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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 03:13:59 UTC

Update Date

2021-09-23 03:14:00 UTC

HMDB ID

HMDB0301872

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Quercetin 3-(6''''-caffeylsophorotrioside)

Description

Quercetin 3-(6''''-caffeylsophorotrioside) 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. Quercetin 3-(6''''-caffeylsophorotrioside) is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Quercetin 3-(6''''-caffeylsophorotrioside) can be found in common pea, which makes quercetin 3-(6''''-caffeylsophorotrioside) a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241212262D          

 67 73  0  0  0  0            999 V2000
   -3.7125   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -2.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1402    1.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1414   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691   -3.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691   -3.8893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8546   -4.3018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1401   -3.8893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1401   -3.0643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8546   -2.6518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8546   -1.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2835   -4.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546   -5.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5744   -4.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2835   -5.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1213   -4.1884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7047   -4.7717    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4912   -5.5686    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6943   -5.7822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1109   -5.1988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3244   -4.4019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7411   -3.8185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5016   -4.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0745   -6.1520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4807   -6.5791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848   -1.6414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816   -1.4279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9650   -2.0112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7515   -2.8081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9546   -3.0216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3712   -2.4383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5952   -0.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619   -1.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2284   -7.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3718   -7.6166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3718   -5.9666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5139   -5.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5139   -5.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7994   -4.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849   -5.1416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7994   -3.9041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  7  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  2 21  1  0  0  0  0
  4 17  1  0  0  0  0
  8 18  2  0  0  0  0
 12 19  1  0  0  0  0
 16 20  1  0  0  0  0
  9 28  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 26 54  1  6  0  0  0
 23 29  1  1  0  0  0
 24 30  1  6  0  0  0
 25 31  1  1  0  0  0
 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 37 40  1  1  0  0  0
 34 41  1  6  0  0  0
 35 42  1  1  0  0  0
 36 43  1  6  0  0  0
 41 66  1  0  0  0  0
 44 45  1  0  0  0  0
 44 49  1  0  0  0  0
 45 46  1  0  0  0  0
 47 46  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 39  1  1  0  0  0
 45 50  1  6  0  0  0
 46 51  1  1  0  0  0
 47 52  1  6  0  0  0
 50 53  1  0  0  0  0
 49 54  1  6  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
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 58 59  1  0  0  0  0
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 55 60  1  0  0  0  0
 58 61  1  0  0  0  0
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 55 63  1  0  0  0  0
 63 64  2  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  2  0  0  0  0
M  END

HMDB0301872
     RDKit          3D
Quercetin 3-(6''''-caffeylsophorotrioside)
113119  0  0  0  0  0  0  0  0999 V2000
    5.5667   -0.2793    0.7635 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8947    0.8819    0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3282    1.2426    0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2028    0.3974    1.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6042    0.7058    1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4958   -0.2628    1.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8317    0.0172    1.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3351    1.2665    1.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6883    1.5542    1.7322 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4830    2.2316    1.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0019    3.4901    0.7891 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1314    1.9338    0.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635    1.7494   -0.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5917    1.5215   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3924    0.4158   -1.1969 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0190    0.1614   -1.4417 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689   -1.2523   -1.5671 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6854   -1.7318   -1.7318 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2157   -2.4649   -0.6905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0524   -1.8395   -0.1536 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1117   -0.4874   -0.2704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1123   -0.0440   -1.1042 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1641    0.7889   -0.4436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2963   -0.0379   -0.1699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1235    0.0869    0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3412    0.6926    0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9555    1.2681   -0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0534    2.1046   -0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7076    2.6110   -1.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3210    2.3245   -2.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0072    2.8548   -3.6831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2341    1.4959   -2.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8278    1.1948   -4.0358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5399    0.9588   -1.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0798    0.7882    1.9433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7400    0.3419    3.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5567    0.4751    4.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1711   -0.0031    5.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0326    0.1573    6.5178 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5896    1.8426   -1.2624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5662    2.7992   -1.3807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0285    3.8262   -2.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2705    3.2695   -3.6288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3162    2.1310   -1.9290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3167    2.2619   -0.9689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5992    0.7011   -2.3105 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6944    0.7491   -3.2079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1811   -2.3237    1.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4638   -3.6686    1.1345 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2941   -4.1419    2.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0166   -3.9044    3.0130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5326   -4.5164    0.3184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1396   -5.7418    0.0515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2224   -3.8897   -1.0437 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7225   -4.6186   -1.6978 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8263   -1.6341   -2.7261 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8120   -2.5661   -2.3810 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4458   -0.4589   -3.4510 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5225    0.1255   -4.3246 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0367    0.5767   -2.5288 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4163    0.3372   -2.3479 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6194    2.2394    0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8180   -0.6024    1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1374   -1.2579    1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5109   -0.7467    2.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0483    2.4513    1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3871    4.2125    0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5020    2.7285    0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0840    2.4650   -0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155    1.1447    0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8572   -0.5051   -0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4486   -1.5905   -0.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9543   -2.5222    0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8866   -2.2517   -0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6434   -0.9787   -1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7608    1.2188    0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3969    2.3604    0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5602    3.2581   -1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7651    2.6752   -4.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0570    0.6079   -4.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
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 67113  1  0
M  END


  Mrv0541 02241212262D          

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M  END
> <DATABASE_ID>
HMDB0301872

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O[C@@H]2O[C@H](COC(=O)\C=C\C3=CC(O)=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H46O25/c43-11-23-29(53)34(58)39(41(62-23)65-37-31(55)27-21(50)9-16(45)10-22(27)61-36(37)15-3-5-18(47)20(49)8-15)67-42-38(33(57)28(52)24(12-44)63-42)66-40-35(59)32(56)30(54)25(64-40)13-60-26(51)6-2-14-1-4-17(46)19(48)7-14/h1-10,23-25,28-30,32-35,38-50,52-54,56-59H,11-13H2/b6-2+/t23-,24-,25-,28-,29-,30-,32+,33+,34+,35-,38-,39-,40+,41+,42+/m1/s1

> <INCHI_KEY>
XXCKFJNPDRDYOK-CSMFWIJVSA-N

> <FORMULA>
C42H46O25

> <MOLECULAR_WEIGHT>
950.7996

> <EXACT_MASS>
950.232817022

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
89.98709731903149

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
-1.259746512666667

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.381913834561429

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433231695963501

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6858404156274895

> <JCHEM_POLAR_SURFACE_AREA>
411.4300000000001

> <JCHEM_REFRACTIVITY>
217.63160000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.39e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301872
     RDKit          3D
Quercetin 3-(6''''-caffeylsophorotrioside)
113119  0  0  0  0  0  0  0  0999 V2000
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    7.3282    1.2426    0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2028    0.3974    1.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6042    0.7058    1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4958   -0.2628    1.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8317    0.0172    1.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3351    1.2665    1.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4830    2.2316    1.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0019    3.4901    0.7891 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3924    0.4158   -1.1969 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.6854   -1.7318   -1.7318 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9555    1.2681   -0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4163    0.3372   -2.3479 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6194    2.2394    0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8180   -0.6024    1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1374   -1.2579    1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5109   -0.7467    2.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0483    2.4513    1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4486   -1.5905   -0.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9543   -2.5222    0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8866   -2.2517   -0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6434   -0.9787   -1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9859    4.2645   -1.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9817    2.7353   -2.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5330    2.4627   -1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7997    0.2226   -2.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7011   -0.0719   -3.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5281   -3.8904    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4245   -5.2414    2.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4007   -4.6550    0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4250   -6.3540   -0.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1794   -3.8251   -1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9513    1.1307   -2.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.930  -0.330   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.264  -1.100   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.264  -2.640   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.930  -3.410   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.596  -2.640   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.596  -1.100   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.263  -0.330   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.263  -3.410   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.929  -2.640   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.929  -1.100   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.595  -0.330   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.262   1.980   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.595   1.210   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.262  -1.100   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.072  -0.330   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.072   1.210   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.930  -4.950   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -4.263  -4.950   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -0.262   3.520   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.406   1.980   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -9.597  -0.330   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.929  -5.720   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.929  -7.260   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.595  -8.030   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.262  -7.260   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.262  -5.720   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.595  -4.950   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.595  -3.410   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.263  -8.030   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.595  -9.570   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.072  -8.030   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -4.263  -9.570   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.826  -7.818   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.915  -8.907   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.517 -10.395   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.029 -10.793   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.940  -9.704   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.339  -8.217   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.250  -7.128   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.453 -10.103   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.403  -8.509   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       7.606 -11.484   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.631 -12.281   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       2.958  -3.064   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       4.446  -2.665   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.535  -3.754   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.136  -5.242   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.649  -5.640   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.560  -4.551   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.844  -1.178   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       7.022  -3.356   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       6.225  -6.331   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       6.332  -0.779   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       1.072  -4.950   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      13.493 -11.908   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      14.827 -11.138   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      16.160 -11.908   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      16.160 -13.448   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      14.827 -14.218   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      13.493 -13.448   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      17.494 -14.218   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      17.494 -11.138   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      12.159 -11.138   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      12.159  -9.598   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      10.826  -8.828   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       9.492  -9.598   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      10.826  -7.288   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   17                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   18                                                  
CONECT    9    8   10   28                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16   19                                                  
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   12   15   20                                                  
CONECT   17    4                                                            
CONECT   18    8                                                            
CONECT   19   12                                                            
CONECT   20   16                                                            
CONECT   21    2                                                            
CONECT   22   23   27                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   31                                                  
CONECT   26   25   27   54                                                  
CONECT   27   22   26   28                                                  
CONECT   28    9   27                                                       
CONECT   29   23   32                                                       
CONECT   30   24                                                            
CONECT   31   25                                                            
CONECT   32   29                                                            
CONECT   33   34   38                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36   42                                                  
CONECT   36   35   37   43                                                  
CONECT   37   36   38   40                                                  
CONECT   38   33   37   39                                                  
CONECT   39   38   48                                                       
CONECT   40   37                                                            
CONECT   41   34   66                                                       
CONECT   42   35                                                            
CONECT   43   36                                                            
CONECT   44   45   49                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47   51                                                  
CONECT   47   46   48   52                                                  
CONECT   48   47   49   39                                                  
CONECT   49   44   48   54                                                  
CONECT   50   45   53                                                       
CONECT   51   46                                                            
CONECT   52   47                                                            
CONECT   53   50                                                            
CONECT   54   26   49                                                       
CONECT   55   56   60   63                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   62                                                  
CONECT   58   57   59   61                                                  
CONECT   59   58   60                                                       
CONECT   60   59   55                                                       
CONECT   61   58                                                            
CONECT   62   57                                                            
CONECT   63   55   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66   67                                                  
CONECT   66   41   65                                                       
CONECT   67   65                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  146    0
END

COMPND    HMDB0301872
HETATM    1  O1  UNL     1       5.567  -0.279   0.763  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.895   0.882   0.433  1.00  0.00           C  
HETATM    3  C2  UNL     1       7.328   1.243   0.587  1.00  0.00           C  
HETATM    4  C3  UNL     1       8.203   0.397   1.040  1.00  0.00           C  
HETATM    5  C4  UNL     1       9.604   0.706   1.207  1.00  0.00           C  
HETATM    6  C5  UNL     1      10.496  -0.263   1.688  1.00  0.00           C  
HETATM    7  C6  UNL     1      11.832   0.017   1.859  1.00  0.00           C  
HETATM    8  C7  UNL     1      12.335   1.266   1.560  1.00  0.00           C  
HETATM    9  O2  UNL     1      13.688   1.554   1.732  1.00  0.00           O  
HETATM   10  C8  UNL     1      11.483   2.232   1.088  1.00  0.00           C  
HETATM   11  O3  UNL     1      12.002   3.490   0.789  1.00  0.00           O  
HETATM   12  C9  UNL     1      10.131   1.934   0.919  1.00  0.00           C  
HETATM   13  O4  UNL     1       4.964   1.749  -0.040  1.00  0.00           O  
HETATM   14  C10 UNL     1       3.592   1.522  -0.227  1.00  0.00           C  
HETATM   15  C11 UNL     1       3.392   0.416  -1.197  1.00  0.00           C  
HETATM   16  O5  UNL     1       2.019   0.161  -1.442  1.00  0.00           O  
HETATM   17  C12 UNL     1       1.969  -1.252  -1.567  1.00  0.00           C  
HETATM   18  O6  UNL     1       0.685  -1.732  -1.732  1.00  0.00           O  
HETATM   19  C13 UNL     1       0.216  -2.465  -0.690  1.00  0.00           C  
HETATM   20  C14 UNL     1      -1.052  -1.840  -0.154  1.00  0.00           C  
HETATM   21  O7  UNL     1      -1.112  -0.487  -0.270  1.00  0.00           O  
HETATM   22  C15 UNL     1      -2.112  -0.044  -1.104  1.00  0.00           C  
HETATM   23  C16 UNL     1      -3.164   0.789  -0.444  1.00  0.00           C  
HETATM   24  O8  UNL     1      -4.296  -0.038  -0.170  1.00  0.00           O  
HETATM   25  C17 UNL     1      -5.124   0.087   0.900  1.00  0.00           C  
HETATM   26  C18 UNL     1      -6.341   0.693   0.832  1.00  0.00           C  
HETATM   27  C19 UNL     1      -6.955   1.268  -0.371  1.00  0.00           C  
HETATM   28  C20 UNL     1      -8.053   2.105  -0.229  1.00  0.00           C  
HETATM   29  C21 UNL     1      -8.708   2.611  -1.315  1.00  0.00           C  
HETATM   30  C22 UNL     1      -8.321   2.324  -2.598  1.00  0.00           C  
HETATM   31  O9  UNL     1      -9.007   2.855  -3.683  1.00  0.00           O  
HETATM   32  C23 UNL     1      -7.234   1.496  -2.739  1.00  0.00           C  
HETATM   33  O10 UNL     1      -6.828   1.195  -4.036  1.00  0.00           O  
HETATM   34  C24 UNL     1      -6.540   0.959  -1.643  1.00  0.00           C  
HETATM   35  O11 UNL     1      -7.080   0.788   1.943  1.00  0.00           O  
HETATM   36  C25 UNL     1      -6.740   0.342   3.117  1.00  0.00           C  
HETATM   37  C26 UNL     1      -7.557   0.475   4.224  1.00  0.00           C  
HETATM   38  C27 UNL     1      -7.171  -0.003   5.435  1.00  0.00           C  
HETATM   39  O12 UNL     1      -8.033   0.157   6.518  1.00  0.00           O  
HETATM   40  C28 UNL     1      -5.963  -0.626   5.573  1.00  0.00           C  
HETATM   41  C29 UNL     1      -5.098  -0.792   4.505  1.00  0.00           C  
HETATM   42  O13 UNL     1      -3.869  -1.419   4.621  1.00  0.00           O  
HETATM   43  C30 UNL     1      -5.517  -0.292   3.270  1.00  0.00           C  
HETATM   44  C31 UNL     1      -4.726  -0.408   2.151  1.00  0.00           C  
HETATM   45  O14 UNL     1      -3.628  -0.979   2.303  1.00  0.00           O  
HETATM   46  O15 UNL     1      -3.590   1.843  -1.262  1.00  0.00           O  
HETATM   47  C32 UNL     1      -2.566   2.799  -1.381  1.00  0.00           C  
HETATM   48  C33 UNL     1      -3.029   3.826  -2.382  1.00  0.00           C  
HETATM   49  O16 UNL     1      -3.270   3.270  -3.629  1.00  0.00           O  
HETATM   50  C34 UNL     1      -1.316   2.131  -1.929  1.00  0.00           C  
HETATM   51  O17 UNL     1      -0.317   2.262  -0.969  1.00  0.00           O  
HETATM   52  C35 UNL     1      -1.599   0.701  -2.311  1.00  0.00           C  
HETATM   53  O18 UNL     1      -2.694   0.749  -3.208  1.00  0.00           O  
HETATM   54  O19 UNL     1      -1.181  -2.324   1.150  1.00  0.00           O  
HETATM   55  C36 UNL     1      -1.464  -3.669   1.135  1.00  0.00           C  
HETATM   56  C37 UNL     1      -1.294  -4.142   2.588  1.00  0.00           C  
HETATM   57  O20 UNL     1       0.017  -3.904   3.013  1.00  0.00           O  
HETATM   58  C38 UNL     1      -0.533  -4.516   0.318  1.00  0.00           C  
HETATM   59  O21 UNL     1      -1.140  -5.742   0.051  1.00  0.00           O  
HETATM   60  C39 UNL     1      -0.222  -3.890  -1.044  1.00  0.00           C  
HETATM   61  O22 UNL     1       0.722  -4.619  -1.698  1.00  0.00           O  
HETATM   62  C40 UNL     1       2.826  -1.634  -2.726  1.00  0.00           C  
HETATM   63  O23 UNL     1       3.812  -2.566  -2.381  1.00  0.00           O  
HETATM   64  C41 UNL     1       3.446  -0.459  -3.451  1.00  0.00           C  
HETATM   65  O24 UNL     1       2.523   0.125  -4.325  1.00  0.00           O  
HETATM   66  C42 UNL     1       4.037   0.577  -2.529  1.00  0.00           C  
HETATM   67  O25 UNL     1       5.416   0.337  -2.348  1.00  0.00           O  
HETATM   68  H1  UNL     1       7.619   2.239   0.307  1.00  0.00           H  
HETATM   69  H2  UNL     1       7.818  -0.602   1.302  1.00  0.00           H  
HETATM   70  H3  UNL     1      10.137  -1.258   1.935  1.00  0.00           H  
HETATM   71  H4  UNL     1      12.511  -0.747   2.234  1.00  0.00           H  
HETATM   72  H5  UNL     1      14.048   2.451   1.517  1.00  0.00           H  
HETATM   73  H6  UNL     1      11.387   4.213   0.438  1.00  0.00           H  
HETATM   74  H7  UNL     1       9.502   2.729   0.543  1.00  0.00           H  
HETATM   75  H8  UNL     1       3.084   2.465  -0.503  1.00  0.00           H  
HETATM   76  H9  UNL     1       3.215   1.145   0.766  1.00  0.00           H  
HETATM   77  H10 UNL     1       3.857  -0.505  -0.735  1.00  0.00           H  
HETATM   78  H11 UNL     1       2.449  -1.590  -0.632  1.00  0.00           H  
HETATM   79  H12 UNL     1       0.954  -2.522   0.165  1.00  0.00           H  
HETATM   80  H13 UNL     1      -1.887  -2.252  -0.802  1.00  0.00           H  
HETATM   81  H14 UNL     1      -2.643  -0.979  -1.478  1.00  0.00           H  
HETATM   82  H15 UNL     1      -2.761   1.219   0.506  1.00  0.00           H  
HETATM   83  H16 UNL     1      -8.397   2.360   0.766  1.00  0.00           H  
HETATM   84  H17 UNL     1      -9.560   3.258  -1.145  1.00  0.00           H  
HETATM   85  H18 UNL     1      -8.765   2.675  -4.636  1.00  0.00           H  
HETATM   86  H19 UNL     1      -6.057   0.608  -4.265  1.00  0.00           H  
HETATM   87  H20 UNL     1      -5.712   0.303  -1.832  1.00  0.00           H  
HETATM   88  H21 UNL     1      -8.504   0.963   4.110  1.00  0.00           H  
HETATM   89  H22 UNL     1      -8.733  -0.531   6.758  1.00  0.00           H  
HETATM   90  H23 UNL     1      -5.689  -0.995   6.554  1.00  0.00           H  
HETATM   91  H24 UNL     1      -3.594  -1.772   5.535  1.00  0.00           H  
HETATM   92  H25 UNL     1      -2.358   3.311  -0.428  1.00  0.00           H  
HETATM   93  H26 UNL     1      -2.300   4.638  -2.512  1.00  0.00           H  
HETATM   94  H27 UNL     1      -3.986   4.264  -2.000  1.00  0.00           H  
HETATM   95  H28 UNL     1      -3.337   3.970  -4.325  1.00  0.00           H  
HETATM   96  H29 UNL     1      -0.982   2.735  -2.800  1.00  0.00           H  
HETATM   97  H30 UNL     1       0.533   2.463  -1.395  1.00  0.00           H  
HETATM   98  H31 UNL     1      -0.800   0.223  -2.861  1.00  0.00           H  
HETATM   99  H32 UNL     1      -2.701  -0.072  -3.766  1.00  0.00           H  
HETATM  100  H33 UNL     1      -2.528  -3.890   0.893  1.00  0.00           H  
HETATM  101  H34 UNL     1      -2.052  -3.712   3.253  1.00  0.00           H  
HETATM  102  H35 UNL     1      -1.425  -5.241   2.573  1.00  0.00           H  
HETATM  103  H36 UNL     1       0.260  -4.576   3.680  1.00  0.00           H  
HETATM  104  H37 UNL     1       0.401  -4.655   0.923  1.00  0.00           H  
HETATM  105  H38 UNL     1      -0.425  -6.354  -0.255  1.00  0.00           H  
HETATM  106  H39 UNL     1      -1.179  -3.825  -1.582  1.00  0.00           H  
HETATM  107  H40 UNL     1       1.172  -4.117  -2.422  1.00  0.00           H  
HETATM  108  H41 UNL     1       2.211  -2.158  -3.519  1.00  0.00           H  
HETATM  109  H42 UNL     1       4.436  -2.578  -3.176  1.00  0.00           H  
HETATM  110  H43 UNL     1       4.279  -0.878  -4.052  1.00  0.00           H  
HETATM  111  H44 UNL     1       2.921   0.897  -4.789  1.00  0.00           H  
HETATM  112  H45 UNL     1       3.871   1.603  -2.915  1.00  0.00           H  
HETATM  113  H46 UNL     1       5.951   1.131  -2.552  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4    4   68
CONECT    4    5   69
CONECT    5    6    6   12
CONECT    6    7   70
CONECT    7    8    8   71
CONECT    8    9   10
CONECT    9   72
CONECT   10   11   12   12
CONECT   11   73
CONECT   12   74
CONECT   13   14
CONECT   14   15   75   76
CONECT   15   16   66   77
CONECT   16   17
CONECT   17   18   62   78
CONECT   18   19
CONECT   19   20   60   79
CONECT   20   21   54   80
CONECT   21   22
CONECT   22   23   52   81
CONECT   23   24   46   82
CONECT   24   25
CONECT   25   26   26   44
CONECT   26   27   35
CONECT   27   28   28   34
CONECT   28   29   83
CONECT   29   30   30   84
CONECT   30   31   32
CONECT   31   85
CONECT   32   33   34   34
CONECT   33   86
CONECT   34   87
CONECT   35   36
CONECT   36   37   37   43
CONECT   37   38   88
CONECT   38   39   40   40
CONECT   39   89
CONECT   40   41   90
CONECT   41   42   43   43
CONECT   42   91
CONECT   43   44
CONECT   44   45   45
CONECT   46   47
CONECT   47   48   50   92
CONECT   48   49   93   94
CONECT   49   95
CONECT   50   51   52   96
CONECT   51   97
CONECT   52   53   98
CONECT   53   99
CONECT   54   55
CONECT   55   56   58  100
CONECT   56   57  101  102
CONECT   57  103
CONECT   58   59   60  104
CONECT   59  105
CONECT   60   61  106
CONECT   61  107
CONECT   62   63   64  108
CONECT   63  109
CONECT   64   65   66  110
CONECT   65  111
CONECT   66   67  112
CONECT   67  113
END

HMDB0301872
     RDKit          3D
Quercetin 3-(6''''-caffeylsophorotrioside)
113119  0  0  0  0  0  0  0  0999 V2000
    5.5667   -0.2793    0.7635 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8947    0.8819    0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3282    1.2426    0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2028    0.3974    1.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6042    0.7058    1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4958   -0.2628    1.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8317    0.0172    1.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3351    1.2665    1.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6883    1.5542    1.7322 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4830    2.2316    1.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0019    3.4901    0.7891 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1314    1.9338    0.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635    1.7494   -0.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5917    1.5215   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3924    0.4158   -1.1969 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0190    0.1614   -1.4417 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689   -1.2523   -1.5671 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6854   -1.7318   -1.7318 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2157   -2.4649   -0.6905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0524   -1.8395   -0.1536 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1117   -0.4874   -0.2704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1123   -0.0440   -1.1042 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1641    0.7889   -0.4436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2963   -0.0379   -0.1699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1235    0.0869    0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3412    0.6926    0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9555    1.2681   -0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0534    2.1046   -0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7076    2.6110   -1.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3210    2.3245   -2.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0072    2.8548   -3.6831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2341    1.4959   -2.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8278    1.1948   -4.0358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5399    0.9588   -1.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0798    0.7882    1.9433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7400    0.3419    3.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5567    0.4751    4.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1711   -0.0031    5.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0326    0.1573    6.5178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9627   -0.6261    5.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0976   -0.7923    4.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8689   -1.4195    4.6205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5170   -0.2916    3.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7263   -0.4079    2.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6281   -0.9793    2.3033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5896    1.8426   -1.2624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5662    2.7992   -1.3807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0285    3.8262   -2.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2705    3.2695   -3.6288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3162    2.1310   -1.9290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3167    2.2619   -0.9689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5992    0.7011   -2.3105 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6944    0.7491   -3.2079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1811   -2.3237    1.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4638   -3.6686    1.1345 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2941   -4.1419    2.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0166   -3.9044    3.0130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5326   -4.5164    0.3184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1396   -5.7418    0.0515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2224   -3.8897   -1.0437 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7225   -4.6186   -1.6978 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8263   -1.6341   -2.7261 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8120   -2.5661   -2.3810 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4458   -0.4589   -3.4510 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5225    0.1255   -4.3246 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0367    0.5767   -2.5288 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4163    0.3372   -2.3479 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6194    2.2394    0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8180   -0.6024    1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1374   -1.2579    1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5109   -0.7467    2.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0483    2.4513    1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7651    2.6752   -4.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0570    0.6079   -4.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7119    0.3031   -1.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5039    0.9634    4.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7327   -0.5308    6.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6885   -0.9952    6.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5936   -1.7719    5.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3583    3.3108   -0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3002    4.6375   -2.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9859    4.2645   -1.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3368    3.9698   -4.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9817    2.7353   -2.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5330    2.4627   -1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7997    0.2226   -2.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7011   -0.0719   -3.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5281   -3.8904    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0520   -3.7117    3.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4245   -5.2414    2.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598   -4.5761    3.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4007   -4.6550    0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4250   -6.3540   -0.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1794   -3.8251   -1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1719   -4.1172   -2.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2113   -2.1581   -3.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4356   -2.5782   -3.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2791   -0.8784   -4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9213    0.8968   -4.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8713    1.6029   -2.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9513    1.1307   -2.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-[[2-O-[2-O-[6-O-(3,4-Dihydroxy-trans-cinnamoyl)-b-D-glucopyranosyl]-b-D-glucopyranosyl]-b-D-glucopyranosyl]oxy]-3',4',5,7-tetrahydroxyflavone	Generator
3-[[2-O-[2-O-[6-O-(3,4-Dihydroxy-trans-cinnamoyl)-β-D-glucopyranosyl]-β-D-glucopyranosyl]-β-D-glucopyranosyl]oxy]-3',4',5,7-tetrahydroxyflavone	Generator

Chemical Formula

C₄₂H₄₆O₂₅

Average Molecular Weight

950.7996

Monoisotopic Molecular Weight

950.232817022

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O[C@@H]2O[C@H](COC(=O)\C=C\C3=CC(O)=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C42H46O25/c43-11-23-29(53)34(58)39(41(62-23)65-37-31(55)27-21(50)9-16(45)10-22(27)61-36(37)15-3-5-18(47)20(49)8-15)67-42-38(33(57)28(52)24(12-44)63-42)66-40-35(59)32(56)30(54)25(64-40)13-60-26(51)6-2-14-1-4-17(46)19(48)7-14/h1-10,23-25,28-30,32-35,38-50,52-54,56-59H,11-13H2/b6-2+/t23-,24-,25-,28-,29-,30-,32+,33+,34+,35-,38-,39-,40+,41+,42+/m1/s1

InChI Key

XXCKFJNPDRDYOK-CSMFWIJVSA-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

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Common pea (FooDB: FOOD00141)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.89	ALOGPS
logP	-1.3	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	411.43 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	217.63 m³·mol⁻¹	ChemAxon
Polarizability	89.99 Å³	ChemAxon
Number of Rings	7	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]+	274.815	32859911
AllCCS	[M+H-H2O]+	275.347	32859911
AllCCS	[M+Na]+	274.107	32859911
AllCCS	[M+NH4]+	274.272	32859911
AllCCS	[M-H]-	272.131	32859911
AllCCS	[M+Na-2H]-	277.273	32859911
AllCCS	[M+HCOO]-	282.928	32859911
DeepCCS	[M+H]+	286.86	30932474
DeepCCS	[M-H]-	285.136	30932474
DeepCCS	[M-2H]-	319.169	30932474
DeepCCS	[M+Na]+	293.04	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 - Quercetin 3-(6''''-caffeylsophorotrioside) 10V, Positive-QTOF	splash10-0udi-0429805104-63a1158e56941a469d77	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''''-caffeylsophorotrioside) 20V, Positive-QTOF	splash10-0udi-0329502000-a9a260c0bba75c4b75ea	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''''-caffeylsophorotrioside) 40V, Positive-QTOF	splash10-0udi-0937301000-f86d0bb6bed72eeb6b06	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''''-caffeylsophorotrioside) 10V, Negative-QTOF	splash10-0h01-0916422014-1c597ef6a331e1704cda	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''''-caffeylsophorotrioside) 20V, Negative-QTOF	splash10-0in9-0916201002-3a2354f4c8e30468f799	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''''-caffeylsophorotrioside) 40V, Negative-QTOF	splash10-0fbc-0936100000-2b3116865673d80df1eb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''''-caffeylsophorotrioside) 10V, Positive-QTOF	splash10-0udi-0009000002-92ed4b0e3b03da48d612	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''''-caffeylsophorotrioside) 20V, Positive-QTOF	splash10-0udi-0009000009-9ff54c7419f1c425b374	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''''-caffeylsophorotrioside) 40V, Positive-QTOF	splash10-0udi-0009000000-58b2754f892c40f07699	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''''-caffeylsophorotrioside) 10V, Negative-QTOF	splash10-0002-0000000009-5b1ffcc3516cd39e9942	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''''-caffeylsophorotrioside) 20V, Negative-QTOF	splash10-0f6t-0005000009-d337d7a7c60c3418c732	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''''-caffeylsophorotrioside) 40V, Negative-QTOF	splash10-0udi-0019000001-62fdaf7471ee2969ac67	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

FDB001554

KNApSAcK ID

Not Available

Chemspider ID

59696198

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101929534

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 Quercetin 3-(6''''-caffeylsophorotrioside) (HMDB0301872)

MOL for HMDB0301872 (Quercetin 3-(6''''-caffeylsophorotrioside))

3D MOL for HMDB0301872 (Quercetin 3-(6''''-caffeylsophorotrioside))

3D SDF for HMDB0301872 (Quercetin 3-(6''''-caffeylsophorotrioside))

3D-SDF for HMDB0301872 (Quercetin 3-(6''''-caffeylsophorotrioside))

PDB for HMDB0301872 (Quercetin 3-(6''''-caffeylsophorotrioside))

3D PDB for HMDB0301872 (Quercetin 3-(6''''-caffeylsophorotrioside))

SMILES for HMDB0301872 (Quercetin 3-(6''''-caffeylsophorotrioside))

INCHI for HMDB0301872 (Quercetin 3-(6''''-caffeylsophorotrioside))

Structure for HMDB0301872 (Quercetin 3-(6''''-caffeylsophorotrioside))

3D Structure for HMDB0301872 (Quercetin 3-(6''''-caffeylsophorotrioside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra