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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 20:23:21 UTC

Update Date

2021-09-23 20:23:21 UTC

HMDB ID

HMDB0302751

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Acacetin 7-glucoside

Description

Acacetin 7-glucoside, also known as tilianin, 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. Acacetin 7-glucoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Acacetin 7-glucoside can be found in cornmint, which makes acacetin 7-glucoside a potential biomarker for the consumption of this food product.

Structure

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


  Mrv1533007131513432D          

 37 40  0  0  1  0            999 V2000
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  2  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
    0.7145   -2.8875    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
    1.4289   -1.6500    0.0000 C   0  0  2  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
   -0.7145   -3.7125    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   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -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
    0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
 10  2  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 14  8  1  0  0  0  0
 15  8  2  0  0  0  0
 15 10  1  0  0  0  0
 16  7  2  0  0  0  0
 17  9  1  1  0  0  0
 18 13  2  0  0  0  0
 18 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23  9  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  2  0  0  0  0
 19 26  1  6  0  0  0
 20 27  1  6  0  0  0
 21 28  1  6  0  0  0
 29  1  1  0  0  0  0
 29 11  1  0  0  0  0
 30 12  1  0  0  0  0
 22 30  1  1  0  0  0
 31 15  1  0  0  0  0
 31 16  1  0  0  0  0
 32 17  1  0  0  0  0
 32 22  1  0  0  0  0
 17 33  1  6  0  0  0
 19 34  1  1  0  0  0
 20 35  1  6  0  0  0
 21 36  1  1  0  0  0
 22 37  1  6  0  0  0
M  END

HMDB0302751
     RDKit          3D
Acacetin 7-glucoside
 54 57  0  0  0  0  0  0  0  0999 V2000
    8.9345    1.3711   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6954    0.0547   -1.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4163   -0.3618   -1.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1796   -1.6365   -0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8879   -2.0715   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8595   -1.1760   -0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5055   -1.5832   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1619   -2.8419    0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8369   -3.1530    0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5190   -4.3017    1.0819 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8521   -2.1958    0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4677   -2.4436    0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8323   -3.7058    1.3150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4102   -1.4097    0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0356   -0.1699    0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9029    0.8630    0.1449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2646    0.8826    0.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9540    1.2446   -0.7864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2814    0.8350   -0.6972 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1773    1.6799   -1.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4966    1.2481   -1.4755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8040    0.8686    0.7004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8316   -0.4056    1.3118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1523    1.9020    1.5537 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6431    3.1863    1.3037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6525    1.8557    1.4819 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0726    1.4149    2.6940 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2889    0.0433    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2642   -0.9576    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5094   -0.7017   -0.1600 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1189    0.1065   -0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3762    0.5399   -1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8110    2.1226   -1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1895    1.5886   -2.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9394    1.4483   -2.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0013   -2.3376   -0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -3.0845   -0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389   -3.5877    0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7609   -3.9767    1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4222   -1.6567    0.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6107   -0.1071    0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3320   -0.2072   -1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8845    1.4897   -2.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1515    2.7469   -1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6445    0.4066   -1.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9041    1.1367    0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0806   -1.0498    0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4170    1.6625    2.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6080    3.2147    1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2039    2.8561    1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5515    1.7749    3.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6530    1.0155   -0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3057    0.8148   -0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5179    1.5610   -1.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  1  0
 28 29  2  0
 29 30  1  0
  6 31  1  0
 31 32  2  0
 32  3  1  0
 30  7  1  0
 29 11  1  0
 26 17  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  5 37  1  0
  8 38  1  0
 13 39  1  0
 14 40  1  0
 17 41  1  1
 19 42  1  6
 20 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  6
 23 47  1  0
 24 48  1  1
 25 49  1  0
 26 50  1  6
 27 51  1  0
 28 52  1  0
 31 53  1  0
 32 54  1  0
M  END


  Mrv1533007131513432D          

 37 40  0  0  1  0            999 V2000
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  2  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
    0.7145   -2.8875    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
    1.4289   -1.6500    0.0000 C   0  0  2  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
   -0.7145   -3.7125    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   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -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
    0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
 10  2  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 14  8  1  0  0  0  0
 15  8  2  0  0  0  0
 15 10  1  0  0  0  0
 16  7  2  0  0  0  0
 17  9  1  1  0  0  0
 18 13  2  0  0  0  0
 18 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23  9  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  2  0  0  0  0
 19 26  1  6  0  0  0
 20 27  1  6  0  0  0
 21 28  1  6  0  0  0
 29  1  1  0  0  0  0
 29 11  1  0  0  0  0
 30 12  1  0  0  0  0
 22 30  1  1  0  0  0
 31 15  1  0  0  0  0
 31 16  1  0  0  0  0
 32 17  1  0  0  0  0
 32 22  1  0  0  0  0
 17 33  1  6  0  0  0
 19 34  1  1  0  0  0
 20 35  1  6  0  0  0
 21 36  1  1  0  0  0
 22 37  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0302751

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)15-8-14(25)18-13(24)6-12(7-16(18)31-15)30-22-21(28)20(27)19(26)17(9-23)32-22/h2-8,17,19-24,26-28H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1

> <INCHI_KEY>
NLZCOTZRUWYPTP-MIUGBVLSSA-N

> <FORMULA>
C22H22O10

> <MOLECULAR_WEIGHT>
446.408

> <EXACT_MASS>
446.121296908

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
44.15680524731964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-2-(4-methoxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
0.5845150963333339

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.200113032927037

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.3142197967002165

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343758667

> <JCHEM_POLAR_SURFACE_AREA>
155.14

> <JCHEM_REFRACTIVITY>
109.54059999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(4-methoxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302751
     RDKit          3D
Acacetin 7-glucoside
 54 57  0  0  0  0  0  0  0  0999 V2000
    8.9345    1.3711   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6954    0.0547   -1.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4163   -0.3618   -1.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1796   -1.6365   -0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8879   -2.0715   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8595   -1.1760   -0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5055   -1.5832   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1619   -2.8419    0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8369   -3.1530    0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5190   -4.3017    1.0819 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8521   -2.1958    0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4677   -2.4436    0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8323   -3.7058    1.3150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4102   -1.4097    0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0356   -0.1699    0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9029    0.8630    0.1449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2646    0.8826    0.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9540    1.2446   -0.7864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2814    0.8350   -0.6972 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1773    1.6799   -1.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4966    1.2481   -1.4755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8040    0.8686    0.7004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8316   -0.4056    1.3118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1523    1.9020    1.5537 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6431    3.1863    1.3037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6525    1.8557    1.4819 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0726    1.4149    2.6940 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2889    0.0433    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2642   -0.9576    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5094   -0.7017   -0.1600 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1189    0.1065   -0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3762    0.5399   -1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8110    2.1226   -1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1895    1.5886   -2.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9394    1.4483   -2.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0013   -2.3376   -0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -3.0845   -0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389   -3.5877    0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7609   -3.9767    1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4222   -1.6567    0.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6107   -0.1071    0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3320   -0.2072   -1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8845    1.4897   -2.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1515    2.7469   -1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6445    0.4066   -1.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9041    1.1367    0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0806   -1.0498    0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4170    1.6625    2.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6080    3.2147    1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2039    2.8561    1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5515    1.7749    3.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6530    1.0155   -0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3057    0.8148   -0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5179    1.5610   -1.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  1  0
 28 29  2  0
 29 30  1  0
  6 31  1  0
 31 32  2  0
 32  3  1  0
 30  7  1  0
 29 11  1  0
 26 17  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  5 37  1  0
  8 38  1  0
 13 39  1  0
 14 40  1  0
 17 41  1  1
 19 42  1  6
 20 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  6
 23 47  1  0
 24 48  1  1
 25 49  1  0
 26 50  1  6
 27 51  1  0
 28 52  1  0
 31 53  1  0
 32 54  1  0
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.668   3.850   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       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      13.337  -3.080   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       0.000  -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       1.334  -3.850   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.001  -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   29                                                            
CONECT    2    4   10                                                       
CONECT    3    5   10                                                       
CONECT    4    2   11                                                       
CONECT    5    3   11                                                       
CONECT    6   12   13                                                       
CONECT    7   12   16                                                       
CONECT    8   14   15                                                       
CONECT    9   17   23                                                       
CONECT   10    2    3   15                                                  
CONECT   11    4    5   29                                                  
CONECT   12    6    7   30                                                  
CONECT   13    6   18   24                                                  
CONECT   14    8   18   25                                                  
CONECT   15    8   10   31                                                  
CONECT   16    7   18   31                                                  
CONECT   17    9   19   32   33                                             
CONECT   18   13   14   16                                                  
CONECT   19   17   20   26   34                                             
CONECT   20   19   21   27   35                                             
CONECT   21   20   22   28   36                                             
CONECT   22   21   30   32   37                                             
CONECT   23    9                                                            
CONECT   24   13                                                            
CONECT   25   14                                                            
CONECT   26   19                                                            
CONECT   27   20                                                            
CONECT   28   21                                                            
CONECT   29    1   11                                                       
CONECT   30   12   22                                                       
CONECT   31   15   16                                                       
CONECT   32   17   22                                                       
CONECT   33   17                                                            
CONECT   34   19                                                            
CONECT   35   20                                                            
CONECT   36   21                                                            
CONECT   37   22                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0302751
HETATM    1  C1  UNL     1       8.935   1.371  -1.894  1.00  0.00           C  
HETATM    2  O1  UNL     1       8.695   0.055  -1.462  1.00  0.00           O  
HETATM    3  C2  UNL     1       7.416  -0.362  -1.116  1.00  0.00           C  
HETATM    4  C3  UNL     1       7.180  -1.636  -0.697  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.888  -2.072  -0.343  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.859  -1.176  -0.429  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.505  -1.583  -0.072  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.162  -2.842   0.362  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.837  -3.153   0.685  1.00  0.00           C  
HETATM   10  O2  UNL     1       1.519  -4.302   1.082  1.00  0.00           O  
HETATM   11  C9  UNL     1       0.852  -2.196   0.573  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.468  -2.444   0.877  1.00  0.00           C  
HETATM   13  O3  UNL     1      -0.832  -3.706   1.315  1.00  0.00           O  
HETATM   14  C11 UNL     1      -1.410  -1.410   0.734  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.036  -0.170   0.300  1.00  0.00           C  
HETATM   16  O4  UNL     1      -1.903   0.863   0.145  1.00  0.00           O  
HETATM   17  C13 UNL     1      -3.265   0.883   0.377  1.00  0.00           C  
HETATM   18  O5  UNL     1      -3.954   1.245  -0.786  1.00  0.00           O  
HETATM   19  C14 UNL     1      -5.281   0.835  -0.697  1.00  0.00           C  
HETATM   20  C15 UNL     1      -6.177   1.680  -1.585  1.00  0.00           C  
HETATM   21  O6  UNL     1      -7.497   1.248  -1.475  1.00  0.00           O  
HETATM   22  C16 UNL     1      -5.804   0.869   0.700  1.00  0.00           C  
HETATM   23  O7  UNL     1      -5.832  -0.406   1.312  1.00  0.00           O  
HETATM   24  C17 UNL     1      -5.152   1.902   1.554  1.00  0.00           C  
HETATM   25  O8  UNL     1      -5.643   3.186   1.304  1.00  0.00           O  
HETATM   26  C18 UNL     1      -3.652   1.856   1.482  1.00  0.00           C  
HETATM   27  O9  UNL     1      -3.073   1.415   2.694  1.00  0.00           O  
HETATM   28  C19 UNL     1       0.289   0.043   0.006  1.00  0.00           C  
HETATM   29  C20 UNL     1       1.264  -0.958   0.133  1.00  0.00           C  
HETATM   30  O10 UNL     1       2.509  -0.702  -0.160  1.00  0.00           O  
HETATM   31  C21 UNL     1       5.119   0.107  -0.854  1.00  0.00           C  
HETATM   32  C22 UNL     1       6.376   0.540  -1.202  1.00  0.00           C  
HETATM   33  H1  UNL     1       8.811   2.123  -1.082  1.00  0.00           H  
HETATM   34  H2  UNL     1       8.190   1.589  -2.698  1.00  0.00           H  
HETATM   35  H3  UNL     1       9.939   1.448  -2.363  1.00  0.00           H  
HETATM   36  H4  UNL     1       8.001  -2.338  -0.632  1.00  0.00           H  
HETATM   37  H5  UNL     1       5.787  -3.085  -0.025  1.00  0.00           H  
HETATM   38  H6  UNL     1       3.939  -3.588   0.448  1.00  0.00           H  
HETATM   39  H7  UNL     1      -1.761  -3.977   1.557  1.00  0.00           H  
HETATM   40  H8  UNL     1      -2.422  -1.657   0.984  1.00  0.00           H  
HETATM   41  H9  UNL     1      -3.611  -0.107   0.726  1.00  0.00           H  
HETATM   42  H10 UNL     1      -5.332  -0.207  -1.073  1.00  0.00           H  
HETATM   43  H11 UNL     1      -5.884   1.490  -2.657  1.00  0.00           H  
HETATM   44  H12 UNL     1      -6.151   2.747  -1.326  1.00  0.00           H  
HETATM   45  H13 UNL     1      -7.644   0.407  -1.985  1.00  0.00           H  
HETATM   46  H14 UNL     1      -6.904   1.137   0.635  1.00  0.00           H  
HETATM   47  H15 UNL     1      -6.081  -1.050   0.598  1.00  0.00           H  
HETATM   48  H16 UNL     1      -5.417   1.663   2.624  1.00  0.00           H  
HETATM   49  H17 UNL     1      -6.608   3.215   1.432  1.00  0.00           H  
HETATM   50  H18 UNL     1      -3.204   2.856   1.304  1.00  0.00           H  
HETATM   51  H19 UNL     1      -3.552   1.775   3.471  1.00  0.00           H  
HETATM   52  H20 UNL     1       0.653   1.016  -0.346  1.00  0.00           H  
HETATM   53  H21 UNL     1       4.306   0.815  -0.923  1.00  0.00           H  
HETATM   54  H22 UNL     1       6.518   1.561  -1.529  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3
CONECT    3    4    4   32
CONECT    4    5   36
CONECT    5    6    6   37
CONECT    6    7   31
CONECT    7    8    8   30
CONECT    8    9   38
CONECT    9   10   10   11
CONECT   11   12   12   29
CONECT   12   13   14
CONECT   13   39
CONECT   14   15   15   40
CONECT   15   16   28
CONECT   16   17
CONECT   17   18   26   41
CONECT   18   19
CONECT   19   20   22   42
CONECT   20   21   43   44
CONECT   21   45
CONECT   22   23   24   46
CONECT   23   47
CONECT   24   25   26   48
CONECT   25   49
CONECT   26   27   50
CONECT   27   51
CONECT   28   29   29   52
CONECT   29   30
CONECT   31   32   32   53
CONECT   32   54
END

HMDB0302751
     RDKit          3D
Acacetin 7-glucoside
 54 57  0  0  0  0  0  0  0  0999 V2000
    8.9345    1.3711   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6954    0.0547   -1.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4163   -0.3618   -1.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1796   -1.6365   -0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8879   -2.0715   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8595   -1.1760   -0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5055   -1.5832   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1619   -2.8419    0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8369   -3.1530    0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5190   -4.3017    1.0819 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8521   -2.1958    0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4677   -2.4436    0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8323   -3.7058    1.3150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4102   -1.4097    0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0356   -0.1699    0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9029    0.8630    0.1449 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9540    1.2446   -0.7864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2814    0.8350   -0.6972 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1773    1.6799   -1.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4966    1.2481   -1.4755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8040    0.8686    0.7004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8316   -0.4056    1.3118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1523    1.9020    1.5537 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6431    3.1863    1.3037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6525    1.8557    1.4819 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0726    1.4149    2.6940 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2889    0.0433    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2642   -0.9576    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5094   -0.7017   -0.1600 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1189    0.1065   -0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3762    0.5399   -1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8110    2.1226   -1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1895    1.5886   -2.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9394    1.4483   -2.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0013   -2.3376   -0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -3.0845   -0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389   -3.5877    0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7609   -3.9767    1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4222   -1.6567    0.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6107   -0.1071    0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3320   -0.2072   -1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8845    1.4897   -2.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1515    2.7469   -1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0806   -1.0498    0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4170    1.6625    2.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6080    3.2147    1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
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  1 33  1  0
  1 34  1  0
  1 35  1  0
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 32 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Tilianin	ChEMBL

Chemical Formula

C₂₂H₂₂O₁₀

Average Molecular Weight

446.408

Monoisotopic Molecular Weight

446.121296908

IUPAC Name

5-hydroxy-2-(4-methoxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

5-hydroxy-2-(4-methoxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)15-8-14(25)18-13(24)6-12(7-16(18)31-15)30-22-21(28)20(27)19(26)17(9-23)32-22/h2-8,17,19-24,26-28H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1

InChI Key

NLZCOTZRUWYPTP-MIUGBVLSSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
4p-methoxyflavonoid-skeleton
Hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Phenolic glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Chromone
Benzopyran
1-benzopyran
Phenoxy compound
Phenol ether
Anisole
Methoxybenzene
Pyranone
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Pyran
Monosaccharide
Oxane
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Organic oxide
Organic oxygen compound
Primary alcohol
Alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Cornmint (FooDB: FOOD00111)

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	0.72	ALOGPS
logP	0.58	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	7.31	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.14 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	109.54 m³·mol⁻¹	ChemAxon
Polarizability	44.16 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	204.234	32859911
AllCCS	[M+H-H2O]+	201.879	32859911
AllCCS	[M+Na]+	207.015	32859911
AllCCS	[M+NH4]+	206.397	32859911
AllCCS	[M-H]-	201.544	32859911
AllCCS	[M+Na-2H]-	202.074	32859911
AllCCS	[M+HCOO]-	202.812	32859911
DeepCCS	[M+H]+	198.401	30932474
DeepCCS	[M-H]-	196.033	30932474
DeepCCS	[M-2H]-	229.442	30932474
DeepCCS	[M+Na]+	204.313	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 - Acacetin 7-glucoside 10V, Positive-QTOF	splash10-000j-0190800000-39c603977b7c4ca76a45	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acacetin 7-glucoside 20V, Positive-QTOF	splash10-000i-0090000000-3774cc3d8b2533a9913e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acacetin 7-glucoside 40V, Positive-QTOF	splash10-00kr-2290000000-f711fc4f5adce3662d43	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acacetin 7-glucoside 10V, Negative-QTOF	splash10-000t-1150900000-a34ca92eeacbbec9daac	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acacetin 7-glucoside 20V, Negative-QTOF	splash10-001i-1090200000-a1fe6e086d3147f26aac	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acacetin 7-glucoside 40V, Negative-QTOF	splash10-001i-3190000000-8a621d284f6513e5e519	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acacetin 7-glucoside 10V, Positive-QTOF	splash10-0002-0000900000-839ea15c23c459a127c7	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acacetin 7-glucoside 20V, Positive-QTOF	splash10-0002-0000900000-540cfad67478c38c72c7	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acacetin 7-glucoside 40V, Positive-QTOF	splash10-0udi-0001900000-b416dddc69a39661cecd	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acacetin 7-glucoside 10V, Negative-QTOF	splash10-0002-0000900000-d48dc083a39dd21b68c7	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acacetin 7-glucoside 20V, Negative-QTOF	splash10-001i-0000900000-2c0bd9e99bc7a8911035	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acacetin 7-glucoside 40V, Negative-QTOF	splash10-01ot-0041900000-bbc2088eef89c77aa36f	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

FDB006051

KNApSAcK ID

C00004201

Chemspider ID

4479561

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5321954

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 Acacetin 7-glucoside (HMDB0302751)

MOL for HMDB0302751 (Acacetin 7-glucoside)

3D MOL for HMDB0302751 (Acacetin 7-glucoside)

3D SDF for HMDB0302751 (Acacetin 7-glucoside)

3D-SDF for HMDB0302751 (Acacetin 7-glucoside)

PDB for HMDB0302751 (Acacetin 7-glucoside)

3D PDB for HMDB0302751 (Acacetin 7-glucoside)

SMILES for HMDB0302751 (Acacetin 7-glucoside)

INCHI for HMDB0302751 (Acacetin 7-glucoside)

Structure for HMDB0302751 (Acacetin 7-glucoside)

3D Structure for HMDB0302751 (Acacetin 7-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra