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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 04:34:21 UTC

Update Date

2021-09-24 04:34:21 UTC

HMDB ID

HMDB0303779

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Apigenin 5-glucoside

Description

Apigenin 5-glucoside is a member of the class of compounds known as flavonoid o-glycosides. Flavonoid o-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Apigenin 5-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Apigenin 5-glucoside can be found in cumin, which makes apigenin 5-glucoside a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241221562D          

 31 34  0  0  0  0            999 V2000
   -1.0717   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292   -3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155    3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 30  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END

HMDB0303779
     RDKit          3D
Apigenin 5-glucoside
 51 54  0  0  0  0  0  0  0  0999 V2000
    0.2981   -0.5238   -1.3880 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -0.1043   -0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141   -0.2425   -0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4662    0.2129    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9125    0.0955   -0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3936   -0.4920   -1.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7830   -0.5804   -1.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6651   -0.0712   -0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0274   -0.1722   -0.8893 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1734    0.5305    0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8186    0.6015    0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0523    0.7721    1.1301 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    0.9400    1.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773    1.5502    2.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1617    1.7084    3.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1806    2.3165    4.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8211    1.2541    2.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5222    0.6560    0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4728    0.2205    0.1151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8671    0.2695    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3436   -1.0233    0.3541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6746   -1.1360   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2675   -2.4105    0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2266   -2.4495    1.8889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6707   -1.1360   -1.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9573   -1.3853   -2.0466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1815    0.2273   -1.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4331    0.0731   -3.1491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4775    1.0147   -0.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3105    2.0529   -0.4662 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8099    0.4961    0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078   -0.7122   -1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7490   -0.9045   -2.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1710   -1.0459   -2.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5204   -1.0032   -0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8997    0.9159    1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4087    1.0698    1.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2870    1.8836    3.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3053    1.7752    5.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8483    1.4245    2.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1386    0.7931    1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2179   -0.2683    0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3416   -2.4182    0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7887   -3.2902    0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8751   -1.6014    2.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9412   -1.8858   -1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0015   -2.3595   -2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1000    0.7950   -2.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9939   -0.8167   -3.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6328    1.5596   -1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7637    2.8246   -0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 18 31  2  0
 31  2  1  0
 11  5  1  0
 31 13  1  0
 29 20  1  0
  3 32  1  0
  6 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 20 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
M  END


  Mrv0541 02241221562D          

 31 34  0  0  0  0            999 V2000
   -1.0717   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292   -3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155    3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 30  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303779

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(O3)C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)30-15-6-11(24)5-14-17(15)12(25)7-13(29-14)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2

> <INCHI_KEY>
ZFPMFULXUJZHFG-UHFFFAOYSA-N

> <FORMULA>
C21H20O10

> <MOLECULAR_WEIGHT>
432.3775

> <EXACT_MASS>
432.10564686

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
42.10409283880948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
-0.21137895966666653

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.726992085727732

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.525912273350723

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923463095067

> <JCHEM_POLAR_SURFACE_AREA>
166.14000000000001

> <JCHEM_REFRACTIVITY>
105.05829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303779
     RDKit          3D
Apigenin 5-glucoside
 51 54  0  0  0  0  0  0  0  0999 V2000
    0.2981   -0.5238   -1.3880 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -0.1043   -0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141   -0.2425   -0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4662    0.2129    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9125    0.0955   -0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3936   -0.4920   -1.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7830   -0.5804   -1.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6651   -0.0712   -0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0274   -0.1722   -0.8893 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1734    0.5305    0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8186    0.6015    0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0523    0.7721    1.1301 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    0.9400    1.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773    1.5502    2.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1617    1.7084    3.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1806    2.3165    4.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8211    1.2541    2.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5222    0.6560    0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4728    0.2205    0.1151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8671    0.2695    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3436   -1.0233    0.3541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6746   -1.1360   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2675   -2.4105    0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2266   -2.4495    1.8889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6707   -1.1360   -1.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9573   -1.3853   -2.0466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1815    0.2273   -1.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4331    0.0731   -3.1491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4775    1.0147   -0.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3105    2.0529   -0.4662 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8099    0.4961    0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078   -0.7122   -1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7490   -0.9045   -2.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1710   -1.0459   -2.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5204   -1.0032   -0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8997    0.9159    1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4087    1.0698    1.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2870    1.8836    3.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3053    1.7752    5.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8483    1.4245    2.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1386    0.7931    1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2179   -0.2683    0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3416   -2.4182    0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7887   -3.2902    0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8751   -1.6014    2.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9412   -1.8858   -1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0015   -2.3595   -2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1000    0.7950   -2.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9939   -0.8167   -3.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6328    1.5596   -1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7637    2.8246   -0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 18 31  2  0
 31  2  1  0
 11  5  1  0
 31 13  1  0
 29 20  1  0
  3 32  1  0
  6 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 20 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  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      -2.001  -3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.335  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.335  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.666  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.666  -3.080   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.666  -3.850   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.001  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.001  -1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.666  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.666   0.770   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -4.668  -3.850   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.002  -3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.002  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.668  -6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.336  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.336  -3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.668  -3.080   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.335  -6.160   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.001   0.770   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.335   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.668   0.770   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.668  -0.770   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -3.335   3.080   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.668   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.668   5.390   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.002   6.160   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -7.335   3.850   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -6.002   3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.002   1.540   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -7.335   0.770   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   20                                                  
CONECT    5    4    6   10                                                  
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   17                                                  
CONECT    9    8   10                                                       
CONECT   10    5    9   11                                                  
CONECT   11   10                                                            
CONECT   12    2                                                            
CONECT   13   14   18                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17    8   16   18                                                  
CONECT   18   13   17                                                       
CONECT   19   14                                                            
CONECT   20    4   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23   30                                                  
CONECT   23   22                                                            
CONECT   24   21   25                                                       
CONECT   25   24   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   29                                                            
CONECT   29   25   28   30                                                  
CONECT   30   22   29   31                                                  
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0303779
HETATM    1  O1  UNL     1       0.298  -0.524  -1.388  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.151  -0.104  -0.572  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.514  -0.242  -0.870  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.466   0.213   0.016  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.913   0.096  -0.244  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.394  -0.492  -1.369  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.783  -0.580  -1.583  1.00  0.00           C  
HETATM    8  C7  UNL     1       7.665  -0.071  -0.652  1.00  0.00           C  
HETATM    9  O2  UNL     1       9.027  -0.172  -0.889  1.00  0.00           O  
HETATM   10  C8  UNL     1       7.173   0.530   0.502  1.00  0.00           C  
HETATM   11  C9  UNL     1       5.819   0.601   0.681  1.00  0.00           C  
HETATM   12  O3  UNL     1       3.052   0.772   1.130  1.00  0.00           O  
HETATM   13  C10 UNL     1       1.807   0.940   1.485  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.477   1.550   2.699  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.162   1.708   3.034  1.00  0.00           C  
HETATM   16  O4  UNL     1      -0.181   2.317   4.245  1.00  0.00           O  
HETATM   17  C13 UNL     1      -0.821   1.254   2.151  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.522   0.656   0.962  1.00  0.00           C  
HETATM   19  O5  UNL     1      -1.473   0.220   0.115  1.00  0.00           O  
HETATM   20  C15 UNL     1      -2.867   0.270   0.204  1.00  0.00           C  
HETATM   21  O6  UNL     1      -3.344  -1.023   0.354  1.00  0.00           O  
HETATM   22  C16 UNL     1      -4.675  -1.136  -0.037  1.00  0.00           C  
HETATM   23  C17 UNL     1      -5.267  -2.411   0.518  1.00  0.00           C  
HETATM   24  O7  UNL     1      -5.227  -2.449   1.889  1.00  0.00           O  
HETATM   25  C18 UNL     1      -4.671  -1.136  -1.548  1.00  0.00           C  
HETATM   26  O8  UNL     1      -5.957  -1.385  -2.047  1.00  0.00           O  
HETATM   27  C19 UNL     1      -4.182   0.227  -1.964  1.00  0.00           C  
HETATM   28  O9  UNL     1      -3.433   0.073  -3.149  1.00  0.00           O  
HETATM   29  C20 UNL     1      -3.478   1.015  -0.935  1.00  0.00           C  
HETATM   30  O10 UNL     1      -4.311   2.053  -0.466  1.00  0.00           O  
HETATM   31  C21 UNL     1       0.810   0.496   0.623  1.00  0.00           C  
HETATM   32  H1  UNL     1       2.808  -0.712  -1.807  1.00  0.00           H  
HETATM   33  H2  UNL     1       4.749  -0.904  -2.123  1.00  0.00           H  
HETATM   34  H3  UNL     1       7.171  -1.046  -2.476  1.00  0.00           H  
HETATM   35  H4  UNL     1       9.520  -1.003  -0.552  1.00  0.00           H  
HETATM   36  H5  UNL     1       7.900   0.916   1.204  1.00  0.00           H  
HETATM   37  H6  UNL     1       5.409   1.070   1.579  1.00  0.00           H  
HETATM   38  H7  UNL     1       2.287   1.884   3.345  1.00  0.00           H  
HETATM   39  H8  UNL     1      -0.305   1.775   5.105  1.00  0.00           H  
HETATM   40  H9  UNL     1      -1.848   1.425   2.508  1.00  0.00           H  
HETATM   41  H10 UNL     1      -3.139   0.793   1.141  1.00  0.00           H  
HETATM   42  H11 UNL     1      -5.218  -0.268   0.366  1.00  0.00           H  
HETATM   43  H12 UNL     1      -6.342  -2.418   0.203  1.00  0.00           H  
HETATM   44  H13 UNL     1      -4.789  -3.290   0.029  1.00  0.00           H  
HETATM   45  H14 UNL     1      -4.875  -1.601   2.238  1.00  0.00           H  
HETATM   46  H15 UNL     1      -3.941  -1.886  -1.940  1.00  0.00           H  
HETATM   47  H16 UNL     1      -6.001  -2.359  -2.227  1.00  0.00           H  
HETATM   48  H17 UNL     1      -5.100   0.795  -2.305  1.00  0.00           H  
HETATM   49  H18 UNL     1      -2.994  -0.817  -3.065  1.00  0.00           H  
HETATM   50  H19 UNL     1      -2.633   1.560  -1.455  1.00  0.00           H  
HETATM   51  H20 UNL     1      -3.764   2.825  -0.162  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   31
CONECT    3    4    4   32
CONECT    4    5   12
CONECT    5    6    6   11
CONECT    6    7   33
CONECT    7    8    8   34
CONECT    8    9   10
CONECT    9   35
CONECT   10   11   11   36
CONECT   11   37
CONECT   12   13
CONECT   13   14   14   31
CONECT   14   15   38
CONECT   15   16   17   17
CONECT   16   39
CONECT   17   18   40
CONECT   18   19   31   31
CONECT   19   20
CONECT   20   21   29   41
CONECT   21   22
CONECT   22   23   25   42
CONECT   23   24   43   44
CONECT   24   45
CONECT   25   26   27   46
CONECT   26   47
CONECT   27   28   29   48
CONECT   28   49
CONECT   29   30   50
CONECT   30   51
END

HMDB0303779
     RDKit          3D
Apigenin 5-glucoside
 51 54  0  0  0  0  0  0  0  0999 V2000
    0.2981   -0.5238   -1.3880 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -0.1043   -0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141   -0.2425   -0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4662    0.2129    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9125    0.0955   -0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3936   -0.4920   -1.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7830   -0.5804   -1.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6651   -0.0712   -0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0274   -0.1722   -0.8893 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1734    0.5305    0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8186    0.6015    0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0523    0.7721    1.1301 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    0.9400    1.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773    1.5502    2.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1617    1.7084    3.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1806    2.3165    4.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8211    1.2541    2.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5222    0.6560    0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4728    0.2205    0.1151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8671    0.2695    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3436   -1.0233    0.3541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6746   -1.1360   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2675   -2.4105    0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2266   -2.4495    1.8889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6707   -1.1360   -1.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9573   -1.3853   -2.0466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1815    0.2273   -1.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4331    0.0731   -3.1491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4775    1.0147   -0.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3105    2.0529   -0.4662 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8099    0.4961    0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078   -0.7122   -1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7490   -0.9045   -2.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1710   -1.0459   -2.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5204   -1.0032   -0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8997    0.9159    1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4087    1.0698    1.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2870    1.8836    3.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3053    1.7752    5.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8483    1.4245    2.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1386    0.7931    1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2179   -0.2683    0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3416   -2.4182    0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7887   -3.2902    0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8751   -1.6014    2.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9412   -1.8858   -1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0015   -2.3595   -2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1000    0.7950   -2.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9939   -0.8167   -3.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6328    1.5596   -1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7637    2.8246   -0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 18 31  2  0
 31  2  1  0
 11  5  1  0
 31 13  1  0
 29 20  1  0
  3 32  1  0
  6 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 20 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₀O₁₀

Average Molecular Weight

432.3775

Monoisotopic Molecular Weight

432.10564686

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(O3)C2=CC=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)30-15-6-11(24)5-14-17(15)12(25)7-13(29-14)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2

InChI Key

ZFPMFULXUJZHFG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Cumin (FooDB: FOOD00067)

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	0.62	ALOGPS
logP	-0.21	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	6.53	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	105.06 m³·mol⁻¹	ChemAxon
Polarizability	42.1 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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
AllCCS	[M+H]+	200.421	32859911
AllCCS	[M+H-H2O]+	197.905	32859911
AllCCS	[M+Na]+	203.397	32859911
AllCCS	[M+NH4]+	202.735	32859911
AllCCS	[M-H]-	197.223	32859911
AllCCS	[M+Na-2H]-	197.504	32859911
AllCCS	[M+HCOO]-	197.969	32859911
DeepCCS	[M+H]+	194.676	30932474
DeepCCS	[M-H]-	192.28	30932474
DeepCCS	[M-2H]-	225.512	30932474
DeepCCS	[M+Na]+	200.588	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Apigenin 5-glucoside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4793.3	Semi standard non polar	33892256
Apigenin 5-glucoside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4671.8	Standard non polar	33892256
Apigenin 5-glucoside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5080.0	Standard polar	33892256
Apigenin 5-glucoside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)C=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)O3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4952.4	Semi standard non polar	33892256
Apigenin 5-glucoside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)C=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)O3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4816.0	Standard non polar	33892256
Apigenin 5-glucoside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)C=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)O3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4872.3	Standard polar	33892256
Apigenin 5-glucoside,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4913.7	Semi standard non polar	33892256
Apigenin 5-glucoside,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4683.3	Standard non polar	33892256
Apigenin 5-glucoside,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4773.8	Standard polar	33892256
Apigenin 5-glucoside,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4933.4	Semi standard non polar	33892256
Apigenin 5-glucoside,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4756.0	Standard non polar	33892256
Apigenin 5-glucoside,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4788.7	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 5-glucoside 10V, Positive-QTOF	splash10-00e9-0090800000-7e924d609a176e01868e	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 5-glucoside 20V, Positive-QTOF	splash10-00di-0090000000-53056cee39793cc665aa	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 5-glucoside 40V, Positive-QTOF	splash10-0096-2290000000-c2b42198d93451193d0e	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 5-glucoside 10V, Negative-QTOF	splash10-00lr-0150900000-f61a2f6adb9c8c548d50	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 5-glucoside 20V, Negative-QTOF	splash10-014i-1090200000-96b069bd606a6614aa45	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 5-glucoside 40V, Negative-QTOF	splash10-014i-2290000000-65e7237272b03887df6a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 5-glucoside 10V, Positive-QTOF	splash10-001i-0000900000-509ee28ef47ce2bd195a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 5-glucoside 20V, Positive-QTOF	splash10-001i-0000900000-509ee28ef47ce2bd195a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 5-glucoside 40V, Positive-QTOF	splash10-0159-0609600000-594b0f20ae3ffca5241a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 5-glucoside 10V, Negative-QTOF	splash10-001i-0000900000-96b50b9840c4a64e416b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 5-glucoside 20V, Negative-QTOF	splash10-001i-0000900000-9eea965addbce350e503	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 5-glucoside 40V, Negative-QTOF	splash10-0bt9-0925200000-f5f9c91aef959bf58e00	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

FDB021657

KNApSAcK ID

Not Available

Chemspider ID

14730693

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14730805

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 5-glucoside (HMDB0303779)

MOL for HMDB0303779 (Apigenin 5-glucoside)

3D MOL for HMDB0303779 (Apigenin 5-glucoside)

3D SDF for HMDB0303779 (Apigenin 5-glucoside)

3D-SDF for HMDB0303779 (Apigenin 5-glucoside)

PDB for HMDB0303779 (Apigenin 5-glucoside)

3D PDB for HMDB0303779 (Apigenin 5-glucoside)

SMILES for HMDB0303779 (Apigenin 5-glucoside)

INCHI for HMDB0303779 (Apigenin 5-glucoside)

Structure for HMDB0303779 (Apigenin 5-glucoside)

3D Structure for HMDB0303779 (Apigenin 5-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra