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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-22 05:05:56 UTC

Update Date

2021-09-22 05:05:56 UTC

HMDB ID

HMDB0301685

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Apigenin 7-O-diglucuronide

Description

Apigenin 7-o-diglucuronide is a member of the class of compounds known as flavonoid-7-o-glucuronides. Flavonoid-7-o-glucuronides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position. Apigenin 7-o-diglucuronide is slightly soluble (in water) and a moderately acidic compound (based on its pKa). Apigenin 7-o-diglucuronide can be found in common verbena, which makes apigenin 7-o-diglucuronide a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241220502D          

 44 48  0  0  0  0            999 V2000
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   -0.9652    0.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3297   -1.9888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4182   -0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0913    0.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262    1.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 36 40  1  1  0  0  0
 35 41  1  6  0  0  0
 34 42  1  1  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
M  END

HMDB0301685
     RDKit          3D
Apigenin 7-O-diglucuronide
 70 74  0  0  0  0  0  0  0  0999 V2000
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 44 70  1  0
M  END


  Mrv0541 02241220502D          

 44 48  0  0  0  0            999 V2000
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   -6.6637    2.6499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6637    1.8249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9492    1.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2347    1.8249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9492    0.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3782    1.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3782    3.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9492    3.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6637    4.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2348    4.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  2  0  0  0  0
 18 19  1  0  0  0  0
 26 14  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  6  0  0  0
 24 28  1  1  0  0  0
 23 29  1  6  0  0  0
 22 30  1  1  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 38 27  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 37 39  1  6  0  0  0
 36 40  1  1  0  0  0
 35 41  1  6  0  0  0
 34 42  1  1  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301685

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)=O)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H26O17/c28-9-3-1-8(2-4-9)13-7-12(30)15-11(29)5-10(6-14(15)41-13)40-27-23(19(34)18(33)22(43-27)25(38)39)44-26-20(35)16(31)17(32)21(42-26)24(36)37/h1-7,16-23,26-29,31-35H,(H,36,37)(H,38,39)/t16-,17-,18-,19-,20+,21-,22-,23+,26-,27+/m0/s1

> <INCHI_KEY>
SJFTVAAHLRFBST-DBFWEQBMSA-N

> <FORMULA>
C27H26O17

> <MOLECULAR_WEIGHT>
622.4851

> <EXACT_MASS>
622.116999406

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
56.14398190420773

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
-0.6916655293333328

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.221268193618769

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5995820675850236

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7322955043211996

> <JCHEM_POLAR_SURFACE_AREA>
279.42999999999995

> <JCHEM_REFRACTIVITY>
137.2064

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.94e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301685
     RDKit          3D
Apigenin 7-O-diglucuronide
 70 74  0  0  0  0  0  0  0  0999 V2000
   -3.8886    1.6353    5.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2726    0.7178    4.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9522   -0.4284    4.0139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8322    0.9461    4.0850 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2610   -0.1054    3.4018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186    0.1902    2.0967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7589   -0.9127    1.2666 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3337   -1.2806    0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2545   -2.4318   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906   -2.9002   -0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2034   -4.0560   -1.7625 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4726   -2.1752   -0.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5031   -2.6398   -1.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488   -3.6783   -2.4599 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6884   -1.9243   -1.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7628   -0.7847   -1.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9924   -0.0111   -0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1084   -0.3430   -1.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2722    0.4314   -1.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3237    1.5664   -0.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4896    2.3432   -0.8372 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2033    1.9081   -0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    1.1445   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7178   -0.3803   -0.2765 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5950   -1.0279   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5235   -0.6001    0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9988    1.0685    1.4470 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8242    1.0685    0.0866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9488    0.5559   -0.5241 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5948   -0.6276   -1.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7388   -1.4212   -1.2331 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4908   -2.6986   -1.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3680   -2.9384   -2.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5479   -3.5871   -2.0638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8544   -0.6178   -1.8188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7643   -0.2538   -0.8265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3752    0.6662   -2.4820 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5375    0.3777   -3.5333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6246    1.5229   -1.4675 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5818    2.3086   -0.7946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7669    2.4536    2.0507 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8092    3.3169    1.7140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5871    2.2886    3.5132 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3420    2.8241    3.8811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6588   -1.2987    4.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3379    0.9382    5.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051    0.8177    2.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6651   -3.0336   -0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196   -4.5738   -1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5147   -2.2939   -2.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1404   -1.2049   -2.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1597    0.1679   -2.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2221    2.1848   -0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2413    2.7976    0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1709    1.4056    0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6463    0.2895    1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9785    0.6691    1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7194    0.2689    0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9796   -1.6521   -0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7701   -4.1170   -1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3605   -1.2265   -2.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6579   -0.0355   -1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2769    1.1849   -2.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0862   -0.1294   -4.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9208    2.1522   -2.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8760    1.8261    0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8078    2.7900    1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4242    4.0191    1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3327    2.9859    4.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1592    3.5580    3.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 16 24  1  0
 24 25  1  0
 25 26  2  0
  6 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 31 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 27 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43  4  1  0
 26  8  1  0
 39 29  1  0
 25 12  1  0
 23 17  1  0
  3 45  1  0
  4 46  1  1
  6 47  1  1
  9 48  1  0
 11 49  1  0
 15 50  1  0
 18 51  1  0
 19 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 26 56  1  0
 27 57  1  6
 29 58  1  1
 31 59  1  1
 34 60  1  0
 35 61  1  6
 36 62  1  0
 37 63  1  6
 38 64  1  0
 39 65  1  6
 40 66  1  0
 41 67  1  6
 42 68  1  0
 43 69  1  1
 44 70  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      -1.859  -1.359   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.802   0.186   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.558  -2.174   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.212  -2.077   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.436   0.904   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.097   1.007   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.808  -1.462   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.615  -3.712   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.514  -1.263   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.264  -3.616   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.872   0.077   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.463   0.276   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.238   0.801   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -5.770   1.096   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.289   2.340   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.546  -0.019   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.655   3.065   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.905   0.712   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.956   2.250   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.316   2.969   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -4.437   3.406   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.437   4.946   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.770   5.716   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.104   4.946   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.104   3.406   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.770   2.636   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -8.438   2.636   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -8.438   5.716   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -5.770   7.256   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.103   5.716   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.103   7.256   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -1.769   4.946   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -9.771   4.946   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -11.105   5.716   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -12.439   4.946   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -12.439   3.406   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -11.105   2.636   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.771   3.406   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -11.105   1.096   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -13.773   2.636   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -13.773   5.716   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -11.105   7.256   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -12.439   8.026   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -9.772   8.026   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9   10                                                  
CONECT    5    2   11                                                       
CONECT    6    2   12                                                       
CONECT    7    3   11                                                       
CONECT    8    3                                                            
CONECT    9    4   12                                                       
CONECT   10    4                                                            
CONECT   11    5   13    7                                                  
CONECT   12    6   14    9                                                  
CONECT   13   11   15   16                                                  
CONECT   14   12   26                                                       
CONECT   15   13   17                                                       
CONECT   16   13   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   19                                                       
CONECT   19   17   20   18                                                  
CONECT   20   19                                                            
CONECT   21   22   26                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   14   25   21                                                  
CONECT   27   25   38                                                       
CONECT   28   24                                                            
CONECT   29   23                                                            
CONECT   30   22   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   34   38                                                       
CONECT   34   33   35   42                                                  
CONECT   35   34   36   41                                                  
CONECT   36   35   37   40                                                  
CONECT   37   36   38   39                                                  
CONECT   38   27   37   33                                                  
CONECT   39   37                                                            
CONECT   40   36                                                            
CONECT   41   35                                                            
CONECT   42   34   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

COMPND    HMDB0301685
HETATM    1  O1  UNL     1      -3.889   1.635   5.006  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.273   0.718   4.382  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.952  -0.428   4.014  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.832   0.946   4.085  1.00  0.00           C  
HETATM    5  O3  UNL     1      -1.261  -0.105   3.402  1.00  0.00           O  
HETATM    6  C3  UNL     1      -0.919   0.190   2.097  1.00  0.00           C  
HETATM    7  O4  UNL     1      -0.759  -0.913   1.267  1.00  0.00           O  
HETATM    8  C4  UNL     1       0.334  -1.281   0.543  1.00  0.00           C  
HETATM    9  C5  UNL     1       0.254  -2.432  -0.225  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.291  -2.900  -0.994  1.00  0.00           C  
HETATM   11  O5  UNL     1       1.203  -4.056  -1.763  1.00  0.00           O  
HETATM   12  C7  UNL     1       2.473  -2.175  -0.995  1.00  0.00           C  
HETATM   13  C8  UNL     1       3.503  -2.640  -1.759  1.00  0.00           C  
HETATM   14  O6  UNL     1       3.449  -3.678  -2.460  1.00  0.00           O  
HETATM   15  C9  UNL     1       4.688  -1.924  -1.768  1.00  0.00           C  
HETATM   16  C10 UNL     1       4.763  -0.785  -1.005  1.00  0.00           C  
HETATM   17  C11 UNL     1       5.992  -0.011  -0.992  1.00  0.00           C  
HETATM   18  C12 UNL     1       7.108  -0.343  -1.707  1.00  0.00           C  
HETATM   19  C13 UNL     1       8.272   0.431  -1.662  1.00  0.00           C  
HETATM   20  C14 UNL     1       8.324   1.566  -0.883  1.00  0.00           C  
HETATM   21  O7  UNL     1       9.490   2.343  -0.837  1.00  0.00           O  
HETATM   22  C15 UNL     1       7.203   1.908  -0.160  1.00  0.00           C  
HETATM   23  C16 UNL     1       6.057   1.144  -0.205  1.00  0.00           C  
HETATM   24  O8  UNL     1       3.718  -0.380  -0.276  1.00  0.00           O  
HETATM   25  C17 UNL     1       2.595  -1.028  -0.248  1.00  0.00           C  
HETATM   26  C18 UNL     1       1.523  -0.600   0.509  1.00  0.00           C  
HETATM   27  C19 UNL     1      -1.999   1.069   1.447  1.00  0.00           C  
HETATM   28  O9  UNL     1      -1.824   1.068   0.087  1.00  0.00           O  
HETATM   29  C20 UNL     1      -2.949   0.556  -0.524  1.00  0.00           C  
HETATM   30  O10 UNL     1      -2.595  -0.628  -1.188  1.00  0.00           O  
HETATM   31  C21 UNL     1      -3.739  -1.421  -1.233  1.00  0.00           C  
HETATM   32  C22 UNL     1      -3.491  -2.699  -1.946  1.00  0.00           C  
HETATM   33  O11 UNL     1      -2.368  -2.938  -2.412  1.00  0.00           O  
HETATM   34  O12 UNL     1      -4.548  -3.587  -2.064  1.00  0.00           O  
HETATM   35  C23 UNL     1      -4.854  -0.618  -1.819  1.00  0.00           C  
HETATM   36  O13 UNL     1      -5.764  -0.254  -0.827  1.00  0.00           O  
HETATM   37  C24 UNL     1      -4.375   0.666  -2.482  1.00  0.00           C  
HETATM   38  O14 UNL     1      -3.538   0.378  -3.533  1.00  0.00           O  
HETATM   39  C25 UNL     1      -3.625   1.523  -1.468  1.00  0.00           C  
HETATM   40  O15 UNL     1      -4.582   2.309  -0.795  1.00  0.00           O  
HETATM   41  C26 UNL     1      -1.767   2.454   2.051  1.00  0.00           C  
HETATM   42  O16 UNL     1      -2.809   3.317   1.714  1.00  0.00           O  
HETATM   43  C27 UNL     1      -1.587   2.289   3.513  1.00  0.00           C  
HETATM   44  O17 UNL     1      -0.342   2.824   3.881  1.00  0.00           O  
HETATM   45  H1  UNL     1      -3.659  -1.299   4.429  1.00  0.00           H  
HETATM   46  H2  UNL     1      -1.338   0.938   5.105  1.00  0.00           H  
HETATM   47  H3  UNL     1      -0.005   0.818   2.132  1.00  0.00           H  
HETATM   48  H4  UNL     1      -0.665  -3.034  -0.250  1.00  0.00           H  
HETATM   49  H5  UNL     1       0.320  -4.574  -1.745  1.00  0.00           H  
HETATM   50  H6  UNL     1       5.515  -2.294  -2.379  1.00  0.00           H  
HETATM   51  H7  UNL     1       7.140  -1.205  -2.329  1.00  0.00           H  
HETATM   52  H8  UNL     1       9.160   0.168  -2.230  1.00  0.00           H  
HETATM   53  H9  UNL     1      10.222   2.185  -0.168  1.00  0.00           H  
HETATM   54  H10 UNL     1       7.241   2.798   0.452  1.00  0.00           H  
HETATM   55  H11 UNL     1       5.171   1.406   0.362  1.00  0.00           H  
HETATM   56  H12 UNL     1       1.646   0.290   1.076  1.00  0.00           H  
HETATM   57  H13 UNL     1      -2.979   0.669   1.695  1.00  0.00           H  
HETATM   58  H14 UNL     1      -3.719   0.269   0.239  1.00  0.00           H  
HETATM   59  H15 UNL     1      -3.980  -1.652  -0.155  1.00  0.00           H  
HETATM   60  H16 UNL     1      -4.770  -4.117  -1.213  1.00  0.00           H  
HETATM   61  H17 UNL     1      -5.360  -1.227  -2.589  1.00  0.00           H  
HETATM   62  H18 UNL     1      -6.658  -0.036  -1.207  1.00  0.00           H  
HETATM   63  H19 UNL     1      -5.277   1.185  -2.859  1.00  0.00           H  
HETATM   64  H20 UNL     1      -4.086  -0.129  -4.213  1.00  0.00           H  
HETATM   65  H21 UNL     1      -2.921   2.152  -2.015  1.00  0.00           H  
HETATM   66  H22 UNL     1      -4.876   1.826   0.034  1.00  0.00           H  
HETATM   67  H23 UNL     1      -0.808   2.790   1.600  1.00  0.00           H  
HETATM   68  H24 UNL     1      -2.424   4.019   1.132  1.00  0.00           H  
HETATM   69  H25 UNL     1      -2.333   2.986   4.005  1.00  0.00           H  
HETATM   70  H26 UNL     1      -0.159   3.558   3.239  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   45
CONECT    4    5   43   46
CONECT    5    6
CONECT    6    7   27   47
CONECT    7    8
CONECT    8    9    9   26
CONECT    9   10   48
CONECT   10   11   12   12
CONECT   11   49
CONECT   12   13   25
CONECT   13   14   14   15
CONECT   15   16   16   50
CONECT   16   17   24
CONECT   17   18   18   23
CONECT   18   19   51
CONECT   19   20   20   52
CONECT   20   21   22
CONECT   21   53
CONECT   22   23   23   54
CONECT   23   55
CONECT   24   25
CONECT   25   26   26
CONECT   26   56
CONECT   27   28   41   57
CONECT   28   29
CONECT   29   30   39   58
CONECT   30   31
CONECT   31   32   35   59
CONECT   32   33   33   34
CONECT   34   60
CONECT   35   36   37   61
CONECT   36   62
CONECT   37   38   39   63
CONECT   38   64
CONECT   39   40   65
CONECT   40   66
CONECT   41   42   43   67
CONECT   42   68
CONECT   43   44   69
CONECT   44   70
END

HMDB0301685
     RDKit          3D
Apigenin 7-O-diglucuronide
 70 74  0  0  0  0  0  0  0  0999 V2000
   -3.8886    1.6353    5.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2726    0.7178    4.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9522   -0.4284    4.0139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8322    0.9461    4.0850 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2610   -0.1054    3.4018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186    0.1902    2.0967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7589   -0.9127    1.2666 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3337   -1.2806    0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2545   -2.4318   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906   -2.9002   -0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2034   -4.0560   -1.7625 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4726   -2.1752   -0.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5031   -2.6398   -1.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488   -3.6783   -2.4599 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6884   -1.9243   -1.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7628   -0.7847   -1.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9924   -0.0111   -0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1084   -0.3430   -1.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2722    0.4314   -1.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3237    1.5664   -0.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4896    2.3432   -0.8372 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2033    1.9081   -0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    1.1445   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7178   -0.3803   -0.2765 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5950   -1.0279   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5235   -0.6001    0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9988    1.0685    1.4470 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8242    1.0685    0.0866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9488    0.5559   -0.5241 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5948   -0.6276   -1.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7388   -1.4212   -1.2331 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4908   -2.6986   -1.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3680   -2.9384   -2.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5479   -3.5871   -2.0638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8544   -0.6178   -1.8188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7643   -0.2538   -0.8265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3752    0.6662   -2.4820 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5375    0.3777   -3.5333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6246    1.5229   -1.4675 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5818    2.3086   -0.7946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7669    2.4536    2.0507 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8092    3.3169    1.7140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5871    2.2886    3.5132 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3420    2.8241    3.8811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6588   -1.2987    4.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3379    0.9382    5.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051    0.8177    2.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6651   -3.0336   -0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196   -4.5738   -1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5147   -2.2939   -2.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1404   -1.2049   -2.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1597    0.1679   -2.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2221    2.1848   -0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2413    2.7976    0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1709    1.4056    0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6463    0.2895    1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9785    0.6691    1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7194    0.2689    0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9796   -1.6521   -0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7701   -4.1170   -1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3605   -1.2265   -2.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6579   -0.0355   -1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2769    1.1849   -2.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0862   -0.1294   -4.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9208    2.1522   -2.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8760    1.8261    0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8078    2.7900    1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4242    4.0191    1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3327    2.9859    4.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1592    3.5580    3.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 16 24  1  0
 24 25  1  0
 25 26  2  0
  6 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 31 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 27 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43  4  1  0
 26  8  1  0
 39 29  1  0
 25 12  1  0
 23 17  1  0
  3 45  1  0
  4 46  1  1
  6 47  1  1
  9 48  1  0
 11 49  1  0
 15 50  1  0
 18 51  1  0
 19 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 26 56  1  0
 27 57  1  6
 29 58  1  1
 31 59  1  1
 34 60  1  0
 35 61  1  6
 36 62  1  0
 37 63  1  6
 38 64  1  0
 39 65  1  6
 40 66  1  0
 41 67  1  6
 42 68  1  0
 43 69  1  1
 44 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Apigenin-7-O-glucuronopyranosyl(1--2)-glucuronopyranoside	MeSH

Chemical Formula

C₂₇H₂₆O₁₇

Average Molecular Weight

622.4851

Monoisotopic Molecular Weight

622.116999406

IUPAC Name

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

Traditional Name

(2S,3S,4S,5R,6R)-6-{[(2S,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)=O)O[C@@H]([C@H]1O)C(O)=O

InChI Identifier

InChI=1S/C27H26O17/c28-9-3-1-8(2-4-9)13-7-12(30)15-11(29)5-10(6-14(15)41-13)40-27-23(19(34)18(33)22(43-27)25(38)39)44-26-20(35)16(31)17(32)21(42-26)24(36)37/h1-7,16-23,26-29,31-35H,(H,36,37)(H,38,39)/t16-,17-,18-,19-,20+,21-,22-,23+,26-,27+/m0/s1

InChI Key

SJFTVAAHLRFBST-DBFWEQBMSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glucuronides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Common verbena (FooDB: FOOD00196)

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	0.86	ALOGPS
logP	-0.69	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	2.6	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	279.43 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	137.21 m³·mol⁻¹	ChemAxon
Polarizability	56.14 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	231.039	32859911
AllCCS	[M+H-H2O]+	229.882	32859911
AllCCS	[M+Na]+	232.365	32859911
AllCCS	[M+NH4]+	232.074	32859911
AllCCS	[M-H]-	228.126	32859911
AllCCS	[M+Na-2H]-	230.181	32859911
AllCCS	[M+HCOO]-	232.576	32859911
DeepCCS	[M+H]+	227.129	30932474
DeepCCS	[M-H]-	224.997	30932474
DeepCCS	[M-2H]-	258.736	30932474
DeepCCS	[M+Na]+	233.127	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Apigenin 7-O-diglucuronide,3TMS,isomer #51	C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	5134.1	Semi standard non polar	33892256
Apigenin 7-O-diglucuronide,3TMS,isomer #51	C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4723.6	Standard non polar	33892256
Apigenin 7-O-diglucuronide,3TMS,isomer #51	C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	7223.3	Standard polar	33892256
Apigenin 7-O-diglucuronide,3TMS,isomer #53	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	5140.6	Semi standard non polar	33892256
Apigenin 7-O-diglucuronide,3TMS,isomer #53	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	4751.3	Standard non polar	33892256
Apigenin 7-O-diglucuronide,3TMS,isomer #53	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	7308.3	Standard polar	33892256
Apigenin 7-O-diglucuronide,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)O[C@H](C(=O)O)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	5636.9	Semi standard non polar	33892256
Apigenin 7-O-diglucuronide,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)O[C@H](C(=O)O)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	5239.0	Standard non polar	33892256
Apigenin 7-O-diglucuronide,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)O[C@H](C(=O)O)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	7580.5	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 7-O-diglucuronide 10V, Positive-QTOF	splash10-00di-0280916000-1029b4637052e76fa156	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-O-diglucuronide 20V, Positive-QTOF	splash10-00di-0190300000-40cfd705480ba9ebdd33	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-O-diglucuronide 40V, Positive-QTOF	splash10-00di-1390100000-ad96d0c3e421f93a0c3c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-O-diglucuronide 10V, Negative-QTOF	splash10-01di-2782978000-0373b7a896c31a063289	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-O-diglucuronide 20V, Negative-QTOF	splash10-014i-1692411000-8bd18201f7126bebf0e2	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-O-diglucuronide 40V, Negative-QTOF	splash10-014j-3981100000-b075119ecdf925181faa	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-O-diglucuronide 10V, Positive-QTOF	splash10-00di-0090004000-7ee9987680b44bbf55ec	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-O-diglucuronide 20V, Positive-QTOF	splash10-00di-0090000000-60b322ff74af8a765580	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-O-diglucuronide 40V, Positive-QTOF	splash10-00di-0090000000-60b322ff74af8a765580	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-O-diglucuronide 10V, Negative-QTOF	splash10-01b9-0090006000-8b2948670609326a638c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-O-diglucuronide 20V, Negative-QTOF	splash10-014i-0090000000-0f9cf513153f5787dba6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-O-diglucuronide 40V, Negative-QTOF	splash10-014i-0090000000-74726919fa50baee1637	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

FDB000152

KNApSAcK ID

C00003414

Chemspider ID

4589608

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5488004

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-O-diglucuronide (HMDB0301685)

MOL for HMDB0301685 (Apigenin 7-O-diglucuronide)

3D MOL for HMDB0301685 (Apigenin 7-O-diglucuronide)

3D SDF for HMDB0301685 (Apigenin 7-O-diglucuronide)

3D-SDF for HMDB0301685 (Apigenin 7-O-diglucuronide)

PDB for HMDB0301685 (Apigenin 7-O-diglucuronide)

3D PDB for HMDB0301685 (Apigenin 7-O-diglucuronide)

SMILES for HMDB0301685 (Apigenin 7-O-diglucuronide)

INCHI for HMDB0301685 (Apigenin 7-O-diglucuronide)

Structure for HMDB0301685 (Apigenin 7-O-diglucuronide)

3D Structure for HMDB0301685 (Apigenin 7-O-diglucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra