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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 20:46:30 UTC

Update Date

2021-09-23 20:46:30 UTC

HMDB ID

HMDB0302800

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Apigenin 7-di-O-xyloside

Description

5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-{[(2S,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4H-chromen-4-one 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. Based on a literature review very few articles have been published on 5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-{[(2S,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4H-chromen-4-one.

Structure

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


  Mrv0541 02241220422D          

 40 44  0  0  0  0            999 V2000
   -3.4768   -1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4768   -3.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623   -2.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -1.4432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -3.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334   -2.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -3.9183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5245   -0.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2021    0.6649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.1625   -0.7634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.9057   -1.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5550   -1.4890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5564    1.3806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5186    3.0302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2423    2.6342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2612    1.8094    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1278    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9849    1.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4998    3.8550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9471    3.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0901    2.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2 19  1  0  0  0  0
 19  3  2  0  0  0  0
  3  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  2  0  0  0  0
  4  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 12 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  7 16  2  0  0  0  0
 15 18  1  0  0  0  0
  3 17  1  0  0  0  0
  2 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  1  0  0  0
 22 23  1  0  0  0  0
 22 29  1  6  0  0  0
 23 24  1  0  0  0  0
 23 27  1  1  0  0  0
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 25 26  1  1  0  0  0
 24 28  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
 31 36  1  1  0  0  0
 32 33  1  0  0  0  0
 32 40  1  6  0  0  0
 33 34  1  0  0  0  0
 33 38  1  1  0  0  0
 34 35  1  0  0  0  0
 35 37  1  1  0  0  0
 34 39  1  6  0  0  0
M  END

HMDB0302800
     RDKit          3D
Apigenin 7-di-O-xyloside
 66 70  0  0  0  0  0  0  0  0999 V2000
    4.8286    2.9351   -3.3790 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9986    0.2160    2.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9390    0.3802    1.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7614    0.6839   -0.0910 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6970    0.7658   -0.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3991    0.1283   -1.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5305    1.5924   -2.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7611    2.4899   -4.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
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 39 66  1  0
M  END


  Mrv0541 02241220422D          

 40 44  0  0  0  0            999 V2000
   -3.4768   -1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 12 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  7 16  2  0  0  0  0
 15 18  1  0  0  0  0
  3 17  1  0  0  0  0
  2 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  1  0  0  0
 22 23  1  0  0  0  0
 22 29  1  6  0  0  0
 23 24  1  0  0  0  0
 23 27  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 24 28  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
 31 36  1  1  0  0  0
 32 33  1  0  0  0  0
 32 40  1  6  0  0  0
 33 34  1  0  0  0  0
 33 38  1  1  0  0  0
 34 35  1  0  0  0  0
 35 37  1  1  0  0  0
 34 39  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0302800

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@H]1O[C@@H](O[C@H]2O[C@@H](OC3=CC4=C(C(O)=C3)C(=O)C=C(O4)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H26O15/c26-9-3-1-8(2-4-9)13-7-12(28)15-11(27)5-10(6-14(15)37-13)36-23-20(33)17(30)21(34)25(39-23)40-24-19(32)16(29)18(31)22(35)38-24/h1-7,16-27,29-35H/t16-,17+,18-,19+,20+,21-,22-,23+,24-,25+/m0/s1

> <INCHI_KEY>
AYWNPQYSGVEBBX-DXIOFANKSA-N

> <FORMULA>
C25H26O15

> <MOLECULAR_WEIGHT>
566.4649

> <EXACT_MASS>
566.127170162

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
52.99585038584627

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.22

> <JCHEM_LOGP>
-0.7999926046666666

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.931546913487674

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.304891357723156

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7120191320181855

> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999996

> <JCHEM_REFRACTIVITY>
127.60639999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.06e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302800
     RDKit          3D
Apigenin 7-di-O-xyloside
 66 70  0  0  0  0  0  0  0  0999 V2000
    4.8286    2.9351   -3.3790 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8007    2.2259   -2.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9234    2.1025   -1.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8805    1.3281   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0183    1.1794    0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2196    1.7932    0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2924    1.6339    1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1980    0.8482    2.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2604    0.6695    3.0928 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9986    0.2160    2.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9390    0.3802    1.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7614    0.6839   -0.0910 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6970    0.7658   -0.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5692    0.0882   -0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991    0.1283   -1.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3418   -0.5908   -0.7501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9427   -0.7067   -1.3186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8348   -0.2889   -0.3393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9043   -1.1149   -0.1180 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5986   -0.5598    0.9837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8897   -0.2278    0.6853 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0538    1.1393    0.8974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3049    1.6020    0.5733 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4923    2.8036    1.2947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4242    0.6705    0.9522 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7451   -0.2185   -0.0776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9536   -0.1697    2.1202 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5033    0.6982    3.1180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8019   -1.0261    1.5977 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3442   -2.1312    0.9806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310   -2.5178    0.2994 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4540   -3.4016   -0.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1793   -2.8828   -0.2785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2099   -2.3009    0.5519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0955   -2.2040   -1.6296 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2601   -2.3990   -2.3280 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780    0.8943   -2.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5305    1.5924   -2.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5578    2.3808   -3.8660 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    1.5288   -1.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8063    2.6478   -1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3492    2.4346   -0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2205    2.1480    0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9490   -0.0563    3.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9310   -0.4136    3.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0166   -0.1165    1.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6139   -0.5166    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0231   -0.1095   -2.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6432   -1.1207   -0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2029   -0.4366   -0.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4330    1.8682   -0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1958    3.5780    0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2827    1.2592    1.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7349   -0.2532   -0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7255   -0.8722    2.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5723    0.5141    3.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2229   -1.3499    2.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3783   -2.8790    1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -2.6257    1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0979   -3.7061    0.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0551   -3.9812   -0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4488   -2.3967    1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1884   -2.5158   -2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1908   -2.1163   -3.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5010    0.9789   -2.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7611    2.4899   -4.4855 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
 16 17  1  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
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 19 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 15 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40  2  1  0
 11  5  1  0
 40 13  1  0
 35 17  1  0
 29 21  1  0
  3 41  1  0
  6 42  1  0
  7 43  1  0
  9 44  1  0
 10 45  1  0
 11 46  1  0
 14 47  1  0
 17 48  1  6
 19 49  1  6
 21 50  1  6
 23 51  1  6
 24 52  1  0
 25 53  1  1
 26 54  1  0
 27 55  1  1
 28 56  1  0
 29 57  1  1
 30 58  1  0
 31 59  1  1
 32 60  1  0
 33 61  1  6
 34 62  1  0
 35 63  1  6
 36 64  1  0
 37 65  1  0
 39 66  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.490  -2.694   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.824  -3.464   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.490  -5.774   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.156  -5.004   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.156  -3.464   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.823  -2.694   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.823  -5.774   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.489  -5.004   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.489  -3.464   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.155  -2.694   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.178  -0.384   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.155  -1.154   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.178  -3.464   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.512  -2.694   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.512  -1.154   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.823  -7.314   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -6.490  -7.314   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.846  -0.384   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -7.824  -5.004   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -9.231  -0.028   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -10.038   1.284   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -11.577   1.241   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -12.310  -0.113   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -11.503  -1.425   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.964  -1.382   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -9.157  -2.694   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0     -13.849  -0.156   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -12.236  -2.779   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -12.384   2.553   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -6.639   2.577   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -5.288   3.317   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.252   4.856   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.568   5.656   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.919   4.917   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.954   3.378   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.972   2.516   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -9.305   2.639   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -6.533   7.196   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -9.235   5.718   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -3.902   5.596   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1   19   26                                                  
CONECT    3   19    4   17                                                  
CONECT    4    3    5    7                                                  
CONECT    5    1    6    4                                                  
CONECT    6    5    9                                                       
CONECT    7    4    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    6    8   10                                                  
CONECT   10    9   12   13                                                  
CONECT   11   12   15                                                       
CONECT   12   10   11                                                       
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   11   14   18                                                  
CONECT   16    7                                                            
CONECT   17    3                                                            
CONECT   18   15                                                            
CONECT   19    2    3                                                       
CONECT   20   21   25                                                       
CONECT   21   20   22   37                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   24   27                                                  
CONECT   24   23   25   28                                                  
CONECT   25   20   24   26                                                  
CONECT   26    2   25                                                       
CONECT   27   23                                                            
CONECT   28   24                                                            
CONECT   29   22                                                            
CONECT   30   31   35                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33   40                                                  
CONECT   33   32   34   38                                                  
CONECT   34   33   35   39                                                  
CONECT   35   30   34   37                                                  
CONECT   36   31                                                            
CONECT   37   21   35                                                       
CONECT   38   33                                                            
CONECT   39   34                                                            
CONECT   40   32                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

COMPND    HMDB0302800
HETATM    1  O1  UNL     1       4.829   2.935  -3.379  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.801   2.226  -2.347  1.00  0.00           C  
HETATM    3  C2  UNL     1       5.923   2.102  -1.519  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.880   1.328  -0.399  1.00  0.00           C  
HETATM    5  C4  UNL     1       7.018   1.179   0.475  1.00  0.00           C  
HETATM    6  C5  UNL     1       8.220   1.793   0.258  1.00  0.00           C  
HETATM    7  C6  UNL     1       9.292   1.634   1.111  1.00  0.00           C  
HETATM    8  C7  UNL     1       9.198   0.848   2.218  1.00  0.00           C  
HETATM    9  O2  UNL     1      10.260   0.669   3.093  1.00  0.00           O  
HETATM   10  C8  UNL     1       7.999   0.216   2.462  1.00  0.00           C  
HETATM   11  C9  UNL     1       6.939   0.380   1.610  1.00  0.00           C  
HETATM   12  O3  UNL     1       4.761   0.684  -0.091  1.00  0.00           O  
HETATM   13  C10 UNL     1       3.697   0.766  -0.824  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.569   0.088  -0.472  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.399   0.128  -1.204  1.00  0.00           C  
HETATM   16  O4  UNL     1       0.342  -0.591  -0.750  1.00  0.00           O  
HETATM   17  C13 UNL     1      -0.943  -0.707  -1.319  1.00  0.00           C  
HETATM   18  O5  UNL     1      -1.835  -0.289  -0.339  1.00  0.00           O  
HETATM   19  C14 UNL     1      -2.904  -1.115  -0.118  1.00  0.00           C  
HETATM   20  O6  UNL     1      -3.599  -0.560   0.984  1.00  0.00           O  
HETATM   21  C15 UNL     1      -4.890  -0.228   0.685  1.00  0.00           C  
HETATM   22  O7  UNL     1      -5.054   1.139   0.897  1.00  0.00           O  
HETATM   23  C16 UNL     1      -6.305   1.602   0.573  1.00  0.00           C  
HETATM   24  O8  UNL     1      -6.492   2.804   1.295  1.00  0.00           O  
HETATM   25  C17 UNL     1      -7.424   0.670   0.952  1.00  0.00           C  
HETATM   26  O9  UNL     1      -7.745  -0.218  -0.078  1.00  0.00           O  
HETATM   27  C18 UNL     1      -6.954  -0.170   2.120  1.00  0.00           C  
HETATM   28  O10 UNL     1      -6.503   0.698   3.118  1.00  0.00           O  
HETATM   29  C19 UNL     1      -5.802  -1.026   1.598  1.00  0.00           C  
HETATM   30  O11 UNL     1      -6.344  -2.131   0.981  1.00  0.00           O  
HETATM   31  C20 UNL     1      -2.531  -2.518   0.299  1.00  0.00           C  
HETATM   32  O12 UNL     1      -3.454  -3.402  -0.292  1.00  0.00           O  
HETATM   33  C21 UNL     1      -1.179  -2.883  -0.278  1.00  0.00           C  
HETATM   34  O13 UNL     1      -0.210  -2.301   0.552  1.00  0.00           O  
HETATM   35  C22 UNL     1      -1.095  -2.204  -1.630  1.00  0.00           C  
HETATM   36  O14 UNL     1      -2.260  -2.399  -2.328  1.00  0.00           O  
HETATM   37  C23 UNL     1       1.378   0.894  -2.348  1.00  0.00           C  
HETATM   38  C24 UNL     1       2.531   1.592  -2.717  1.00  0.00           C  
HETATM   39  O15 UNL     1       2.558   2.381  -3.866  1.00  0.00           O  
HETATM   40  C25 UNL     1       3.677   1.529  -1.964  1.00  0.00           C  
HETATM   41  H1  UNL     1       6.806   2.648  -1.817  1.00  0.00           H  
HETATM   42  H2  UNL     1       8.349   2.435  -0.615  1.00  0.00           H  
HETATM   43  H3  UNL     1      10.221   2.148   0.884  1.00  0.00           H  
HETATM   44  H4  UNL     1      10.949  -0.056   3.010  1.00  0.00           H  
HETATM   45  H5  UNL     1       7.931  -0.414   3.354  1.00  0.00           H  
HETATM   46  H6  UNL     1       6.017  -0.116   1.814  1.00  0.00           H  
HETATM   47  H7  UNL     1       2.614  -0.517   0.447  1.00  0.00           H  
HETATM   48  H8  UNL     1      -1.023  -0.109  -2.243  1.00  0.00           H  
HETATM   49  H9  UNL     1      -3.643  -1.121  -0.955  1.00  0.00           H  
HETATM   50  H10 UNL     1      -5.203  -0.437  -0.351  1.00  0.00           H  
HETATM   51  H11 UNL     1      -6.433   1.868  -0.488  1.00  0.00           H  
HETATM   52  H12 UNL     1      -6.196   3.578   0.776  1.00  0.00           H  
HETATM   53  H13 UNL     1      -8.283   1.259   1.279  1.00  0.00           H  
HETATM   54  H14 UNL     1      -8.735  -0.253  -0.229  1.00  0.00           H  
HETATM   55  H15 UNL     1      -7.726  -0.872   2.479  1.00  0.00           H  
HETATM   56  H16 UNL     1      -5.572   0.514   3.342  1.00  0.00           H  
HETATM   57  H17 UNL     1      -5.223  -1.350   2.510  1.00  0.00           H  
HETATM   58  H18 UNL     1      -6.378  -2.879   1.656  1.00  0.00           H  
HETATM   59  H19 UNL     1      -2.501  -2.626   1.394  1.00  0.00           H  
HETATM   60  H20 UNL     1      -4.098  -3.706   0.401  1.00  0.00           H  
HETATM   61  H21 UNL     1      -1.055  -3.981  -0.359  1.00  0.00           H  
HETATM   62  H22 UNL     1      -0.449  -2.397   1.511  1.00  0.00           H  
HETATM   63  H23 UNL     1      -0.188  -2.516  -2.192  1.00  0.00           H  
HETATM   64  H24 UNL     1      -2.191  -2.116  -3.265  1.00  0.00           H  
HETATM   65  H25 UNL     1       0.501   0.979  -2.978  1.00  0.00           H  
HETATM   66  H26 UNL     1       1.761   2.490  -4.485  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   40
CONECT    3    4    4   41
CONECT    4    5   12
CONECT    5    6    6   11
CONECT    6    7   42
CONECT    7    8    8   43
CONECT    8    9   10
CONECT    9   44
CONECT   10   11   11   45
CONECT   11   46
CONECT   12   13
CONECT   13   14   14   40
CONECT   14   15   47
CONECT   15   16   37   37
CONECT   16   17
CONECT   17   18   35   48
CONECT   18   19
CONECT   19   20   31   49
CONECT   20   21
CONECT   21   22   29   50
CONECT   22   23
CONECT   23   24   25   51
CONECT   24   52
CONECT   25   26   27   53
CONECT   26   54
CONECT   27   28   29   55
CONECT   28   56
CONECT   29   30   57
CONECT   30   58
CONECT   31   32   33   59
CONECT   32   60
CONECT   33   34   35   61
CONECT   34   62
CONECT   35   36   63
CONECT   36   64
CONECT   37   38   65
CONECT   38   39   40   40
CONECT   39   66
END

HMDB0302800
     RDKit          3D
Apigenin 7-di-O-xyloside
 66 70  0  0  0  0  0  0  0  0999 V2000
    4.8286    2.9351   -3.3790 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8007    2.2259   -2.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9234    2.1025   -1.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8805    1.3281   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0183    1.1794    0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2196    1.7932    0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2924    1.6339    1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1980    0.8482    2.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2604    0.6695    3.0928 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9986    0.2160    2.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9390    0.3802    1.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7614    0.6839   -0.0910 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6970    0.7658   -0.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5692    0.0882   -0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991    0.1283   -1.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3418   -0.5908   -0.7501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9427   -0.7067   -1.3186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8348   -0.2889   -0.3393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9043   -1.1149   -0.1180 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5986   -0.5598    0.9837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8897   -0.2278    0.6853 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0538    1.1393    0.8974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3049    1.6020    0.5733 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4923    2.8036    1.2947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4242    0.6705    0.9522 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7451   -0.2185   -0.0776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9536   -0.1697    2.1202 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5033    0.6982    3.1180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8019   -1.0261    1.5977 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3442   -2.1312    0.9806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310   -2.5178    0.2994 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4540   -3.4016   -0.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1793   -2.8828   -0.2785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2099   -2.3009    0.5519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0955   -2.2040   -1.6296 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2601   -2.3990   -2.3280 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780    0.8943   -2.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5305    1.5924   -2.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5578    2.3808   -3.8660 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    1.5288   -1.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8063    2.6478   -1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3492    2.4346   -0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2205    2.1480    0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9490   -0.0563    3.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9310   -0.4136    3.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0166   -0.1165    1.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6139   -0.5166    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0231   -0.1095   -2.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6432   -1.1207   -0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2029   -0.4366   -0.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4330    1.8682   -0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1958    3.5780    0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2827    1.2592    1.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7349   -0.2532   -0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7255   -0.8722    2.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5723    0.5141    3.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2229   -1.3499    2.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3783   -2.8790    1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -2.6257    1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0979   -3.7061    0.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0551   -3.9812   -0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4488   -2.3967    1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1884   -2.5158   -2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1908   -2.1163   -3.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5010    0.9789   -2.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7611    2.4899   -4.4855 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
 16 17  1  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
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 19 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 15 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40  2  1  0
 11  5  1  0
 40 13  1  0
 35 17  1  0
 29 21  1  0
  3 41  1  0
  6 42  1  0
  7 43  1  0
  9 44  1  0
 10 45  1  0
 11 46  1  0
 14 47  1  0
 17 48  1  6
 19 49  1  6
 21 50  1  6
 23 51  1  6
 24 52  1  0
 25 53  1  1
 26 54  1  0
 27 55  1  1
 28 56  1  0
 29 57  1  1
 30 58  1  0
 31 59  1  1
 32 60  1  0
 33 61  1  6
 34 62  1  0
 35 63  1  6
 36 64  1  0
 37 65  1  0
 39 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₂₆O₁₅

Average Molecular Weight

566.4649

Monoisotopic Molecular Weight

566.127170162

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

O[C@H]1O[C@@H](O[C@H]2O[C@@H](OC3=CC4=C(C(O)=C3)C(=O)C=C(O4)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C25H26O15/c26-9-3-1-8(2-4-9)13-7-12(28)15-11(27)5-10(6-14(15)37-13)36-23-20(33)17(30)21(34)25(39-23)40-24-19(32)16(29)18(31)22(35)38-24/h1-7,16-27,29-35H/t16-,17+,18-,19+,20+,21-,22-,23+,24-,25+/m0/s1

InChI Key

AYWNPQYSGVEBBX-DXIOFANKSA-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
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Phenolic glycoside
Glycosyl compound
O-glycosyl compound
Chromone
Disaccharide
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Oxane
Monocyclic benzene moiety
Pyran
Benzenoid
Vinylogous acid
Heteroaromatic compound
Hemiacetal
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Olive (FooDB: FOOD00121)

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	-0.22	ALOGPS
logP	-0.8	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	8.3	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	245.29 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	127.61 m³·mol⁻¹	ChemAxon
Polarizability	53 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	224.398	32859911
AllCCS	[M+H-H2O]+	222.868	32859911
AllCCS	[M+Na]+	226.175	32859911
AllCCS	[M+NH4]+	225.783	32859911
AllCCS	[M-H]-	218.48	32859911
AllCCS	[M+Na-2H]-	220.14	32859911
AllCCS	[M+HCOO]-	222.112	32859911
DeepCCS	[M+H]+	225.222	30932474
DeepCCS	[M-H]-	223.128	30932474
DeepCCS	[M-2H]-	256.794	30932474
DeepCCS	[M+Na]+	231.146	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Apigenin 7-di-O-xyloside,3TMS,isomer #47	C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](O[C@@H]3O[C@H](O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4878.2	Semi standard non polar	33892256
Apigenin 7-di-O-xyloside,3TMS,isomer #47	C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](O[C@@H]3O[C@H](O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4572.0	Standard non polar	33892256
Apigenin 7-di-O-xyloside,3TMS,isomer #47	C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](O[C@@H]3O[C@H](O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	6630.6	Standard polar	33892256
Apigenin 7-di-O-xyloside,4TMS,isomer #19	C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](O[C@@H]3O[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4745.5	Semi standard non polar	33892256
Apigenin 7-di-O-xyloside,4TMS,isomer #19	C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](O[C@@H]3O[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4557.4	Standard non polar	33892256
Apigenin 7-di-O-xyloside,4TMS,isomer #19	C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](O[C@@H]3O[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	6196.1	Standard polar	33892256
Apigenin 7-di-O-xyloside,4TMS,isomer #55	C[Si](C)(C)O[C@@H]1[C@@H](O[C@@H]2O[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O)[C@H]1O	4761.0	Semi standard non polar	33892256
Apigenin 7-di-O-xyloside,4TMS,isomer #55	C[Si](C)(C)O[C@@H]1[C@@H](O[C@@H]2O[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O)[C@H]1O	4560.7	Standard non polar	33892256
Apigenin 7-di-O-xyloside,4TMS,isomer #55	C[Si](C)(C)O[C@@H]1[C@@H](O[C@@H]2O[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O)[C@H]1O	6180.5	Standard polar	33892256
Apigenin 7-di-O-xyloside,4TMS,isomer #79	C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](O[C@@H]3O[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4715.1	Semi standard non polar	33892256
Apigenin 7-di-O-xyloside,4TMS,isomer #79	C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](O[C@@H]3O[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4564.1	Standard non polar	33892256
Apigenin 7-di-O-xyloside,4TMS,isomer #79	C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](O[C@@H]3O[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	6151.1	Standard polar	33892256
Apigenin 7-di-O-xyloside,4TMS,isomer #85	C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](O[C@@H]3O[C@H](O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4733.4	Semi standard non polar	33892256
Apigenin 7-di-O-xyloside,4TMS,isomer #85	C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](O[C@@H]3O[C@H](O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4567.7	Standard non polar	33892256
Apigenin 7-di-O-xyloside,4TMS,isomer #85	C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](O[C@@H]3O[C@H](O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	6179.7	Standard polar	33892256
Apigenin 7-di-O-xyloside,4TMS,isomer #88	C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](O[C@@H]3O[C@H](O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4762.3	Semi standard non polar	33892256
Apigenin 7-di-O-xyloside,4TMS,isomer #88	C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](O[C@@H]3O[C@H](O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4529.3	Standard non polar	33892256
Apigenin 7-di-O-xyloside,4TMS,isomer #88	C[Si](C)(C)OC1=CC(O[C@@H]2O[C@H](O[C@@H]3O[C@H](O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	6192.3	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-di-O-xyloside 10V, Positive-QTOF	splash10-0gi1-0960630000-9bbc6fdd4b695ee69537	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-di-O-xyloside 20V, Positive-QTOF	splash10-00di-0490200000-0159825d802ec28ea265	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-di-O-xyloside 40V, Positive-QTOF	splash10-00di-2590000000-89baaecca7831820176a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-di-O-xyloside 10V, Negative-QTOF	splash10-014i-6884690000-c2ca6b252e15bade4bdf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-di-O-xyloside 20V, Negative-QTOF	splash10-014i-3892110000-920b7e85a2549106a2f5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-di-O-xyloside 40V, Negative-QTOF	splash10-014i-2290000000-9330f7170e34e346a4e6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-di-O-xyloside 10V, Positive-QTOF	splash10-014i-0000090000-d60878680e83e295d49a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-di-O-xyloside 20V, Positive-QTOF	splash10-014i-0000090000-d60878680e83e295d49a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-di-O-xyloside 40V, Positive-QTOF	splash10-014j-0600960000-d4f9bdbcc85a7bf17603	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-di-O-xyloside 10V, Negative-QTOF	splash10-014i-0000090000-a40d02f5d0de9ee71e59	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-di-O-xyloside 20V, Negative-QTOF	splash10-014i-0000090000-90db245beb3b8a9f227d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-di-O-xyloside 40V, Negative-QTOF	splash10-0a4j-0900630000-907e61a136a11a7740d2	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

FDB006304

KNApSAcK ID

Not Available

Chemspider ID

59696397

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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-di-O-xyloside (HMDB0302800)

MOL for HMDB0302800 (Apigenin 7-di-O-xyloside)

3D MOL for HMDB0302800 (Apigenin 7-di-O-xyloside)

3D SDF for HMDB0302800 (Apigenin 7-di-O-xyloside)

3D-SDF for HMDB0302800 (Apigenin 7-di-O-xyloside)

PDB for HMDB0302800 (Apigenin 7-di-O-xyloside)

3D PDB for HMDB0302800 (Apigenin 7-di-O-xyloside)

SMILES for HMDB0302800 (Apigenin 7-di-O-xyloside)

INCHI for HMDB0302800 (Apigenin 7-di-O-xyloside)

Structure for HMDB0302800 (Apigenin 7-di-O-xyloside)

3D Structure for HMDB0302800 (Apigenin 7-di-O-xyloside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra