1.309  -1.443  1.00  0.00           C  
HETATM    9  C5  UNL     1       0.915  -2.239  -2.416  1.00  0.00           C  
HETATM   10  C6  UNL     1      -0.398  -2.607  -2.782  1.00  0.00           C  
HETATM   11  O5  UNL     1      -0.574  -3.538  -3.757  1.00  0.00           O  
HETATM   12  C7  UNL     1      -1.433  -1.993  -2.119  1.00  0.00           C  
HETATM   13  C8  UNL     1      -2.750  -2.282  -2.401  1.00  0.00           C  
HETATM   14  O6  UNL     1      -3.051  -3.112  -3.269  1.00  0.00           O  
HETATM   15  C9  UNL     1      -3.730  -1.608  -1.676  1.00  0.00           C  
HETATM   16  C10 UNL     1      -3.445  -0.682  -0.707  1.00  0.00           C  
HETATM   17  C11 UNL     1      -4.496   0.023   0.052  1.00  0.00           C  
HETATM   18  C12 UNL     1      -5.828  -0.202  -0.163  1.00  0.00           C  
HETATM   19  C13 UNL     1      -6.810   0.483   0.573  1.00  0.00           C  
HETATM   20  C14 UNL     1      -6.453   1.403   1.535  1.00  0.00           C  
HETATM   21  O7  UNL     1      -7.386   2.105   2.289  1.00  0.00           O  
HETATM   22  C15 UNL     1      -5.112   1.634   1.756  1.00  0.00           C  
HETATM   23  C16 UNL     1      -4.150   0.948   1.019  1.00  0.00           C  
HETATM   24  O8  UNL     1      -2.179  -0.434  -0.467  1.00  0.00           O  
HETATM   25  C17 UNL     1      -1.221  -1.040  -1.121  1.00  0.00           C  
HETATM   26  C18 UNL     1       0.109  -0.726  -0.812  1.00  0.00           C  
HETATM   27  C19 UNL     1       3.788  -0.864   0.822  1.00  0.00           C  
HETATM   28  O9  UNL     1       3.097  -1.981   1.292  1.00  0.00           O  
HETATM   29  C20 UNL     1       4.088   0.130   1.922  1.00  0.00           C  
HETATM   30  O10 UNL     1       4.791  -0.458   2.972  1.00  0.00           O  
HETATM   31  C21 UNL     1       4.866   1.265   1.295  1.00  0.00           C  
HETATM   32  O11 UNL     1       5.215   2.245   2.220  1.00  0.00           O  
HETATM   33  H1  UNL     1       5.663   3.784  -1.998  1.00  0.00           H  
HETATM   34  H2  UNL     1       2.998   2.047   0.631  1.00  0.00           H  
HETATM   35  H3  UNL     1       2.187   0.428   0.367  1.00  0.00           H  
HETATM   36  H4  UNL     1       1.744  -2.717  -2.933  1.00  0.00           H  
HETATM   37  H5  UNL     1      -1.368  -3.907  -4.133  1.00  0.00           H  
HETATM   38  H6  UNL     1      -4.757  -1.859  -1.923  1.00  0.00           H  
HETATM   39  H7  UNL     1      -6.167  -0.910  -0.902  1.00  0.00           H  
HETATM   40  H8  UNL     1      -7.866   0.316   0.415  1.00  0.00           H  
HETATM   41  H9  UNL     1      -7.752   1.785   3.166  1.00  0.00           H  
HETATM   42  H10 UNL     1      -4.841   2.361   2.516  1.00  0.00           H  
HETATM   43  H11 UNL     1      -3.105   1.133   1.196  1.00  0.00           H  
HETATM   44  H12 UNL     1       0.263   0.016  -0.034  1.00  0.00           H  
HETATM   45  H13 UNL     1       4.757  -1.140   0.355  1.00  0.00           H  
HETATM   46  H14 UNL     1       3.417  -2.256   2.179  1.00  0.00           H  
HETATM   47  H15 UNL     1       3.112   0.507   2.291  1.00  0.00           H  
HETATM   48  H16 UNL     1       4.898   0.248   3.664  1.00  0.00           H  
HETATM   49  H17 UNL     1       5.765   0.816   0.812  1.00  0.00           H  
HETATM   50  H18 UNL     1       4.541   2.307   2.940  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   33
CONECT    4    5   31   34
CONECT    5    6
CONECT    6    7   27   35
CONECT    7    8
CONECT    8    9    9   26
CONECT    9   10   36
CONECT   10   11   12   12
CONECT   11   37
CONECT   12   13   25
CONECT   13   14   14   15
CONECT   15   16   16   38
CONECT   16   17   24
CONECT   17   18   18   23
CONECT   18   19   39
CONECT   19   20   20   40
CONECT   20   21   22
CONECT   21   41
CONECT   22   23   23   42
CONECT   23   43
CONECT   24   25
CONECT   25   26   26
CONECT   26   44
CONECT   27   28   29   45
CONECT   28   46
CONECT   29   30   31   47
CONECT   30   48
CONECT   31   32   49
CONECT   32   50
END

HMDB0240480
     RDKit          3D
Apigenin 7-glucuronide
 50 53  0  0  0  0  0  0  0  0999 V2000
    4.7735    4.0348    0.4120 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5692    3.0752   -0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8715    3.2107   -1.7031 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081    1.8353    0.1770 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8234    0.8484   -0.7645 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397   -0.1084   -0.2093 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4927   -1.0154   -1.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1803   -1.3091   -1.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9154   -2.2385   -2.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.6070   -2.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5744   -3.5375   -3.7573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4332   -1.9933   -2.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7497   -2.2816   -2.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0507   -3.1119   -3.2688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7303   -1.6077   -1.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4449   -0.6817   -0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4959    0.0232    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8279   -0.2016   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8100    0.4826    0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4530    1.4030    1.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3859    2.1053    2.2891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1117    1.6337    1.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1498    0.9478    1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1794   -0.4340   -0.4671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2211   -1.0404   -1.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1090   -0.7257   -0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7884   -0.8643    0.8222 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0965   -1.9811    1.2919 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0879    0.1296    1.9223 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7913   -0.4583    2.9719 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    1.2652    1.2951 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2150    2.2453    2.2198 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6629    3.7842   -1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9976    2.0467    0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1869    0.4281    0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7437   -2.7168   -2.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3681   -3.9073   -4.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7573   -1.8591   -1.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1668   -0.9105   -0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8661    0.3157    0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7520    1.7852    3.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8406    2.3609    2.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1048    1.1328    1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2629    0.0158   -0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7565   -1.1400    0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4174   -2.2563    2.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1124    0.5074    2.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976    0.2481    3.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7652    0.8156    0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    2.3071    2.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  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
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31  4  1  0
 26  8  1  0
 25 12  1  0
 23 17  1  0
  3 33  1  0
  4 34  1  1
  6 35  1  1
  9 36  1  0
 11 37  1  0
 15 38  1  0
 18 39  1  0
 19 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 26 44  1  0
 27 45  1  6
 28 46  1  0
 29 47  1  1
 30 48  1  0
 31 49  1  6
 32 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Apigenin-7-O-beta-D-glucuronide	HMDB
Apigenin-7-O-glucuronide	HMDB

Chemical Formula

C₂₁H₁₈O₁₁

Average Molecular Weight

446.361

Monoisotopic Molecular Weight

446.084911418

IUPAC Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]1(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

InChI Identifier

InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1

InChI Key

JBFOLLJCGUCDQP-ZFORQUDYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glucuronides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (FooDB: )

Food

Vegetable

Shoot vegetable

Globe artichoke (FooDB: FOOD00071)

Vegetables (FooDB: )

Cocoa and cocoa product

Cocoa and cocoa products (FooDB: )

Coffee and coffee product

Coffee product

Coffee products (FooDB: )

Tea

Tea products (FooDB: )

Fat and oil

Olive oil (FooDB: )

Fruit

Fruits (FooDB: )

Legumes (FooDB: )

Cereal and cereal product

Cereal product

Whole grain cereal products (FooDB: )

Nut

Nuts (FooDB: )

Beverage

Alcoholic beverage

Red wine (FooDB: )

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.03	ALOGPS
logP	0.76	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	2.74	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	183.21 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	104.93 m³·mol⁻¹	ChemAxon
Polarizability	41.8 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	193.093	30932474
DeepCCS	[M-H]-	191.252	30932474
DeepCCS	[M-2H]-	224.517	30932474
DeepCCS	[M+Na]+	199.665	30932474
AllCCS	[M+H]+	199.0	32859911
AllCCS	[M+H-H2O]+	196.8	32859911
AllCCS	[M+NH4]+	201.1	32859911
AllCCS	[M+Na]+	201.7	32859911
AllCCS	[M-H]-	194.5	32859911
AllCCS	[M+Na-2H]-	194.5	32859911
AllCCS	[M+HCOO]-	194.6	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. Predicted by Afia on May 17, 2022.	5.01 minutes	32390414
Predicted by Siyang on May 30, 2022	10.9909 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.19 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1901.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	208.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	116.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	167.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	116.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	366.7 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	371.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	382.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	697.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	400.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1349.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	270.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	270.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	417.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	301.2 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	230.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Apigenin 7-glucuronide	[H][C@@]1(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	5647.0	Standard polar	33892256
Apigenin 7-glucuronide	[H][C@@]1(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	4044.9	Standard non polar	33892256
Apigenin 7-glucuronide	[H][C@@]1(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	4358.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Apigenin 7-glucuronide,1TMS,isomer #1	C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4196.5	Semi standard non polar	33892256
Apigenin 7-glucuronide,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1	4289.2	Semi standard non polar	33892256
Apigenin 7-glucuronide,1TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	4206.2	Semi standard non polar	33892256
Apigenin 7-glucuronide,1TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O)[C@H]1O	4243.9	Semi standard non polar	33892256
Apigenin 7-glucuronide,1TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)O[C@H](C(=O)O)[C@H]1O	4216.4	Semi standard non polar	33892256
Apigenin 7-glucuronide,1TMS,isomer #6	C[Si](C)(C)O[C@H]1[C@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	4252.3	Semi standard non polar	33892256
Apigenin 7-glucuronide,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	4106.7	Semi standard non polar	33892256
Apigenin 7-glucuronide,2TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4138.6	Semi standard non polar	33892256
Apigenin 7-glucuronide,2TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4099.3	Semi standard non polar	33892256
Apigenin 7-glucuronide,2TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4140.7	Semi standard non polar	33892256
Apigenin 7-glucuronide,2TMS,isomer #13	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O[Si](C)(C)C)[C@H]1O	4126.5	Semi standard non polar	33892256
Apigenin 7-glucuronide,2TMS,isomer #14	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O)[C@H]1O[Si](C)(C)C	4100.3	Semi standard non polar	33892256
Apigenin 7-glucuronide,2TMS,isomer #15	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@@H]1O[Si](C)(C)C	4109.5	Semi standard non polar	33892256
Apigenin 7-glucuronide,2TMS,isomer #2	C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4093.8	Semi standard non polar	33892256
Apigenin 7-glucuronide,2TMS,isomer #3	C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4062.3	Semi standard non polar	33892256
Apigenin 7-glucuronide,2TMS,isomer #4	C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4095.0	Semi standard non polar	33892256
Apigenin 7-glucuronide,2TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1	4144.8	Semi standard non polar	33892256
Apigenin 7-glucuronide,2TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	4138.3	Semi standard non polar	33892256
Apigenin 7-glucuronide,2TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1	4138.3	Semi standard non polar	33892256
Apigenin 7-glucuronide,2TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1	4107.2	Semi standard non polar	33892256
Apigenin 7-glucuronide,2TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1	4147.6	Semi standard non polar	33892256
Apigenin 7-glucuronide,3TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	4096.1	Semi standard non polar	33892256
Apigenin 7-glucuronide,3TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1	4050.1	Semi standard non polar	33892256
Apigenin 7-glucuronide,3TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4067.5	Semi standard non polar	33892256
Apigenin 7-glucuronide,3TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4034.8	Semi standard non polar	33892256
Apigenin 7-glucuronide,3TMS,isomer #13	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4075.6	Semi standard non polar	33892256
Apigenin 7-glucuronide,3TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1	4024.8	Semi standard non polar	33892256
Apigenin 7-glucuronide,3TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1	4039.8	Semi standard non polar	33892256
Apigenin 7-glucuronide,3TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1	4026.9	Semi standard non polar	33892256
Apigenin 7-glucuronide,3TMS,isomer #17	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4047.2	Semi standard non polar	33892256
Apigenin 7-glucuronide,3TMS,isomer #18	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4073.9	Semi standard non polar	33892256
Apigenin 7-glucuronide,3TMS,isomer #19	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4049.9	Semi standard non polar	33892256
Apigenin 7-glucuronide,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4046.1	Semi standard non polar	33892256
Apigenin 7-glucuronide,3TMS,isomer #20	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	4042.0	Semi standard non polar	33892256
Apigenin 7-glucuronide,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4007.2	Semi standard non polar	33892256
Apigenin 7-glucuronide,3TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4057.4	Semi standard non polar	33892256
Apigenin 7-glucuronide,3TMS,isomer #5	C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	3991.9	Semi standard non polar	33892256
Apigenin 7-glucuronide,3TMS,isomer #6	C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4007.2	Semi standard non polar	33892256
Apigenin 7-glucuronide,3TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1	4062.3	Semi standard non polar	33892256
Apigenin 7-glucuronide,3TMS,isomer #8	C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	3991.5	Semi standard non polar	33892256
Apigenin 7-glucuronide,3TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1	4044.9	Semi standard non polar	33892256
Apigenin 7-glucuronide,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4072.0	Semi standard non polar	33892256
Apigenin 7-glucuronide,4TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1	4029.2	Semi standard non polar	33892256
Apigenin 7-glucuronide,4TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4030.1	Semi standard non polar	33892256
Apigenin 7-glucuronide,4TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4053.2	Semi standard non polar	33892256
Apigenin 7-glucuronide,4TMS,isomer #13	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4032.1	Semi standard non polar	33892256
Apigenin 7-glucuronide,4TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1	4021.0	Semi standard non polar	33892256
Apigenin 7-glucuronide,4TMS,isomer #15	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4075.2	Semi standard non polar	33892256
Apigenin 7-glucuronide,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4051.0	Semi standard non polar	33892256
Apigenin 7-glucuronide,4TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4078.3	Semi standard non polar	33892256
Apigenin 7-glucuronide,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4011.0	Semi standard non polar	33892256
Apigenin 7-glucuronide,4TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4036.3	Semi standard non polar	33892256
Apigenin 7-glucuronide,4TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4012.5	Semi standard non polar	33892256
Apigenin 7-glucuronide,4TMS,isomer #7	C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4000.9	Semi standard non polar	33892256
Apigenin 7-glucuronide,4TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3O2)C=C1	4022.7	Semi standard non polar	33892256
Apigenin 7-glucuronide,4TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1	4035.7	Semi standard non polar	33892256
Apigenin 7-glucuronide,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4068.0	Semi standard non polar	33892256
Apigenin 7-glucuronide,5TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4091.4	Semi standard non polar	33892256
Apigenin 7-glucuronide,5TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4067.9	Semi standard non polar	33892256
Apigenin 7-glucuronide,5TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4042.1	Semi standard non polar	33892256
Apigenin 7-glucuronide,5TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3O2)C=C1	4060.7	Semi standard non polar	33892256
Apigenin 7-glucuronide,5TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4066.2	Semi standard non polar	33892256
Apigenin 7-glucuronide,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4087.8	Semi standard non polar	33892256
Apigenin 7-glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4461.2	Semi standard non polar	33892256
Apigenin 7-glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1	4545.1	Semi standard non polar	33892256
Apigenin 7-glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	4538.6	Semi standard non polar	33892256
Apigenin 7-glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O)[C@H]1O	4500.1	Semi standard non polar	33892256
Apigenin 7-glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)O[C@H](C(=O)O)[C@H]1O	4489.3	Semi standard non polar	33892256
Apigenin 7-glucuronide,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	4517.2	Semi standard non polar	33892256
Apigenin 7-glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	4649.6	Semi standard non polar	33892256
Apigenin 7-glucuronide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4648.8	Semi standard non polar	33892256
Apigenin 7-glucuronide,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4607.9	Semi standard non polar	33892256
Apigenin 7-glucuronide,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4650.8	Semi standard non polar	33892256
Apigenin 7-glucuronide,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4582.2	Semi standard non polar	33892256
Apigenin 7-glucuronide,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4563.0	Semi standard non polar	33892256
Apigenin 7-glucuronide,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@@H]1O[Si](C)(C)C(C)(C)C	4582.6	Semi standard non polar	33892256
Apigenin 7-glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4568.0	Semi standard non polar	33892256
Apigenin 7-glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4548.8	Semi standard non polar	33892256
Apigenin 7-glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4575.5	Semi standard non polar	33892256
Apigenin 7-glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1	4668.9	Semi standard non polar	33892256
Apigenin 7-glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	4673.7	Semi standard non polar	33892256
Apigenin 7-glucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1	4606.3	Semi standard non polar	33892256
Apigenin 7-glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C=C3O2)C=C1	4589.3	Semi standard non polar	33892256
Apigenin 7-glucuronide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4619.2	Semi standard non polar	33892256
Apigenin 7-glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](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)[C@H](O)[C@@H](O)[C@@H]1O	4862.0	Semi standard non polar	33892256
Apigenin 7-glucuronide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4831.9	Semi standard non polar	33892256
Apigenin 7-glucuronide,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4803.3	Semi standard non polar	33892256
Apigenin 7-glucuronide,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4781.1	Semi standard non polar	33892256
Apigenin 7-glucuronide,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4799.8	Semi standard non polar	33892256
Apigenin 7-glucuronide,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C=C3O2)C=C1	4728.1	Semi standard non polar	33892256
Apigenin 7-glucuronide,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4753.6	Semi standard non polar	33892256
Apigenin 7-glucuronide,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4740.9	Semi standard non polar	33892256
Apigenin 7-glucuronide,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4741.0	Semi standard non polar	33892256
Apigenin 7-glucuronide,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4778.3	Semi standard non polar	33892256
Apigenin 7-glucuronide,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4734.7	Semi standard non polar	33892256
Apigenin 7-glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4782.5	Semi standard non polar	33892256
Apigenin 7-glucuronide,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C	4705.3	Semi standard non polar	33892256
Apigenin 7-glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4752.1	Semi standard non polar	33892256
Apigenin 7-glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4785.8	Semi standard non polar	33892256
Apigenin 7-glucuronide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4706.3	Semi standard non polar	33892256
Apigenin 7-glucuronide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4734.5	Semi standard non polar	33892256
Apigenin 7-glucuronide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)C=C3O2)C=C1	4825.4	Semi standard non polar	33892256
Apigenin 7-glucuronide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4717.2	Semi standard non polar	33892256
Apigenin 7-glucuronide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C=C3O2)C=C1	4831.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Apigenin 7-glucuronide 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Apigenin 7-glucuronide 10V, Negative-QTOF	splash10-014i-1490300000-e9948a52032c164b4def	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Apigenin 7-glucuronide 20V, Negative-QTOF	splash10-014i-1190000000-160d5020e20943333141	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Apigenin 7-glucuronide 40V, Positive-QTOF	splash10-00di-0090000000-f77ffedf509dd1714521	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Apigenin 7-glucuronide 40V, Negative-QTOF	splash10-014i-2290000000-6027f9072c1b851d6788	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Apigenin 7-glucuronide 20V, Positive-QTOF	splash10-00di-0090000000-bca4e4e237dad3ab7ecb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Apigenin 7-glucuronide 10V, Positive-QTOF	splash10-00dj-0090700000-aeba73a672b1bdbc0b8f	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-glucuronide 10V, Positive-QTOF	splash10-00fs-0080900000-0f51aaefea8797255fd6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-glucuronide 20V, Positive-QTOF	splash10-00di-0090100000-74c7a12d73922f792487	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-glucuronide 40V, Positive-QTOF	splash10-0fkc-2290000000-588d96d35beff115d634	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-glucuronide 10V, Negative-QTOF	splash10-00kb-1152900000-b82f354e27499070b135	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-glucuronide 20V, Negative-QTOF	splash10-014i-1191200000-f634fc812b3d6f3a41c8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-glucuronide 40V, Negative-QTOF	splash10-014i-2290000000-de61aaf14989027ce72e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-glucuronide 10V, Negative-QTOF	splash10-014j-0090600000-aaea534c6c95d07377be	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-glucuronide 20V, Negative-QTOF	splash10-014i-0090000000-0f9cf513153f5787dba6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-glucuronide 40V, Negative-QTOF	splash10-014i-0090000000-74726919fa50baee1637	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-glucuronide 10V, Positive-QTOF	splash10-00dj-0090400000-10e70971051c82d62946	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-glucuronide 20V, Positive-QTOF	splash10-00di-0090000000-60b322ff74af8a765580	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-glucuronide 40V, Positive-QTOF	splash10-00di-0090000000-60b322ff74af8a765580	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

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

FDB000138

KNApSAcK ID

C00004144

Chemspider ID

4477775

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5319484

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

Not Available

Showing metabocard for Apigenin 7-glucuronide (HMDB0240480)

MOL for HMDB0240480 (Apigenin 7-glucuronide)

3D MOL for HMDB0240480 (Apigenin 7-glucuronide)

3D SDF for HMDB0240480 (Apigenin 7-glucuronide)

3D-SDF for HMDB0240480 (Apigenin 7-glucuronide)

PDB for HMDB0240480 (Apigenin 7-glucuronide)

3D PDB for HMDB0240480 (Apigenin 7-glucuronide)

SMILES for HMDB0240480 (Apigenin 7-glucuronide)

INCHI for HMDB0240480 (Apigenin 7-glucuronide)

Structure for HMDB0240480 (Apigenin 7-glucuronide)

3D Structure for HMDB0240480 (Apigenin 7-glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra