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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 20:13:43 UTC

Update Date

2021-09-23 20:13:43 UTC

HMDB ID

HMDB0302734

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Apigenin 7-(6''-O-acetyl)-glucoside

Description

Apigenin 7-(6''-o-acetyl)-glucoside is a member of the class of compounds known as flavonoid-7-o-glycosides. Flavonoid-7-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Apigenin 7-(6''-o-acetyl)-glucoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Apigenin 7-(6''-o-acetyl)-glucoside can be found in german camomile, which makes apigenin 7-(6''-o-acetyl)-glucoside a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241220402D          

 34 37  0  0  0  0            999 V2000
   -3.4768   -1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4768   -3.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623   -2.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -1.4432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -3.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334   -2.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -3.9183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4768   -3.9183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245   -0.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913   -2.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9452   -0.0149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3774    0.6878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2021    0.6649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5946   -0.0607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1625   -0.7634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3378   -0.7405    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5550   -1.4891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4193   -0.0836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6343    1.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9849    1.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9057   -1.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6222    3.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625    2.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4171    2.1162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0480    3.3983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2 19  1  0  0  0  0
 19  3  2  0  0  0  0
  3  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  2  0  0  0  0
  4  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 12 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  7 16  2  0  0  0  0
 15 18  1  0  0  0  0
  3 17  1  0  0  0  0
  2 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 29  1  1  0  0  0
 22 23  1  0  0  0  0
 22 28  1  6  0  0  0
 23 24  1  0  0  0  0
 23 27  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  1  6  0  0  0
 29 33  1  0  0  0  0
 25 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  END

HMDB0302734
     RDKit          3D
Apigenin 7-(6''-O-acetyl)-glucoside
 56 59  0  0  0  0  0  0  0  0999 V2000
    8.0655   -1.3635    1.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6422   -0.9889    1.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7863   -1.8645    1.4292 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2382    0.2468    2.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9080    0.6572    2.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1377    0.5663    1.0395 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8059    0.9603    1.1726 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1416    0.5609    0.0087 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7867    0.8044    0.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755   -0.0317   -0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1167   -1.3821   -0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2192   -2.2214   -0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -3.5879   -0.7452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5132   -1.7401   -0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6072   -2.5637   -0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4512   -3.7961   -0.8248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8899   -2.0138   -0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9816   -0.6635   -0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3047   -0.0294   -0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4014    1.3469   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6093    2.0005    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7852    1.2937   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0216    1.9403    0.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7076   -0.0508   -0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4778   -0.7188   -0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8913    0.0739   -0.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6731   -0.3894   -0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5686    0.4457   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022    1.3818   -1.1644 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0171    0.9292   -2.2939 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1819    1.1690   -1.3180 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6421    2.0484   -2.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8339    1.4698    0.0175 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1917    1.2232    0.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3364   -1.3551    0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7669   -0.6854    1.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2860   -2.3956    1.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    1.7489    2.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4874    0.0563    3.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1587   -0.4453    0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180   -0.4982   -0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866   -1.7905   -0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1532   -3.9982   -0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7359   -2.6804   -0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4646    1.8759    0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6853    3.0589    0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4362    1.9964    0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6410   -0.6071   -0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4804   -1.7829   -0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7211    1.5074    0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4738    2.4395   -0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8482    1.6748   -2.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3796    0.1116   -1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4108    2.5729   -1.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6570    2.5367    0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7255    2.0675    0.0891 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  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 18 26  1  0
 26 27  1  0
 27 28  2  0
  8 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33  6  1  0
 28 10  1  0
 27 14  1  0
 25 19  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  6
  8 41  1  6
 11 42  1  0
 13 43  1  0
 17 44  1  0
 20 45  1  0
 21 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 28 50  1  0
 29 51  1  1
 30 52  1  0
 31 53  1  6
 32 54  1  0
 33 55  1  1
 34 56  1  0
M  END


  Mrv0541 02241220402D          

 34 37  0  0  0  0            999 V2000
   -3.4768   -1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4768   -3.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623   -2.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -1.4432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -3.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334   -2.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -3.9183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4768   -3.9183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245   -0.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913   -2.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9452   -0.0149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3774    0.6878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2021    0.6649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5946   -0.0607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1625   -0.7634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3378   -0.7405    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5550   -1.4891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4193   -0.0836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6343    1.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9849    1.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9057   -1.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6222    3.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625    2.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4171    2.1162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0480    3.3983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2 19  1  0  0  0  0
 19  3  2  0  0  0  0
  3  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  2  0  0  0  0
  4  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 12 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  7 16  2  0  0  0  0
 15 18  1  0  0  0  0
  3 17  1  0  0  0  0
  2 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 29  1  1  0  0  0
 22 23  1  0  0  0  0
 22 28  1  6  0  0  0
 23 24  1  0  0  0  0
 23 27  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  1  6  0  0  0
 29 33  1  0  0  0  0
 25 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302734

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H22O11/c1-10(24)31-9-18-20(28)21(29)22(30)23(34-18)32-13-6-14(26)19-15(27)8-16(33-17(19)7-13)11-2-4-12(25)5-3-11/h2-8,18,20-23,25-26,28-30H,9H2,1H3/t18-,20-,21+,22-,23-/m1/s1

> <INCHI_KEY>
LYFXRHUNCZZUTQ-DODNOZFWSA-N

> <FORMULA>
C23H22O11

> <MOLECULAR_WEIGHT>
474.4142

> <EXACT_MASS>
474.116211546

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
46.21038746001814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
0.8797464506666666

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.93337605351628

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.305521445059279

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649102814951009

> <JCHEM_POLAR_SURFACE_AREA>
172.20999999999998

> <JCHEM_REFRACTIVITY>
114.20979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.70e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302734
     RDKit          3D
Apigenin 7-(6''-O-acetyl)-glucoside
 56 59  0  0  0  0  0  0  0  0999 V2000
    8.0655   -1.3635    1.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6422   -0.9889    1.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7863   -1.8645    1.4292 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2382    0.2468    2.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9080    0.6572    2.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1377    0.5663    1.0395 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8059    0.9603    1.1726 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1416    0.5609    0.0087 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7867    0.8044    0.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755   -0.0317   -0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1167   -1.3821   -0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2192   -2.2214   -0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -3.5879   -0.7452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5132   -1.7401   -0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6072   -2.5637   -0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4512   -3.7961   -0.8248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8899   -2.0138   -0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9816   -0.6635   -0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3047   -0.0294   -0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4014    1.3469   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6093    2.0005    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7852    1.2937   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0216    1.9403    0.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7076   -0.0508   -0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4778   -0.7188   -0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8913    0.0739   -0.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6731   -0.3894   -0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5686    0.4457   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022    1.3818   -1.1644 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0171    0.9292   -2.2939 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1819    1.1690   -1.3180 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6421    2.0484   -2.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8339    1.4698    0.0175 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1917    1.2232    0.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3364   -1.3551    0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7669   -0.6854    1.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2860   -2.3956    1.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    1.7489    2.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4874    0.0563    3.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1587   -0.4453    0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180   -0.4982   -0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866   -1.7905   -0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1532   -3.9982   -0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7359   -2.6804   -0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4646    1.8759    0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6853    3.0589    0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4362    1.9964    0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6410   -0.6071   -0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4804   -1.7829   -0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7211    1.5074    0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4738    2.4395   -0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8482    1.6748   -2.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3796    0.1116   -1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4108    2.5729   -1.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6570    2.5367    0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7255    2.0675    0.0891 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  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 18 26  1  0
 26 27  1  0
 27 28  2  0
  8 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33  6  1  0
 28 10  1  0
 27 14  1  0
 25 19  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  6
  8 41  1  6
 11 42  1  0
 13 43  1  0
 17 44  1  0
 20 45  1  0
 21 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 28 50  1  0
 29 51  1  1
 30 52  1  0
 31 53  1  6
 32 54  1  0
 33 55  1  1
 34 56  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.490  -2.694   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.824  -3.464   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.490  -5.774   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.156  -5.004   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.156  -3.464   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.823  -2.694   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.823  -5.774   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.489  -5.004   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.489  -3.464   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.155  -2.694   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.178  -0.384   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.155  -1.154   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.178  -3.464   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.512  -2.694   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.512  -1.154   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.823  -7.314   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -6.490  -7.314   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.846  -0.384   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -7.824  -5.004   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -9.231  -0.028   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -10.038   1.284   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -11.577   1.241   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -12.310  -0.113   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -11.503  -1.425   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.964  -1.382   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -12.236  -2.780   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0     -13.849  -0.156   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -12.384   2.553   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -9.305   2.639   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -9.157  -2.694   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -8.628   6.167   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -10.010   5.487   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -10.112   3.950   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0     -11.290   6.343   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1   19   30                                                  
CONECT    3   19    4   17                                                  
CONECT    4    3    5    7                                                  
CONECT    5    1    6    4                                                  
CONECT    6    5    9                                                       
CONECT    7    4    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    6    8   10                                                  
CONECT   10    9   12   13                                                  
CONECT   11   12   15                                                       
CONECT   12   10   11                                                       
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   11   14   18                                                  
CONECT   16    7                                                            
CONECT   17    3                                                            
CONECT   18   15                                                            
CONECT   19    2    3                                                       
CONECT   20   21   25                                                       
CONECT   21   20   22   29                                                  
CONECT   22   21   23   28                                                  
CONECT   23   22   24   27                                                  
CONECT   24   23   25   26                                                  
CONECT   25   20   24   30                                                  
CONECT   26   24                                                            
CONECT   27   23                                                            
CONECT   28   22                                                            
CONECT   29   21   33                                                       
CONECT   30    2   25                                                       
CONECT   31   32                                                            
CONECT   32   31   33   34                                                  
CONECT   33   29   32                                                       
CONECT   34   32                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0302734
HETATM    1  C1  UNL     1       8.066  -1.363   1.440  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.642  -0.989   1.657  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.786  -1.864   1.429  1.00  0.00           O  
HETATM    4  O2  UNL     1       6.238   0.247   2.087  1.00  0.00           O  
HETATM    5  C3  UNL     1       4.908   0.657   2.308  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.138   0.566   1.040  1.00  0.00           C  
HETATM    7  O3  UNL     1       2.806   0.960   1.173  1.00  0.00           O  
HETATM    8  C5  UNL     1       2.142   0.561   0.009  1.00  0.00           C  
HETATM    9  O4  UNL     1       0.787   0.804   0.024  1.00  0.00           O  
HETATM   10  C6  UNL     1      -0.276  -0.032  -0.136  1.00  0.00           C  
HETATM   11  C7  UNL     1      -0.117  -1.382  -0.358  1.00  0.00           C  
HETATM   12  C8  UNL     1      -1.219  -2.221  -0.520  1.00  0.00           C  
HETATM   13  O5  UNL     1      -1.072  -3.588  -0.745  1.00  0.00           O  
HETATM   14  C9  UNL     1      -2.513  -1.740  -0.463  1.00  0.00           C  
HETATM   15  C10 UNL     1      -3.607  -2.564  -0.622  1.00  0.00           C  
HETATM   16  O6  UNL     1      -3.451  -3.796  -0.825  1.00  0.00           O  
HETATM   17  C11 UNL     1      -4.890  -2.014  -0.554  1.00  0.00           C  
HETATM   18  C12 UNL     1      -4.982  -0.663  -0.330  1.00  0.00           C  
HETATM   19  C13 UNL     1      -6.305  -0.029  -0.249  1.00  0.00           C  
HETATM   20  C14 UNL     1      -6.401   1.347  -0.020  1.00  0.00           C  
HETATM   21  C15 UNL     1      -7.609   2.001   0.066  1.00  0.00           C  
HETATM   22  C16 UNL     1      -8.785   1.294  -0.075  1.00  0.00           C  
HETATM   23  O7  UNL     1     -10.022   1.940   0.010  1.00  0.00           O  
HETATM   24  C17 UNL     1      -8.708  -0.051  -0.298  1.00  0.00           C  
HETATM   25  C18 UNL     1      -7.478  -0.719  -0.387  1.00  0.00           C  
HETATM   26  O8  UNL     1      -3.891   0.074  -0.186  1.00  0.00           O  
HETATM   27  C19 UNL     1      -2.673  -0.389  -0.241  1.00  0.00           C  
HETATM   28  C20 UNL     1      -1.569   0.446  -0.080  1.00  0.00           C  
HETATM   29  C21 UNL     1       2.702   1.382  -1.164  1.00  0.00           C  
HETATM   30  O9  UNL     1       2.017   0.929  -2.294  1.00  0.00           O  
HETATM   31  C22 UNL     1       4.182   1.169  -1.318  1.00  0.00           C  
HETATM   32  O10 UNL     1       4.642   2.048  -2.279  1.00  0.00           O  
HETATM   33  C23 UNL     1       4.834   1.470   0.017  1.00  0.00           C  
HETATM   34  O11 UNL     1       6.192   1.223   0.018  1.00  0.00           O  
HETATM   35  H1  UNL     1       8.336  -1.355   0.359  1.00  0.00           H  
HETATM   36  H2  UNL     1       8.767  -0.685   1.945  1.00  0.00           H  
HETATM   37  H3  UNL     1       8.286  -2.396   1.803  1.00  0.00           H  
HETATM   38  H4  UNL     1       4.969   1.749   2.592  1.00  0.00           H  
HETATM   39  H5  UNL     1       4.487   0.056   3.135  1.00  0.00           H  
HETATM   40  H6  UNL     1       4.159  -0.445   0.609  1.00  0.00           H  
HETATM   41  H7  UNL     1       2.418  -0.498  -0.163  1.00  0.00           H  
HETATM   42  H8  UNL     1       0.887  -1.791  -0.408  1.00  0.00           H  
HETATM   43  H9  UNL     1      -0.153  -3.998  -0.797  1.00  0.00           H  
HETATM   44  H10 UNL     1      -5.736  -2.680  -0.681  1.00  0.00           H  
HETATM   45  H11 UNL     1      -5.465   1.876   0.086  1.00  0.00           H  
HETATM   46  H12 UNL     1      -7.685   3.059   0.242  1.00  0.00           H  
HETATM   47  H13 UNL     1     -10.436   1.996   0.943  1.00  0.00           H  
HETATM   48  H14 UNL     1      -9.641  -0.607  -0.409  1.00  0.00           H  
HETATM   49  H15 UNL     1      -7.480  -1.783  -0.565  1.00  0.00           H  
HETATM   50  H16 UNL     1      -1.721   1.507   0.095  1.00  0.00           H  
HETATM   51  H17 UNL     1       2.474   2.440  -0.922  1.00  0.00           H  
HETATM   52  H18 UNL     1       1.848   1.675  -2.897  1.00  0.00           H  
HETATM   53  H19 UNL     1       4.380   0.112  -1.554  1.00  0.00           H  
HETATM   54  H20 UNL     1       5.411   2.573  -1.950  1.00  0.00           H  
HETATM   55  H21 UNL     1       4.657   2.537   0.311  1.00  0.00           H  
HETATM   56  H22 UNL     1       6.726   2.068   0.089  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   38   39
CONECT    6    7   33   40
CONECT    7    8
CONECT    8    9   29   41
CONECT    9   10
CONECT   10   11   11   28
CONECT   11   12   42
CONECT   12   13   14   14
CONECT   13   43
CONECT   14   15   27
CONECT   15   16   16   17
CONECT   17   18   18   44
CONECT   18   19   26
CONECT   19   20   20   25
CONECT   20   21   45
CONECT   21   22   22   46
CONECT   22   23   24
CONECT   23   47
CONECT   24   25   25   48
CONECT   25   49
CONECT   26   27
CONECT   27   28   28
CONECT   28   50
CONECT   29   30   31   51
CONECT   30   52
CONECT   31   32   33   53
CONECT   32   54
CONECT   33   34   55
CONECT   34   56
END

HMDB0302734
     RDKit          3D
Apigenin 7-(6''-O-acetyl)-glucoside
 56 59  0  0  0  0  0  0  0  0999 V2000
    8.0655   -1.3635    1.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6422   -0.9889    1.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7863   -1.8645    1.4292 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2382    0.2468    2.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9080    0.6572    2.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1377    0.5663    1.0395 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8059    0.9603    1.1726 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1416    0.5609    0.0087 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7867    0.8044    0.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755   -0.0317   -0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1167   -1.3821   -0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2192   -2.2214   -0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -3.5879   -0.7452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5132   -1.7401   -0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6072   -2.5637   -0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4512   -3.7961   -0.8248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8899   -2.0138   -0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9816   -0.6635   -0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3047   -0.0294   -0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4014    1.3469   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6093    2.0005    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7852    1.2937   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0216    1.9403    0.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7076   -0.0508   -0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4778   -0.7188   -0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8913    0.0739   -0.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6731   -0.3894   -0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5686    0.4457   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022    1.3818   -1.1644 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0171    0.9292   -2.2939 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1819    1.1690   -1.3180 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6421    2.0484   -2.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8339    1.4698    0.0175 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1917    1.2232    0.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3364   -1.3551    0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7669   -0.6854    1.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2860   -2.3956    1.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    1.7489    2.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4874    0.0563    3.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1587   -0.4453    0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180   -0.4982   -0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866   -1.7905   -0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1532   -3.9982   -0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7359   -2.6804   -0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4646    1.8759    0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6853    3.0589    0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4362    1.9964    0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6410   -0.6071   -0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4804   -1.7829   -0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7211    1.5074    0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4738    2.4395   -0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8482    1.6748   -2.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3796    0.1116   -1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4108    2.5729   -1.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6570    2.5367    0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7255    2.0675    0.0891 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
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  9 10  1  0
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  8 29  1  0
 29 30  1  0
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 31 33  1  0
 33 34  1  0
 33  6  1  0
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  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  6
  8 41  1  6
 11 42  1  0
 13 43  1  0
 17 44  1  0
 20 45  1  0
 21 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 28 50  1  0
 29 51  1  1
 30 52  1  0
 31 53  1  6
 32 54  1  0
 33 55  1  1
 34 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[(2R,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methyl acetic acid	Generator

Chemical Formula

C₂₃H₂₂O₁₁

Average Molecular Weight

474.4142

Monoisotopic Molecular Weight

474.116211546

IUPAC Name

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

Traditional Name

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C23H22O11/c1-10(24)31-9-18-20(28)21(29)22(30)23(34-18)32-13-6-14(26)19-15(27)8-16(33-17(19)7-13)11-2-4-12(25)5-3-11/h2-8,18,20-23,25-26,28-30H,9H2,1H3/t18-,20-,21+,22-,23-/m1/s1

InChI Key

LYFXRHUNCZZUTQ-DODNOZFWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

Flavonols

Alternative Parents

Substituents

6-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
3-hydroxyflavone
3'-hydroxyflavonoid
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
Chromone
Benzopyran
1-benzopyran
Anisole
Catechol
Phenol
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Pyran
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Heteroaromatic compound
Ether
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

tetrahydroxyflavone (CHEBI:81340 )
flavonols (CHEBI:81340 )
dimethoxyflavone (CHEBI:81340 )
Flavones and Flavonols (C17788 )
Flavones and Flavonols (LMPK12112994 )

Ontology

Not Available

German camomile (FooDB: FOOD00107)

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	1.26	ALOGPS
logP	0.88	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	8.31	ChemAxon
pKa (Strongest Basic)	-3.6	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	46.21 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
AllCCS	[M+H]+	208.994	32859911
AllCCS	[M+H-H2O]+	206.821	32859911
AllCCS	[M+Na]+	211.554	32859911
AllCCS	[M+NH4]+	210.986	32859911
AllCCS	[M-H]-	205.979	32859911
AllCCS	[M+Na-2H]-	206.73	32859911
AllCCS	[M+HCOO]-	207.711	32859911
DeepCCS	[M+H]+	197.686	30932474
DeepCCS	[M-H]-	195.401	30932474
DeepCCS	[M-2H]-	228.64	30932474
DeepCCS	[M+Na]+	203.552	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-(6''-O-acetyl)-glucoside 10V, Positive-QTOF	splash10-00di-1080900000-0c7e6f20670726ade021	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-(6''-O-acetyl)-glucoside 20V, Positive-QTOF	splash10-00di-0090100000-a63d5a022830472ac66d	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-(6''-O-acetyl)-glucoside 40V, Positive-QTOF	splash10-00dl-3290000000-3f8dbc6343efb6f39b91	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-(6''-O-acetyl)-glucoside 10V, Negative-QTOF	splash10-0avi-9140600000-ec337103cf163b188dac	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-(6''-O-acetyl)-glucoside 20V, Negative-QTOF	splash10-0aor-9070100000-d95a867a64ebbb53bcb5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-(6''-O-acetyl)-glucoside 40V, Negative-QTOF	splash10-066r-7190000000-1433420bee7d98479faa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-(6''-O-acetyl)-glucoside 10V, Positive-QTOF	splash10-004i-0000900000-391c5d35225c1c4b8bf6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-(6''-O-acetyl)-glucoside 20V, Positive-QTOF	splash10-004i-0000900000-391c5d35225c1c4b8bf6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-(6''-O-acetyl)-glucoside 40V, Positive-QTOF	splash10-0a6r-0609600000-480c09de68e61de7a15a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-(6''-O-acetyl)-glucoside 10V, Negative-QTOF	splash10-00di-0000900000-e3a86ec2cbd2d68dee5e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-(6''-O-acetyl)-glucoside 20V, Negative-QTOF	splash10-00di-0000900000-f0f3d8511a79359cd890	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-(6''-O-acetyl)-glucoside 40V, Negative-QTOF	splash10-0a4i-0905300000-2fbeb13b9943f6614c78	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB005983

KNApSAcK ID

Not Available

Chemspider ID

10306105

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21721966

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-(6''-O-acetyl)-glucoside (HMDB0302734)

MOL for HMDB0302734 (Apigenin 7-(6''-O-acetyl)-glucoside)

3D MOL for HMDB0302734 (Apigenin 7-(6''-O-acetyl)-glucoside)

3D SDF for HMDB0302734 (Apigenin 7-(6''-O-acetyl)-glucoside)

3D-SDF for HMDB0302734 (Apigenin 7-(6''-O-acetyl)-glucoside)

PDB for HMDB0302734 (Apigenin 7-(6''-O-acetyl)-glucoside)

3D PDB for HMDB0302734 (Apigenin 7-(6''-O-acetyl)-glucoside)

SMILES for HMDB0302734 (Apigenin 7-(6''-O-acetyl)-glucoside)

INCHI for HMDB0302734 (Apigenin 7-(6''-O-acetyl)-glucoside)

Structure for HMDB0302734 (Apigenin 7-(6''-O-acetyl)-glucoside)

3D Structure for HMDB0302734 (Apigenin 7-(6''-O-acetyl)-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra