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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:40:15 UTC

Update Date

2022-03-07 02:55:19 UTC

HMDB ID

HMDB0037423

Secondary Accession Numbers

HMDB37423

Metabolite Identification

Common Name

Isoscoparin 2''-(6-(E)-p-coumaroylglucoside)

Description

Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) has been detected, but not quantified in, several different foods, such as breakfast cereal, cereals and cereal products, cucumbers (Cucumis sativus), and rice (Oryza sativa). This could make isoscoparin 2''-(6-(e)-p-coumaroylglucoside) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isoscoparin 2''-(6-(E)-p-coumaroylglucoside).

Structure

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


  Mrv0541 02241217252D          

 55 60  0  0  0  0            999 V2000
    1.7860    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710    3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2159    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2159    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3575   -1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2159   -1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5015   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7879   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0729   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7879   -2.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0710    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5015   -2.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 43  1  0  0  0  0
 11 12  1  0  0  0  0
 12 46  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 27  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
 25 30  2  0  0  0  0
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 27 28  1  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 39  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
 37 42  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
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 53 54  1  0  0  0  0
M  END

HMDB0037423
     RDKit          3D
Isoscoparin 2''-(6-(E)-p-coumaroylglucoside)
 93 98  0  0  0  0  0  0  0  0999 V2000
    8.7672    4.3724   -0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7110    3.8981    0.2453 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5527    2.7715    1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3802    2.0594    0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1739    0.9172    1.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9277    0.1591    1.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6698   -0.9806    2.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4823   -1.6387    2.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2570   -2.6763    2.7500 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5871   -1.1286    1.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3738   -1.7462    0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1505   -2.8861    1.7042 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415   -1.2399    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2292   -2.0152   -0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6025   -3.3332   -0.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9615   -3.5650   -1.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4787   -3.5358   -1.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1229   -4.4920   -1.2007 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3466   -2.7223   -2.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2825   -1.9006   -3.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1019   -2.0181   -2.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2231   -0.9685   -3.2457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1044   -1.6304   -0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.3301   -0.7107 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7176    0.5895   -0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6659   -0.3166   -1.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9942   -0.0064   -0.9478 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7023    0.5376   -0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0319    0.8994    0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1702    0.2946   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4305    0.6490    0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.1601    1.9073    1.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9255    0.5221    0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1334    1.1193    1.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4594    0.4534    1.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5003    1.4610    1.1785 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7563   -0.1011   -0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5914   -3.7940   -3.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0744   -5.3478   -1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7243   -1.1863   -3.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7705   -2.7444   -2.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5874   -1.3420   -4.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 34 35  2  0
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  4 59  1  0
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 45 87  1  0
 46 88  1  0
 48 89  1  0
 49 90  1  0
 52 91  1  0
 53 92  1  0
 55 93  1  0
M  END


  Mrv0541 02241217252D          

 55 60  0  0  0  0            999 V2000
    1.7860    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9295   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7879   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3594   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6444   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6444   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3594   -2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0729   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7865   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0715   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5015   -2.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  3  4  1  0  0  0  0
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  4  5  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 43  1  0  0  0  0
 11 12  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 27  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 30  2  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 37 42  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
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 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
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 49 50  1  0  0  0  0
 49 54  2  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 55  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037423

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(C3OC(CO)C(O)C(O)C3OC3OC(COC(=O)\C=C\C4=CC=C(O)C=C4)C(O)C(O)C3O)=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C37H38O18/c1-50-22-10-16(5-8-18(22)40)21-11-19(41)27-23(52-21)12-20(42)28(31(27)46)35-36(33(48)29(44)24(13-38)53-35)55-37-34(49)32(47)30(45)25(54-37)14-51-26(43)9-4-15-2-6-17(39)7-3-15/h2-12,24-25,29-30,32-40,42,44-49H,13-14H2,1H3/b9-4+

> <INCHI_KEY>
PLLYYRRPIIWFON-RUDMXATFSA-N

> <FORMULA>
C37H38O18

> <MOLECULAR_WEIGHT>
770.6868

> <EXACT_MASS>
770.205814412

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
75.28545702793225

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[6-({2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
0.7511867136666674

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.638810081216812

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.197145427057403

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490925210988543

> <JCHEM_POLAR_SURFACE_AREA>
291.82

> <JCHEM_REFRACTIVITY>
186.45730000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[6-({2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037423
     RDKit          3D
Isoscoparin 2''-(6-(E)-p-coumaroylglucoside)
 93 98  0  0  0  0  0  0  0  0999 V2000
    8.7672    4.3724   -0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7110    3.8981    0.2453 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5527    2.7715    1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3802    2.0594    0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1739    0.9172    1.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9277    0.1591    1.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6698   -0.9806    2.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4823   -1.6387    2.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2570   -2.6763    2.7500 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5871   -1.1286    1.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3738   -1.7462    0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1505   -2.8861    1.7042 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415   -1.2399    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2292   -2.0152   -0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6025   -3.3332   -0.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9615   -3.5650   -1.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4787   -3.5358   -1.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1229   -4.4920   -1.2007 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3466   -2.7223   -2.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2825   -1.9006   -3.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1019   -2.0181   -2.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2231   -0.9685   -3.2457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1044   -1.6304   -0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.3301   -0.7107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843   -0.2305   -0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4155    0.4338   -0.9832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7176    0.5895   -0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6659   -0.3166   -1.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9942   -0.0064   -0.9478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0931   -0.6897   -1.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8636   -1.5765   -2.3219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4542   -0.3903   -1.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7023    0.5376   -0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0319    0.8994    0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1702    0.2946   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4305    0.6490    0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5622    1.6335    1.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8194    1.9862    1.7903 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4115    2.2490    1.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1601    1.9073    1.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9255    0.5221    0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1334    1.1193    1.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7819    1.0506    1.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7101    2.4306    1.4810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4594    0.4534    1.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5003    1.4610    1.1785 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7563   -0.1011   -0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8557    0.4451   -1.6026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9718    0.5245   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8806    0.0131    0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0370    0.5964    0.6813 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1407    0.4984    2.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3321    1.2220    2.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5191    2.3464    1.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6966    3.1075    2.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2551    5.1509   -1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4164    3.5013   -1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8868    4.8198   -0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5814    2.3614    0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3641   -1.3758    2.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2993   -3.3852    1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8141   -2.1554    0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6978   -4.6482   -1.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -2.5140   -1.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5914   -3.7940   -3.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0744   -5.3478   -1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0534   -3.4346   -3.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243   -1.1863   -3.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7705   -2.7444   -2.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5874   -1.3420   -4.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7866   -2.2411   -0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9961   -1.2359    0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0083    1.6423   -0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4448   -1.3809   -1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6560   -0.0680   -2.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2643   -0.9487   -1.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8072    1.0553    0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0962   -0.4899   -0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2917    0.1351   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2916    2.7283    1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5524    3.0350    2.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3056    2.4121    1.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0397   -0.5673    1.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1600    2.0412    0.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9846    0.8470    2.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9679    2.9134    2.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -0.3329    1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124    1.4775    0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1233    1.2820   -2.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2023    1.4268   -1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0634   -0.3724    3.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0965    0.8974    3.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4159    2.8089    2.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 27 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 13 47  2  0
 47 48  1  0
 47 49  1  0
 49 50  2  0
 50 51  1  0
  5 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 54  3  1  0
 51  6  1  0
 50 10  1  0
 23 14  1  0
 45 25  1  0
 40 34  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  4 59  1  0
  7 60  1  0
 12 61  1  0
 14 62  1  0
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 18 66  1  0
 19 67  1  0
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 22 70  1  0
 23 71  1  0
 25 72  1  0
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 28 75  1  0
 32 76  1  0
 33 77  1  0
 35 78  1  0
 36 79  1  0
 38 80  1  0
 39 81  1  0
 40 82  1  0
 41 83  1  0
 42 84  1  0
 43 85  1  0
 44 86  1  0
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 46 88  1  0
 48 89  1  0
 49 90  1  0
 52 91  1  0
 53 92  1  0
 55 93  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       3.334   2.695   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.334   1.155   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.002   0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.667   1.155   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.667   2.695   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.665   3.465   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.665   5.005   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.999   5.775   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -3.334  -1.155   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.666  -1.925   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.000  -1.155   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -6.000   0.385   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       6.003   2.695   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.003   1.155   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.669   0.385   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.669  -1.155   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.334  -1.925   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.002  -1.155   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.667  -1.925   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.335   0.385   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.335  -1.155   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.003  -1.925   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      14.003  -1.925   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.671  -1.155   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      11.336  -1.925   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.004  -1.155   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.670  -1.925   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.670  -3.465   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.004  -4.235   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.336  -3.465   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.671  -4.235   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -3.334   0.385   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.999   1.155   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.665   0.385   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.665  -1.155   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.999  -1.925   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.999  -3.465   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.665  -4.235   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.999   2.695   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -3.334   3.465   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -3.334  -5.775   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -3.334  -4.235   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.666  -3.465   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -6.000  -4.235   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -7.332   2.695   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -7.332   1.155   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -8.667   0.385   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -8.667  -1.155   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -10.002  -1.925   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -10.002  -3.465   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -11.333  -4.235   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -12.668  -3.465   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -12.668  -1.925   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -11.333  -1.155   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -14.003  -4.235   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4   18                                                  
CONECT    4    3    5   34                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   39                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9   10   36                                                       
CONECT   10    9   11   43                                                  
CONECT   11   10   12                                                       
CONECT   12   11   46                                                       
CONECT   13   14                                                            
CONECT   14   13   15   20                                                  
CONECT   15    2   14   16                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18    3   17   19                                                  
CONECT   19   18                                                            
CONECT   20   14   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   16   21                                                       
CONECT   23   24                                                            
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   21   26   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   25   29   31                                                  
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33   32   34   39                                                  
CONECT   34    4   33   35                                                  
CONECT   35   34   36                                                       
CONECT   36    9   35   37                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37                                                            
CONECT   39    6   33   40                                                  
CONECT   40   39                                                            
CONECT   41   42                                                            
CONECT   42   37   41   43                                                  
CONECT   43   10   42   44                                                  
CONECT   44   43                                                            
CONECT   45   46                                                            
CONECT   46   12   45   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   55                                                  
CONECT   53   52   54                                                       
CONECT   54   49   53                                                       
CONECT   55   52                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

COMPND    HMDB0037423
HETATM    1  C1  UNL     1       8.767   4.372  -0.667  1.00  0.00           C  
HETATM    2  O1  UNL     1       9.711   3.898   0.245  1.00  0.00           O  
HETATM    3  C2  UNL     1       9.553   2.771   1.025  1.00  0.00           C  
HETATM    4  C3  UNL     1       8.380   2.059   0.899  1.00  0.00           C  
HETATM    5  C4  UNL     1       8.174   0.917   1.663  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.928   0.159   1.530  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.670  -0.981   2.257  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.482  -1.639   2.082  1.00  0.00           C  
HETATM    9  O2  UNL     1       5.257  -2.676   2.750  1.00  0.00           O  
HETATM   10  C8  UNL     1       4.587  -1.129   1.174  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.374  -1.746   0.950  1.00  0.00           C  
HETATM   12  O3  UNL     1       3.151  -2.886   1.704  1.00  0.00           O  
HETATM   13  C10 UNL     1       2.442  -1.240   0.022  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.229  -2.015  -0.106  1.00  0.00           C  
HETATM   15  O4  UNL     1       1.603  -3.333  -0.440  1.00  0.00           O  
HETATM   16  C12 UNL     1       1.961  -3.565  -1.712  1.00  0.00           C  
HETATM   17  C13 UNL     1       3.479  -3.536  -1.958  1.00  0.00           C  
HETATM   18  O5  UNL     1       4.123  -4.492  -1.201  1.00  0.00           O  
HETATM   19  C14 UNL     1       1.347  -2.722  -2.764  1.00  0.00           C  
HETATM   20  O6  UNL     1       2.283  -1.901  -3.440  1.00  0.00           O  
HETATM   21  C15 UNL     1       0.102  -2.018  -2.366  1.00  0.00           C  
HETATM   22  O7  UNL     1      -0.223  -0.968  -3.246  1.00  0.00           O  
HETATM   23  C16 UNL     1       0.104  -1.630  -0.939  1.00  0.00           C  
HETATM   24  O8  UNL     1      -0.357  -0.330  -0.711  1.00  0.00           O  
HETATM   25  C17 UNL     1      -1.584  -0.230  -0.125  1.00  0.00           C  
HETATM   26  O9  UNL     1      -2.415   0.434  -0.983  1.00  0.00           O  
HETATM   27  C18 UNL     1      -3.718   0.590  -0.645  1.00  0.00           C  
HETATM   28  C19 UNL     1      -4.666  -0.317  -1.399  1.00  0.00           C  
HETATM   29  O10 UNL     1      -5.994  -0.006  -0.948  1.00  0.00           O  
HETATM   30  C20 UNL     1      -7.093  -0.690  -1.464  1.00  0.00           C  
HETATM   31  O11 UNL     1      -6.864  -1.576  -2.322  1.00  0.00           O  
HETATM   32  C21 UNL     1      -8.454  -0.390  -1.030  1.00  0.00           C  
HETATM   33  C22 UNL     1      -8.702   0.538  -0.133  1.00  0.00           C  
HETATM   34  C23 UNL     1     -10.032   0.899   0.356  1.00  0.00           C  
HETATM   35  C24 UNL     1     -11.170   0.295  -0.090  1.00  0.00           C  
HETATM   36  C25 UNL     1     -12.431   0.649   0.380  1.00  0.00           C  
HETATM   37  C26 UNL     1     -12.562   1.634   1.322  1.00  0.00           C  
HETATM   38  O12 UNL     1     -13.819   1.986   1.790  1.00  0.00           O  
HETATM   39  C27 UNL     1     -11.411   2.249   1.777  1.00  0.00           C  
HETATM   40  C28 UNL     1     -10.160   1.907   1.319  1.00  0.00           C  
HETATM   41  C29 UNL     1      -3.925   0.522   0.831  1.00  0.00           C  
HETATM   42  O13 UNL     1      -5.133   1.119   1.199  1.00  0.00           O  
HETATM   43  C30 UNL     1      -2.782   1.051   1.654  1.00  0.00           C  
HETATM   44  O14 UNL     1      -2.710   2.431   1.481  1.00  0.00           O  
HETATM   45  C31 UNL     1      -1.459   0.453   1.223  1.00  0.00           C  
HETATM   46  O15 UNL     1      -0.500   1.461   1.179  1.00  0.00           O  
HETATM   47  C32 UNL     1       2.756  -0.101  -0.670  1.00  0.00           C  
HETATM   48  O16 UNL     1       1.856   0.445  -1.603  1.00  0.00           O  
HETATM   49  C33 UNL     1       3.972   0.525  -0.451  1.00  0.00           C  
HETATM   50  C34 UNL     1       4.881   0.013   0.465  1.00  0.00           C  
HETATM   51  O17 UNL     1       6.037   0.596   0.681  1.00  0.00           O  
HETATM   52  C35 UNL     1       9.141   0.498   2.547  1.00  0.00           C  
HETATM   53  C36 UNL     1      10.332   1.222   2.676  1.00  0.00           C  
HETATM   54  C37 UNL     1      10.519   2.346   1.914  1.00  0.00           C  
HETATM   55  O18 UNL     1      11.697   3.107   2.006  1.00  0.00           O  
HETATM   56  H1  UNL     1       9.255   5.151  -1.318  1.00  0.00           H  
HETATM   57  H2  UNL     1       8.416   3.501  -1.278  1.00  0.00           H  
HETATM   58  H3  UNL     1       7.887   4.820  -0.150  1.00  0.00           H  
HETATM   59  H4  UNL     1       7.581   2.361   0.204  1.00  0.00           H  
HETATM   60  H5  UNL     1       7.364  -1.376   2.960  1.00  0.00           H  
HETATM   61  H6  UNL     1       2.299  -3.385   1.635  1.00  0.00           H  
HETATM   62  H7  UNL     1       0.814  -2.155   0.969  1.00  0.00           H  
HETATM   63  H8  UNL     1       1.698  -4.648  -1.930  1.00  0.00           H  
HETATM   64  H9  UNL     1       3.850  -2.514  -1.826  1.00  0.00           H  
HETATM   65  H10 UNL     1       3.591  -3.794  -3.052  1.00  0.00           H  
HETATM   66  H11 UNL     1       4.074  -5.348  -1.716  1.00  0.00           H  
HETATM   67  H12 UNL     1       1.053  -3.435  -3.609  1.00  0.00           H  
HETATM   68  H13 UNL     1       1.724  -1.186  -3.878  1.00  0.00           H  
HETATM   69  H14 UNL     1      -0.771  -2.744  -2.545  1.00  0.00           H  
HETATM   70  H15 UNL     1      -0.587  -1.342  -4.089  1.00  0.00           H  
HETATM   71  H16 UNL     1      -0.787  -2.241  -0.498  1.00  0.00           H  
HETATM   72  H17 UNL     1      -1.996  -1.236   0.058  1.00  0.00           H  
HETATM   73  H18 UNL     1      -4.008   1.642  -0.949  1.00  0.00           H  
HETATM   74  H19 UNL     1      -4.445  -1.381  -1.308  1.00  0.00           H  
HETATM   75  H20 UNL     1      -4.656  -0.068  -2.482  1.00  0.00           H  
HETATM   76  H21 UNL     1      -9.264  -0.949  -1.459  1.00  0.00           H  
HETATM   77  H22 UNL     1      -7.807   1.055   0.248  1.00  0.00           H  
HETATM   78  H23 UNL     1     -11.096  -0.490  -0.838  1.00  0.00           H  
HETATM   79  H24 UNL     1     -13.292   0.135  -0.013  1.00  0.00           H  
HETATM   80  H25 UNL     1     -14.292   2.728   1.276  1.00  0.00           H  
HETATM   81  H26 UNL     1     -11.552   3.035   2.530  1.00  0.00           H  
HETATM   82  H27 UNL     1      -9.306   2.412   1.702  1.00  0.00           H  
HETATM   83  H28 UNL     1      -4.040  -0.567   1.106  1.00  0.00           H  
HETATM   84  H29 UNL     1      -5.160   2.041   0.819  1.00  0.00           H  
HETATM   85  H30 UNL     1      -2.985   0.847   2.717  1.00  0.00           H  
HETATM   86  H31 UNL     1      -2.968   2.913   2.312  1.00  0.00           H  
HETATM   87  H32 UNL     1      -1.213  -0.333   1.972  1.00  0.00           H  
HETATM   88  H33 UNL     1      -0.012   1.477   0.317  1.00  0.00           H  
HETATM   89  H34 UNL     1       2.123   1.282  -2.089  1.00  0.00           H  
HETATM   90  H35 UNL     1       4.202   1.427  -1.011  1.00  0.00           H  
HETATM   91  H36 UNL     1       9.063  -0.372   3.175  1.00  0.00           H  
HETATM   92  H37 UNL     1      11.096   0.897   3.369  1.00  0.00           H  
HETATM   93  H38 UNL     1      12.416   2.809   2.654  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3
CONECT    3    4    4   54
CONECT    4    5   59
CONECT    5    6   52   52
CONECT    6    7    7   51
CONECT    7    8   60
CONECT    8    9    9   10
CONECT   10   11   11   50
CONECT   11   12   13
CONECT   12   61
CONECT   13   14   47   47
CONECT   14   15   23   62
CONECT   15   16
CONECT   16   17   19   63
CONECT   17   18   64   65
CONECT   18   66
CONECT   19   20   21   67
CONECT   20   68
CONECT   21   22   23   69
CONECT   22   70
CONECT   23   24   71
CONECT   24   25
CONECT   25   26   45   72
CONECT   26   27
CONECT   27   28   41   73
CONECT   28   29   74   75
CONECT   29   30
CONECT   30   31   31   32
CONECT   32   33   33   76
CONECT   33   34   77
CONECT   34   35   35   40
CONECT   35   36   78
CONECT   36   37   37   79
CONECT   37   38   39
CONECT   38   80
CONECT   39   40   40   81
CONECT   40   82
CONECT   41   42   43   83
CONECT   42   84
CONECT   43   44   45   85
CONECT   44   86
CONECT   45   46   87
CONECT   46   88
CONECT   47   48   49
CONECT   48   89
CONECT   49   50   50   90
CONECT   50   51
CONECT   52   53   91
CONECT   53   54   54   92
CONECT   54   55
CONECT   55   93
END

HMDB0037423
     RDKit          3D
Isoscoparin 2''-(6-(E)-p-coumaroylglucoside)
 93 98  0  0  0  0  0  0  0  0999 V2000
    8.7672    4.3724   -0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7110    3.8981    0.2453 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5527    2.7715    1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3802    2.0594    0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1739    0.9172    1.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9277    0.1591    1.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6698   -0.9806    2.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4823   -1.6387    2.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2570   -2.6763    2.7500 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5871   -1.1286    1.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3738   -1.7462    0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1505   -2.8861    1.7042 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415   -1.2399    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2292   -2.0152   -0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6025   -3.3332   -0.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9615   -3.5650   -1.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4787   -3.5358   -1.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1229   -4.4920   -1.2007 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3466   -2.7223   -2.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2825   -1.9006   -3.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1019   -2.0181   -2.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2231   -0.9685   -3.2457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1044   -1.6304   -0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.3301   -0.7107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843   -0.2305   -0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4155    0.4338   -0.9832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7176    0.5895   -0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6659   -0.3166   -1.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9942   -0.0064   -0.9478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0931   -0.6897   -1.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8636   -1.5765   -2.3219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4542   -0.3903   -1.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7023    0.5376   -0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0319    0.8994    0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1702    0.2946   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4305    0.6490    0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5622    1.6335    1.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8194    1.9862    1.7903 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4115    2.2490    1.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1601    1.9073    1.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9255    0.5221    0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1334    1.1193    1.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7819    1.0506    1.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7101    2.4306    1.4810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4594    0.4534    1.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5003    1.4610    1.1785 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7563   -0.1011   -0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8557    0.4451   -1.6026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9718    0.5245   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8806    0.0131    0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0370    0.5964    0.6813 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1407    0.4984    2.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3321    1.2220    2.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5191    2.3464    1.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6966    3.1075    2.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2551    5.1509   -1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4164    3.5013   -1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8868    4.8198   -0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5814    2.3614    0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3641   -1.3758    2.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2993   -3.3852    1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8141   -2.1554    0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6978   -4.6482   -1.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -2.5140   -1.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5914   -3.7940   -3.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0744   -5.3478   -1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0534   -3.4346   -3.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243   -1.1863   -3.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7705   -2.7444   -2.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5874   -1.3420   -4.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7866   -2.2411   -0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9961   -1.2359    0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0083    1.6423   -0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4448   -1.3809   -1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6560   -0.0680   -2.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2643   -0.9487   -1.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8072    1.0553    0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0962   -0.4899   -0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2917    0.1351   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2916    2.7283    1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5524    3.0350    2.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3056    2.4121    1.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0397   -0.5673    1.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1600    2.0412    0.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9846    0.8470    2.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9679    2.9134    2.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -0.3329    1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124    1.4775    0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1233    1.2820   -2.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2023    1.4268   -1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0634   -0.3724    3.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0965    0.8974    3.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4159    2.8089    2.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
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  8 10  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[6-({2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid	HMDB

Chemical Formula

C₃₇H₃₈O₁₈

Average Molecular Weight

770.6868

Monoisotopic Molecular Weight

770.205814412

IUPAC Name

[6-({2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

[6-({2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

99445-33-7

SMILES

COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(C3OC(CO)C(O)C(O)C3OC3OC(COC(=O)\C=C\C4=CC=C(O)C=C4)C(O)C(O)C3O)=C(O)C=C2O1

InChI Identifier

InChI=1S/C37H38O18/c1-50-22-10-16(5-8-18(22)40)21-11-19(41)27-23(52-21)12-20(42)28(31(27)46)35-36(33(48)29(44)24(13-38)53-35)55-37-34(49)32(47)30(45)25(54-37)14-51-26(43)9-4-15-2-6-17(39)7-3-15/h2-12,24-25,29-30,32-40,42,44-49H,13-14H2,1H3/b9-4+

InChI Key

PLLYYRRPIIWFON-RUDMXATFSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid C-glycosides

Alternative Parents

Substituents

Flavonoid c-glycoside
3p-methoxyflavonoid-skeleton
Hydroxyflavonoid
Flavone
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Phenolic glycoside
Coumaric acid ester
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
O-glycosyl compound
Disaccharide
C-glycosyl compound
Glycosyl compound
Chromone
Benzopyran
1-benzopyran
Methoxyphenol
Styrene
Anisole
Methoxybenzene
Phenol ether
Phenoxy compound
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Phenol
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Alkyl aryl ether
Fatty acyl
Benzenoid
Pyran
Monocyclic benzene moiety
Oxane
Enoate ester
Vinylogous acid
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Polyol
Organoheterocyclic compound
Acetal
Oxacycle
Ether
Dialkyl ether
Organic oxide
Carbonyl group
Organooxygen compound
Primary alcohol
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037423)
Cytoplasm (HMDB: HMDB0037423)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037423)

Source

Exogenous

Exogenous (HMDB: HMDB0037423)

Food

Food (HMDB: HMDB0037423)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereal

Rice (FooDB: FOOD00125)

Cereals and cereal products (FooDB: FOOD00858)

Gourd

Cucumber (FooDB: FOOD00065)

Not Available

Nutrient (HMDB: HMDB0037423)

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
Water Solubility	0.6 g/L	ALOGPS
logP	1.52	ALOGPS
logP	0.75	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	6.2	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	291.82 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	186.46 m³·mol⁻¹	ChemAxon
Polarizability	75.29 Å³	ChemAxon
Number of Rings	6	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
DeepCCS	[M+H]+	260.747	30932474
DeepCCS	[M-H]-	258.401	30932474
DeepCCS	[M-2H]-	291.902	30932474
DeepCCS	[M+Na]+	266.631	30932474
AllCCS	[M+H]+	261.8	32859911
AllCCS	[M+H-H2O]+	261.4	32859911
AllCCS	[M+NH4]+	262.1	32859911
AllCCS	[M+Na]+	262.2	32859911
AllCCS	[M-H]-	261.8	32859911
AllCCS	[M+Na-2H]-	266.3	32859911
AllCCS	[M+HCOO]-	271.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.69 minutes	32390414
Predicted by Siyang on May 30, 2022	12.7425 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.43 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	140.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2779.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	178.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	151.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	173.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	106.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	424.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	491.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	507.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	845.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	504.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1539.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	327.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	347.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	332.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	294.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	109.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isoscoparin 2''-(6-(E)-p-coumaroylglucoside)	COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(C3OC(CO)C(O)C(O)C3OC3OC(COC(=O)\C=C\C4=CC=C(O)C=C4)C(O)C(O)C3O)=C(O)C=C2O1	8646.9	Standard polar	33892256
Isoscoparin 2''-(6-(E)-p-coumaroylglucoside)	COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(C3OC(CO)C(O)C(O)C3OC3OC(COC(=O)\C=C\C4=CC=C(O)C=C4)C(O)C(O)C3O)=C(O)C=C2O1	5835.8	Standard non polar	33892256
Isoscoparin 2''-(6-(E)-p-coumaroylglucoside)	COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(C3OC(CO)C(O)C(O)C3OC3OC(COC(=O)\C=C\C4=CC=C(O)C=C4)C(O)C(O)C3O)=C(O)C=C2O1	7327.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) GC-MS (TBDMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) GC-MS (TBDMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) 10V, Positive-QTOF	splash10-0gvk-0300902600-feff61cbf29542e8c000	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) 20V, Positive-QTOF	splash10-01ot-0300900000-87a5fc213f8504d8f2e4	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) 40V, Positive-QTOF	splash10-01ta-0409500000-5bd8d804db87f415b0b3	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) 10V, Negative-QTOF	splash10-03dj-0911201400-0132e1020538c5cc6d93	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) 20V, Negative-QTOF	splash10-03dj-0901300100-6c736adf42fd59a70408	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) 40V, Negative-QTOF	splash10-03di-1903300000-90e858390dd2bca094e2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) 10V, Positive-QTOF	splash10-00di-0000000900-b774b12a9096f9aed919	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) 20V, Positive-QTOF	splash10-00di-0000000900-b774b12a9096f9aed919	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) 40V, Positive-QTOF	splash10-00di-0300009600-a079329eb84ca623acbb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) 10V, Negative-QTOF	splash10-014i-0000000900-9c1860f1744186d571c2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) 20V, Negative-QTOF	splash10-014i-0000000900-c47a172765a63eba5866	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) 40V, Negative-QTOF	splash10-00ri-0920025500-1de7ff9627c819d1db38	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB016470

KNApSAcK ID

C00006334

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

131752187

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) (HMDB0037423)

MOL for HMDB0037423 (Isoscoparin 2''-(6-(E)-p-coumaroylglucoside))

3D MOL for HMDB0037423 (Isoscoparin 2''-(6-(E)-p-coumaroylglucoside))

3D SDF for HMDB0037423 (Isoscoparin 2''-(6-(E)-p-coumaroylglucoside))

3D-SDF for HMDB0037423 (Isoscoparin 2''-(6-(E)-p-coumaroylglucoside))

PDB for HMDB0037423 (Isoscoparin 2''-(6-(E)-p-coumaroylglucoside))

3D PDB for HMDB0037423 (Isoscoparin 2''-(6-(E)-p-coumaroylglucoside))

SMILES for HMDB0037423 (Isoscoparin 2''-(6-(E)-p-coumaroylglucoside))

INCHI for HMDB0037423 (Isoscoparin 2''-(6-(E)-p-coumaroylglucoside))

Structure for HMDB0037423 (Isoscoparin 2''-(6-(E)-p-coumaroylglucoside))

3D Structure for HMDB0037423 (Isoscoparin 2''-(6-(E)-p-coumaroylglucoside))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra