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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 03:07:48 UTC

Update Date

2021-09-24 03:07:48 UTC

HMDB ID

HMDB0303596

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2''-Galloylastragalin

Description

2''-galloylastragalin is a member of the class of compounds known as flavonoid-3-o-glycosides. Flavonoid-3-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. 2''-galloylastragalin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 2''-galloylastragalin can be found in japanese persimmon, which makes 2''-galloylastragalin a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241218232D          

 43 47  0  0  0  0            999 V2000
   -1.4288    0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -1.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570    0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5718   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5718   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570   -1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2852   -1.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -2.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141   -3.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8570   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5718   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0006    3.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8570   -2.6804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5718   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2852   -1.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
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 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 42 43  1  0  0  0  0
M  END

HMDB0303596
     RDKit          3D
2''-Galloylastragalin
 67 71  0  0  0  0  0  0  0  0999 V2000
    3.0771   -1.6178   -1.2939 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0528   -0.6612   -0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0952   -0.7024    0.4932 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117   -1.7660    0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5721    1.0558    0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3367    0.5805    1.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7733    0.0608    2.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5230   -0.4388    3.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8836   -0.4070    3.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4724    0.1232    2.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7280    0.6024    1.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5280    1.0700   -1.5052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9170   -2.2635    1.3744 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6380   -4.5567    1.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9808    0.4419   -0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8992    0.3997   -1.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7893    1.4374   -1.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5551   -2.8270    1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2462    1.5430    0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 42 66  1  0
 43 67  1  0
M  END


  Mrv0541 02241218232D          

 43 47  0  0  0  0            999 V2000
   -1.4288    0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8570   -2.6804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5718   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2852   -1.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5 18  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
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 23 30  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 37  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 39  2  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 42  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
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303596

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C28H24O15/c29-9-18-21(36)23(38)26(42-27(39)11-5-15(33)20(35)16(34)6-11)28(41-18)43-25-22(37)19-14(32)7-13(31)8-17(19)40-24(25)10-1-3-12(30)4-2-10/h1-8,18,21,23,26,28-36,38H,9H2

> <INCHI_KEY>
UWIQWJHBYRTKAL-UHFFFAOYSA-N

> <FORMULA>
C28H24O15

> <MOLECULAR_WEIGHT>
600.4812

> <EXACT_MASS>
600.111520098

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
56.43867120520345

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
1.743333909333333

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.946786524792675

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.424648205061857

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491253967970154

> <JCHEM_POLAR_SURFACE_AREA>
253.12999999999997

> <JCHEM_REFRACTIVITY>
143.05929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303596
     RDKit          3D
2''-Galloylastragalin
 67 71  0  0  0  0  0  0  0  0999 V2000
    3.0771   -1.6178   -1.2939 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0528   -0.6612   -0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0952   -0.7024    0.4932 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117   -1.7660    0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2509   -1.4034    0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5146   -0.0326    0.7005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2846    0.7517   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721    1.0558    0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3367    0.5805    1.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7733    0.0608    2.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5230   -0.4388    3.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8836   -0.4070    3.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6604   -0.8893    4.4651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4724    0.1232    2.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7280    0.6024    1.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2521    1.8491   -0.7449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6866    2.3465   -1.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3943    3.1505   -2.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8252    3.6905   -3.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5608    4.5046   -4.6844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    3.4402   -4.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8017    2.6373   -3.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5312    2.3480   -3.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3649    2.0897   -2.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6664    1.2883   -1.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5280    1.0700   -1.5052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9170   -2.2635    1.3744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5631   -3.5598    0.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6380   -4.5567    1.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097   -4.6264    2.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6996   -3.9066    1.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4509   -4.8895    1.0852 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4792   -2.6019    1.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287   -2.0042    3.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9808    0.4419   -0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8992    0.3997   -1.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7893    1.4374   -1.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7168    1.4054   -2.8684 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7782    2.5353   -0.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6738    3.5664   -1.1614 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8646    2.5936    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7912    3.6584    0.9385 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9663    1.5367    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4218   -2.4730   -0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -1.6443   -0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7012    0.0362    2.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9848   -0.8403    4.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9581   -1.8683    4.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5656    0.1366    2.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1945    1.0096    0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4285    3.3487   -2.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5350    4.6910   -4.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0427    3.8706   -5.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0457    2.6901   -4.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3741   -3.5658   -0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2304   -5.5622    0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5784   -4.3478    0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0280   -5.5866    2.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3831   -4.3079    2.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9372   -5.4640    1.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5551   -2.8270    1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6809   -2.2270    3.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9596   -0.4374   -2.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3784    2.1419   -3.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7565    4.3978   -0.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4072    4.4494    0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2462    1.5430    0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  8 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
  5 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
  2 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  2  0
 33  4  1  0
 43 35  1  0
 25  7  1  0
 15  9  1  0
 24 17  1  0
  4 44  1  0
  5 45  1  0
 10 46  1  0
 11 47  1  0
 13 48  1  0
 14 49  1  0
 15 50  1  0
 18 51  1  0
 20 52  1  0
 21 53  1  0
 23 54  1  0
 28 55  1  0
 29 56  1  0
 29 57  1  0
 30 58  1  0
 31 59  1  0
 32 60  1  0
 33 61  1  0
 34 62  1  0
 36 63  1  0
 38 64  1  0
 40 65  1  0
 42 66  1  0
 43 67  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  O   UNK     0      -2.667   1.154   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.667  -0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.999  -1.154   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.999  -2.694   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.667  -3.464   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -5.333   1.154   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -5.333  -0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.667  -1.154   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.667  -2.694   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.333  -3.464   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -7.999  -3.464   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.001  -5.003   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.333  -5.773   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -5.003   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -3.464   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.333  -2.694   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.001  -3.464   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.333  -2.694   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.333  -1.154   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.001  -0.385   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.001   1.154   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.333   1.924   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.667   1.154   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       3.999  -5.773   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.333   1.924   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.333   3.464   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667   4.233   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.667   5.773   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.333  -1.154   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.667  -0.385   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.999  -1.154   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.333  -0.385   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.667  -1.154   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.999  -0.385   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.667   4.233   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.333   3.464   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.001   4.233   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.001   5.773   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.999  -2.694   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.333  -3.464   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.333  -5.003   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.667  -2.694   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       7.999  -3.464   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4   18                                                       
CONECT    6    7                                                            
CONECT    7    3    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    4    9                                                       
CONECT   11    9                                                            
CONECT   12   13   17                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   24                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   12   16   18                                                  
CONECT   18    5   17   19                                                  
CONECT   19    2   18   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23   36                                                  
CONECT   23   22   30                                                       
CONECT   24   14                                                            
CONECT   25   21   26                                                       
CONECT   26   25   27   37                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   30                                                            
CONECT   30   23   29   31                                                  
CONECT   31   30   32   39                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   42                                                  
CONECT   34   33                                                            
CONECT   35   36                                                            
CONECT   36   22   35   37                                                  
CONECT   37   26   36   38                                                  
CONECT   38   37                                                            
CONECT   39   31   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   33   40   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

COMPND    HMDB0303596
HETATM    1  O1  UNL     1       3.077  -1.618  -1.294  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.053  -0.661  -0.516  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.095  -0.702   0.493  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.212  -1.766   0.614  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.251  -1.403   0.512  1.00  0.00           C  
HETATM    6  O3  UNL     1      -0.515  -0.033   0.700  1.00  0.00           O  
HETATM    7  C4  UNL     1      -1.285   0.752  -0.077  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.572   1.056   0.129  1.00  0.00           C  
HETATM    9  C6  UNL     1      -3.337   0.581   1.270  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.773   0.061   2.395  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.523  -0.439   3.480  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.884  -0.407   3.418  1.00  0.00           C  
HETATM   13  O4  UNL     1      -5.660  -0.889   4.465  1.00  0.00           O  
HETATM   14  C10 UNL     1      -5.472   0.123   2.273  1.00  0.00           C  
HETATM   15  C11 UNL     1      -4.728   0.602   1.231  1.00  0.00           C  
HETATM   16  O5  UNL     1      -3.252   1.849  -0.745  1.00  0.00           O  
HETATM   17  C12 UNL     1      -2.687   2.347  -1.807  1.00  0.00           C  
HETATM   18  C13 UNL     1      -3.394   3.151  -2.681  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.825   3.691  -3.809  1.00  0.00           C  
HETATM   20  O6  UNL     1      -3.561   4.505  -4.684  1.00  0.00           O  
HETATM   21  C15 UNL     1      -1.497   3.440  -4.111  1.00  0.00           C  
HETATM   22  C16 UNL     1      -0.802   2.637  -3.233  1.00  0.00           C  
HETATM   23  O7  UNL     1       0.531   2.348  -3.478  1.00  0.00           O  
HETATM   24  C17 UNL     1      -1.365   2.090  -2.096  1.00  0.00           C  
HETATM   25  C18 UNL     1      -0.666   1.288  -1.224  1.00  0.00           C  
HETATM   26  O8  UNL     1       0.528   1.070  -1.505  1.00  0.00           O  
HETATM   27  O9  UNL     1      -0.917  -2.263   1.374  1.00  0.00           O  
HETATM   28  C19 UNL     1      -0.563  -3.560   0.961  1.00  0.00           C  
HETATM   29  C20 UNL     1      -1.638  -4.557   1.270  1.00  0.00           C  
HETATM   30  O10 UNL     1      -1.910  -4.626   2.646  1.00  0.00           O  
HETATM   31  C21 UNL     1       0.700  -3.907   1.702  1.00  0.00           C  
HETATM   32  O11 UNL     1       1.451  -4.890   1.085  1.00  0.00           O  
HETATM   33  C22 UNL     1       1.479  -2.602   1.864  1.00  0.00           C  
HETATM   34  O12 UNL     1       1.029  -2.004   3.012  1.00  0.00           O  
HETATM   35  C23 UNL     1       3.981   0.442  -0.660  1.00  0.00           C  
HETATM   36  C24 UNL     1       4.899   0.400  -1.682  1.00  0.00           C  
HETATM   37  C25 UNL     1       5.789   1.437  -1.844  1.00  0.00           C  
HETATM   38  O13 UNL     1       6.717   1.405  -2.868  1.00  0.00           O  
HETATM   39  C26 UNL     1       5.778   2.535  -0.988  1.00  0.00           C  
HETATM   40  O14 UNL     1       6.674   3.566  -1.161  1.00  0.00           O  
HETATM   41  C27 UNL     1       4.865   2.594   0.042  1.00  0.00           C  
HETATM   42  O15 UNL     1       4.791   3.658   0.938  1.00  0.00           O  
HETATM   43  C28 UNL     1       3.966   1.537   0.198  1.00  0.00           C  
HETATM   44  H1  UNL     1       1.422  -2.473  -0.217  1.00  0.00           H  
HETATM   45  H2  UNL     1      -0.688  -1.644  -0.504  1.00  0.00           H  
HETATM   46  H3  UNL     1      -1.701   0.036   2.521  1.00  0.00           H  
HETATM   47  H4  UNL     1      -2.985  -0.840   4.348  1.00  0.00           H  
HETATM   48  H5  UNL     1      -5.958  -1.868   4.496  1.00  0.00           H  
HETATM   49  H6  UNL     1      -6.566   0.137   2.253  1.00  0.00           H  
HETATM   50  H7  UNL     1      -5.194   1.010   0.349  1.00  0.00           H  
HETATM   51  H8  UNL     1      -4.429   3.349  -2.449  1.00  0.00           H  
HETATM   52  H9  UNL     1      -4.535   4.691  -4.467  1.00  0.00           H  
HETATM   53  H10 UNL     1      -1.043   3.871  -5.010  1.00  0.00           H  
HETATM   54  H11 UNL     1       1.046   2.690  -4.274  1.00  0.00           H  
HETATM   55  H12 UNL     1      -0.374  -3.566  -0.120  1.00  0.00           H  
HETATM   56  H13 UNL     1      -1.230  -5.562   0.957  1.00  0.00           H  
HETATM   57  H14 UNL     1      -2.578  -4.348   0.757  1.00  0.00           H  
HETATM   58  H15 UNL     1      -2.028  -5.587   2.916  1.00  0.00           H  
HETATM   59  H16 UNL     1       0.383  -4.308   2.697  1.00  0.00           H  
HETATM   60  H17 UNL     1       1.937  -5.464   1.733  1.00  0.00           H  
HETATM   61  H18 UNL     1       2.555  -2.827   1.852  1.00  0.00           H  
HETATM   62  H19 UNL     1       1.681  -2.227   3.737  1.00  0.00           H  
HETATM   63  H20 UNL     1       4.960  -0.437  -2.392  1.00  0.00           H  
HETATM   64  H21 UNL     1       7.378   2.142  -3.016  1.00  0.00           H  
HETATM   65  H22 UNL     1       6.757   4.398  -0.612  1.00  0.00           H  
HETATM   66  H23 UNL     1       5.407   4.449   0.882  1.00  0.00           H  
HETATM   67  H24 UNL     1       3.246   1.543   0.979  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   35
CONECT    3    4
CONECT    4    5   33   44
CONECT    5    6   27   45
CONECT    6    7
CONECT    7    8    8   25
CONECT    8    9   16
CONECT    9   10   10   15
CONECT   10   11   46
CONECT   11   12   12   47
CONECT   12   13   14
CONECT   13   48
CONECT   14   15   15   49
CONECT   15   50
CONECT   16   17
CONECT   17   18   18   24
CONECT   18   19   51
CONECT   19   20   21   21
CONECT   20   52
CONECT   21   22   53
CONECT   22   23   24   24
CONECT   23   54
CONECT   24   25
CONECT   25   26   26
CONECT   27   28
CONECT   28   29   31   55
CONECT   29   30   56   57
CONECT   30   58
CONECT   31   32   33   59
CONECT   32   60
CONECT   33   34   61
CONECT   34   62
CONECT   35   36   36   43
CONECT   36   37   63
CONECT   37   38   39   39
CONECT   38   64
CONECT   39   40   41
CONECT   40   65
CONECT   41   42   43   43
CONECT   42   66
CONECT   43   67
END

HMDB0303596
     RDKit          3D
2''-Galloylastragalin
 67 71  0  0  0  0  0  0  0  0999 V2000
    3.0771   -1.6178   -1.2939 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0528   -0.6612   -0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0952   -0.7024    0.4932 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117   -1.7660    0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2509   -1.4034    0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5146   -0.0326    0.7005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2846    0.7517   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721    1.0558    0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3367    0.5805    1.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7733    0.0608    2.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5230   -0.4388    3.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8836   -0.4070    3.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6604   -0.8893    4.4651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4724    0.1232    2.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7280    0.6024    1.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2521    1.8491   -0.7449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6866    2.3465   -1.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3943    3.1505   -2.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8252    3.6905   -3.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5608    4.5046   -4.6844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    3.4402   -4.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8017    2.6373   -3.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5312    2.3480   -3.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3649    2.0897   -2.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6664    1.2883   -1.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5280    1.0700   -1.5052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9170   -2.2635    1.3744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5631   -3.5598    0.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6380   -4.5567    1.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097   -4.6264    2.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6996   -3.9066    1.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4509   -4.8895    1.0852 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4792   -2.6019    1.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287   -2.0042    3.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9808    0.4419   -0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8992    0.3997   -1.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7893    1.4374   -1.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7168    1.4054   -2.8684 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7782    2.5353   -0.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6738    3.5664   -1.1614 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8646    2.5936    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7912    3.6584    0.9385 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9663    1.5367    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4218   -2.4730   -0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -1.6443   -0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7012    0.0362    2.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9848   -0.8403    4.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9581   -1.8683    4.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5656    0.1366    2.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1945    1.0096    0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4285    3.3487   -2.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5350    4.6910   -4.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0427    3.8706   -5.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0457    2.6901   -4.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3741   -3.5658   -0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2304   -5.5622    0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5784   -4.3478    0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0280   -5.5866    2.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3831   -4.3079    2.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9372   -5.4640    1.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5551   -2.8270    1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6809   -2.2270    3.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9596   -0.4374   -2.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3784    2.1419   -3.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7565    4.3978   -0.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4072    4.4494    0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2462    1.5430    0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  8 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
  5 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
  2 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  2  0
 33  4  1  0
 43 35  1  0
 25  7  1  0
 15  9  1  0
 24 17  1  0
  4 44  1  0
  5 45  1  0
 10 46  1  0
 11 47  1  0
 13 48  1  0
 14 49  1  0
 15 50  1  0
 18 51  1  0
 20 52  1  0
 21 53  1  0
 23 54  1  0
 28 55  1  0
 29 56  1  0
 29 57  1  0
 30 58  1  0
 31 59  1  0
 32 60  1  0
 33 61  1  0
 34 62  1  0
 36 63  1  0
 38 64  1  0
 40 65  1  0
 42 66  1  0
 43 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₂₈H₂₄O₁₅

Average Molecular Weight

600.4812

Monoisotopic Molecular Weight

600.111520098

IUPAC Name

2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3,4,5-trihydroxybenzoate

Traditional Name

2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3,4,5-trihydroxybenzoate

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O

InChI Identifier

InChI=1S/C28H24O15/c29-9-18-21(36)23(38)26(42-27(39)11-5-15(33)20(35)16(34)6-11)28(41-18)43-25-22(37)19-14(32)7-13(31)8-17(19)40-24(25)10-1-3-12(30)4-2-10/h1-8,18,21,23,26,28-36,38H,9H2

InChI Key

UWIQWJHBYRTKAL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
Flavone
Hydroxyflavonoid
7-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Galloyl ester
Gallic acid or derivatives
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
P-hydroxybenzoic acid alkyl ester
Chromone
P-hydroxybenzoic acid ester
M-hydroxybenzoic acid ester
Benzoate ester
1-benzopyran
Benzopyran
Benzenetriol
Benzoic acid or derivatives
Pyrogallol derivative
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
Phenol
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Monosaccharide
Oxane
Pyran
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Carboxylic acid ester
Secondary alcohol
Polyol
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Acetal
Monocarboxylic acid or derivatives
Primary alcohol
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Japanese persimmon (FooDB: FOOD00073)

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	2.16	ALOGPS
logP	1.74	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	6.42	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	253.13 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	143.06 m³·mol⁻¹	ChemAxon
Polarizability	56.44 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]+	231.022	32859911
AllCCS	[M+H-H2O]+	229.619	32859911
AllCCS	[M+Na]+	232.645	32859911
AllCCS	[M+NH4]+	232.288	32859911
AllCCS	[M-H]-	227.552	32859911
AllCCS	[M+Na-2H]-	229.003	32859911
AllCCS	[M+HCOO]-	230.745	32859911
DeepCCS	[M+H]+	225.324	30932474
DeepCCS	[M-H]-	223.499	30932474
DeepCCS	[M-2H]-	256.741	30932474
DeepCCS	[M+Na]+	231.036	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-Galloylastragalin 10V, Positive-QTOF	splash10-0f80-0390323000-c6e6aeb75bd8ccc32557	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-Galloylastragalin 20V, Positive-QTOF	splash10-000i-0290000000-15f1c5bf38be7bdf4473	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-Galloylastragalin 40V, Positive-QTOF	splash10-0f79-2980000000-37aca8bc2cae3063eae9	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-Galloylastragalin 10V, Negative-QTOF	splash10-00mt-1771590000-e26617667016435e029e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-Galloylastragalin 20V, Negative-QTOF	splash10-00kr-1891110000-1a65494978e2f5567457	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-Galloylastragalin 40V, Negative-QTOF	splash10-0170-1940000000-2d10533e9846050ec2be	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-Galloylastragalin 10V, Positive-QTOF	splash10-000i-0090002000-5912dad191b96eece14d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-Galloylastragalin 20V, Positive-QTOF	splash10-0ue0-0090009000-b5e509194c36b44f9226	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-Galloylastragalin 40V, Positive-QTOF	splash10-000i-0090000000-03ec6f5113b2bb58d5cf	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-Galloylastragalin 10V, Negative-QTOF	splash10-0002-0000090000-918e87d578802f895873	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-Galloylastragalin 20V, Negative-QTOF	splash10-0002-0050090000-213bfee5a87b5e7669cc	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-Galloylastragalin 40V, Negative-QTOF	splash10-001i-0090000000-8d0f45cfa86e7722aeca	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

FDB016485

KNApSAcK ID

Not Available

Chemspider ID

Not Available

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 2''-Galloylastragalin (HMDB0303596)

MOL for HMDB0303596 (2''-Galloylastragalin)

3D MOL for HMDB0303596 (2''-Galloylastragalin)

3D SDF for HMDB0303596 (2''-Galloylastragalin)

3D-SDF for HMDB0303596 (2''-Galloylastragalin)

PDB for HMDB0303596 (2''-Galloylastragalin)

3D PDB for HMDB0303596 (2''-Galloylastragalin)

SMILES for HMDB0303596 (2''-Galloylastragalin)

INCHI for HMDB0303596 (2''-Galloylastragalin)

Structure for HMDB0303596 (2''-Galloylastragalin)

3D Structure for HMDB0303596 (2''-Galloylastragalin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra