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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:07:33 UTC

Update Date

2022-03-07 02:53:41 UTC

HMDB ID

HMDB0033404

Secondary Accession Numbers

HMDB33404

Metabolite Identification

Common Name

Quillaic acid 3-[galactosyl-(1->2)-glucuronide]

Description

Quillaic acid 3-[galactosyl-(1->2)-glucuronide] belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a small amount of articles have been published on Quillaic acid 3-[galactosyl-(1->2)-glucuronide].

Structure

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


  Mrv0541 02241211522D          

 58 64  0  0  0  0            999 V2000
   -1.1591   -0.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591   -1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4454   -0.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4454   -1.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8741   -1.7717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2695   -1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9748   -2.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0854   -2.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2695   -0.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -1.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -0.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2695    0.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6982   -1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6982   -0.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132   -0.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1268   -0.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132   -0.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6982    1.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1268    1.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8418   -0.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8418    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4193   -0.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5568    1.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7713    0.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1268    1.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5568    1.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8418    2.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3726    2.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3111    2.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4465    0.6400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9295   -0.6140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1965   -3.1784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5877   -1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5877   -0.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3027   -1.7717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3027   -0.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8741   -0.1216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0178   -0.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3027    0.7033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0178   -1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7315   -0.1216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7315   -1.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7315   -2.5967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4465   -1.3591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8741    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5877    1.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591    1.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5877    1.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8741    2.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3027    2.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591    1.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8741    3.1784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4454    2.3534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4454    0.7033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3027    3.1784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1106   -1.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 35  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  8 34  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 58  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 27  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 32  1  0  0  0  0
 26 33  2  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 37 42  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 39 47  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 53  1  0  0  0  0
 49 56  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
 52 57  1  0  0  0  0
 53 55  1  0  0  0  0
M  END

HMDB0033404
     RDKit          3D
Quillaic acid 3-[galactosyl-(1->2)-glucuronide]
122128  0  0  0  0  0  0  0  0999 V2000
   -8.8620    1.2840   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4390    0.1534    0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3000    0.1669    2.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6007   -1.1223    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6839   -2.2122    0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2408   -1.8039    0.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6938   -2.1529    1.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1854   -1.3886    2.7802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7554   -3.5094    2.3216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4939   -2.6524   -0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1017   -2.7185   -1.6036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0764   -2.1953   -0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8682   -0.7306   -0.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3202   -0.4349   -2.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7186    0.0962    0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2910    1.1445    0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9047    1.6116    0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0717    0.9869   -0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6503    1.2823   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4900    2.0486    1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1394    2.2750   -1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2841    2.6446   -0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2480    1.5614   -0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3044    2.1558    0.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4672    2.1067   -0.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9210    3.3817   -1.0441 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2245    4.1624    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7547    5.4563   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8687    5.7023   -1.6914 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1622    6.4870    0.3993 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    3.5844    0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3743    4.3729    2.0852 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8484    2.1535    1.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9360    1.6179    2.0182 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6261    1.4427    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5721    0.0835    0.1041 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5826   -0.5544   -0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1755   -1.3530   -1.6175 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7264   -2.6017   -1.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4522   -3.7241   -2.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3099   -3.6151   -3.3870 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7106   -2.9125    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5287   -4.3103    0.2921 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0172   -2.5962    0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8225   -2.4946    2.2158 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5514   -1.3136    0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6550   -1.6143   -0.5411 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7063    0.3923    0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1070    0.3897    1.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4177   -0.8158   -0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6295   -0.8252   -1.6850 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2655    0.1183   -0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2219   -1.1450    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7171   -1.3411    0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3973   -0.4725   -0.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8599   -0.9760   -2.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1385   -0.3377    0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9619    0.4205    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9647    1.5577   -0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1219    2.1402    0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6746    0.9641   -0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0384    1.0015    2.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8893   -0.7658    2.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6873    0.3507    3.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6516   -1.4837    0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5750   -0.9636   -0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8560   -3.0832   -0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0596   -2.5721    1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4799   -4.1023    1.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4899   -3.6891    0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9463   -3.5838   -2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7502   -2.2950    0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5147   -2.8512   -1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2445    0.2221   -2.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6071   -1.3122   -2.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5821    0.1796   -2.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9161    1.7928    1.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9683    2.7100    0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4690    1.4863    1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3931    1.4845   -1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5327    2.4995    1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5426    1.4443    2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1467    2.9460    1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3212    1.8909   -2.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7588    3.1908   -1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4201    3.5311   -0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5855    3.1050   -1.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6749    1.2077   -1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884    1.5838   -1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3221    4.4141    0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0083    7.0209    0.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2604    3.5449    0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2253    4.9059    2.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9381    2.2293    1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6483    1.3102    2.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5273    1.7160   -0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2064    0.2639   -1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6568   -2.6659   -1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9923   -4.6824   -1.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241211522D          

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M  END
> <DATABASE_ID>
HMDB0033404

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC34C)C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H64O16/c1-37(2)13-14-42(36(53)54)20(15-37)19-7-8-23-38(3)11-10-25(39(4,18-44)22(38)9-12-40(23,5)41(19,6)16-24(42)45)56-35-32(29(49)28(48)31(57-35)33(51)52)58-34-30(50)27(47)26(46)21(17-43)55-34/h7,18,20-32,34-35,43,45-50H,8-17H2,1-6H3,(H,51,52)(H,53,54)

> <INCHI_KEY>
MSSGJMKZJDPGIJ-UHFFFAOYSA-N

> <FORMULA>
C42H64O16

> <MOLECULAR_WEIGHT>
824.948

> <EXACT_MASS>
824.419436

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
87.85477235374768

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(8a-carboxy-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
1.1757019596666654

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.629955936196981

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2886365108597615

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775957536775

> <JCHEM_POLAR_SURFACE_AREA>
270.19999999999993

> <JCHEM_REFRACTIVITY>
200.62580000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(8a-carboxy-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033404
     RDKit          3D
Quillaic acid 3-[galactosyl-(1->2)-glucuronide]
122128  0  0  0  0  0  0  0  0999 V2000
   -8.8620    1.2840   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4390    0.1534    0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3000    0.1669    2.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6007   -1.1223    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6839   -2.2122    0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2408   -1.8039    0.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6938   -2.1529    1.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1854   -1.3886    2.7802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7554   -3.5094    2.3216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4939   -2.6524   -0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1017   -2.7185   -1.6036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0764   -2.1953   -0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8682   -0.7306   -0.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3202   -0.4349   -2.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7186    0.0962    0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2910    1.1445    0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3044    2.1558    0.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1622    6.4870    0.3993 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3743    4.3729    2.0852 O   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      -2.164  -0.997   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.164  -2.537   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.831  -0.227   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.831  -3.307   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.498  -3.307   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.503  -2.537   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.820  -4.488   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.159  -4.488   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.503  -0.997   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.838  -3.307   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.838  -0.227   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.503   0.543   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.170  -2.537   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.170  -0.997   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.505  -0.227   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.838   1.313   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.505   1.313   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.837  -0.997   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.505  -1.767   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.170   2.083   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.837   2.083   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.171  -0.227   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.171   1.313   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.249  -1.408   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.506   2.083   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.906   0.312   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.837   3.623   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.506   3.623   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.171   4.393   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.162   5.574   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.181   5.574   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.167   1.195   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.202  -1.146   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -0.367  -5.933   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.830  -2.537   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.830  -0.997   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -6.165  -3.307   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -6.165  -0.227   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.498  -0.227   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -7.500  -0.997   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -6.165   1.313   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -7.500  -2.537   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -8.832  -0.227   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -8.832  -3.307   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -8.832  -4.847   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -10.167  -2.537   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -3.498   1.313   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -4.830   2.083   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -2.164   2.083   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.830   3.623   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -3.498   4.393   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -6.165   4.393   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.164   3.623   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -3.498   5.933   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -0.831   4.393   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -0.831   1.313   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -6.165   5.933   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       3.940  -2.332   0.000  0.00  0.00           C+0
CONECT    1    2    3                                                       
CONECT    2    1    4    5                                                  
CONECT    3    1    9                                                       
CONECT    4    2    6    7    8                                             
CONECT    5    2   35                                                       
CONECT    6    4    9   10                                                  
CONECT    7    4                                                            
CONECT    8    4   34                                                       
CONECT    9    3    6   11   12                                             
CONECT   10    6   13                                                       
CONECT   11    9   14   16                                                  
CONECT   12    9                                                            
CONECT   13   10   14                                                       
CONECT   14   11   13   15   58                                             
CONECT   15   14   17   18   19                                             
CONECT   16   11   20                                                       
CONECT   17   15   20   21                                                  
CONECT   18   15   22                                                       
CONECT   19   15                                                            
CONECT   20   16   17                                                       
CONECT   21   17   23   27                                                  
CONECT   22   18   23   24                                                  
CONECT   23   21   22   25   26                                             
CONECT   24   22                                                            
CONECT   25   23   28                                                       
CONECT   26   23   32   33                                                  
CONECT   27   21   29                                                       
CONECT   28   25   29                                                       
CONECT   29   27   28   30   31                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   26                                                            
CONECT   33   26                                                            
CONECT   34    8                                                            
CONECT   35    5   36   37                                                  
CONECT   36   35   38   39                                                  
CONECT   37   35   42                                                       
CONECT   38   36   40   41                                                  
CONECT   39   36   47                                                       
CONECT   40   38   42   43                                                  
CONECT   41   38                                                            
CONECT   42   37   40   44                                                  
CONECT   43   40                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   39   48   49                                                  
CONECT   48   47   50                                                       
CONECT   49   47   53   56                                                  
CONECT   50   48   51   52                                                  
CONECT   51   50   53   54                                                  
CONECT   52   50   57                                                       
CONECT   53   49   51   55                                                  
CONECT   54   51                                                            
CONECT   55   53                                                            
CONECT   56   49                                                            
CONECT   57   52                                                            
CONECT   58   14                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  128    0
END

COMPND    HMDB0033404
HETATM    1  C1  UNL     1      -8.862   1.284  -0.034  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.439   0.153   0.891  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.300   0.167   2.115  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.601  -1.122   0.126  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.684  -2.212   0.580  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.241  -1.804   0.628  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.694  -2.153   1.953  1.00  0.00           C  
HETATM    8  O1  UNL     1      -5.185  -1.389   2.780  1.00  0.00           O  
HETATM    9  O2  UNL     1      -5.755  -3.509   2.322  1.00  0.00           O  
HETATM   10  C8  UNL     1      -5.494  -2.652  -0.383  1.00  0.00           C  
HETATM   11  O3  UNL     1      -6.102  -2.719  -1.604  1.00  0.00           O  
HETATM   12  C9  UNL     1      -4.076  -2.195  -0.381  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.868  -0.731  -0.708  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.320  -0.435  -2.146  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.719   0.096   0.149  1.00  0.00           C  
HETATM   16  C13 UNL     1      -4.291   1.144   0.741  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.905   1.612   0.610  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.072   0.987  -0.463  1.00  0.00           C  
HETATM   19  C16 UNL     1      -0.650   1.282  -0.104  1.00  0.00           C  
HETATM   20  C17 UNL     1      -0.490   2.049   1.199  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.139   2.275  -1.164  1.00  0.00           C  
HETATM   22  C19 UNL     1       1.284   2.645  -0.988  1.00  0.00           C  
HETATM   23  C20 UNL     1       2.248   1.561  -0.686  1.00  0.00           C  
HETATM   24  O4  UNL     1       3.304   2.156   0.041  1.00  0.00           O  
HETATM   25  C21 UNL     1       4.467   2.107  -0.675  1.00  0.00           C  
HETATM   26  O5  UNL     1       4.921   3.382  -1.044  1.00  0.00           O  
HETATM   27  C22 UNL     1       5.225   4.162   0.061  1.00  0.00           C  
HETATM   28  C23 UNL     1       5.755   5.456  -0.460  1.00  0.00           C  
HETATM   29  O6  UNL     1       5.869   5.702  -1.691  1.00  0.00           O  
HETATM   30  O7  UNL     1       6.162   6.487   0.399  1.00  0.00           O  
HETATM   31  C24 UNL     1       6.256   3.584   0.967  1.00  0.00           C  
HETATM   32  O8  UNL     1       6.374   4.373   2.085  1.00  0.00           O  
HETATM   33  C25 UNL     1       5.848   2.153   1.344  1.00  0.00           C  
HETATM   34  O9  UNL     1       6.936   1.618   2.018  1.00  0.00           O  
HETATM   35  C26 UNL     1       5.626   1.443   0.017  1.00  0.00           C  
HETATM   36  O10 UNL     1       5.572   0.083   0.104  1.00  0.00           O  
HETATM   37  C27 UNL     1       6.583  -0.554  -0.575  1.00  0.00           C  
HETATM   38  O11 UNL     1       6.175  -1.353  -1.617  1.00  0.00           O  
HETATM   39  C28 UNL     1       5.726  -2.602  -1.284  1.00  0.00           C  
HETATM   40  C29 UNL     1       6.452  -3.724  -2.008  1.00  0.00           C  
HETATM   41  O12 UNL     1       6.310  -3.615  -3.387  1.00  0.00           O  
HETATM   42  C30 UNL     1       5.711  -2.913   0.175  1.00  0.00           C  
HETATM   43  O13 UNL     1       5.529  -4.310   0.292  1.00  0.00           O  
HETATM   44  C31 UNL     1       7.017  -2.596   0.833  1.00  0.00           C  
HETATM   45  O14 UNL     1       6.822  -2.495   2.216  1.00  0.00           O  
HETATM   46  C32 UNL     1       7.551  -1.314   0.294  1.00  0.00           C  
HETATM   47  O15 UNL     1       8.655  -1.614  -0.541  1.00  0.00           O  
HETATM   48  C33 UNL     1       1.706   0.392   0.112  1.00  0.00           C  
HETATM   49  C34 UNL     1       2.107   0.390   1.537  1.00  0.00           C  
HETATM   50  C35 UNL     1       2.418  -0.816  -0.489  1.00  0.00           C  
HETATM   51  O16 UNL     1       2.630  -0.825  -1.685  1.00  0.00           O  
HETATM   52  C36 UNL     1       0.266   0.118  -0.208  1.00  0.00           C  
HETATM   53  C37 UNL     1      -0.222  -1.145   0.391  1.00  0.00           C  
HETATM   54  C38 UNL     1      -1.717  -1.341   0.379  1.00  0.00           C  
HETATM   55  C39 UNL     1      -2.397  -0.473  -0.684  1.00  0.00           C  
HETATM   56  C40 UNL     1      -1.860  -0.976  -2.008  1.00  0.00           C  
HETATM   57  C41 UNL     1      -6.138  -0.338   0.291  1.00  0.00           C  
HETATM   58  C42 UNL     1      -6.962   0.420   1.249  1.00  0.00           C  
HETATM   59  H1  UNL     1      -7.965   1.558  -0.662  1.00  0.00           H  
HETATM   60  H2  UNL     1      -9.122   2.140   0.597  1.00  0.00           H  
HETATM   61  H3  UNL     1      -9.675   0.964  -0.714  1.00  0.00           H  
HETATM   62  H4  UNL     1     -10.038   1.002   2.069  1.00  0.00           H  
HETATM   63  H5  UNL     1      -9.889  -0.766   2.196  1.00  0.00           H  
HETATM   64  H6  UNL     1      -8.687   0.351   3.018  1.00  0.00           H  
HETATM   65  H7  UNL     1      -9.652  -1.484   0.317  1.00  0.00           H  
HETATM   66  H8  UNL     1      -8.575  -0.964  -0.991  1.00  0.00           H  
HETATM   67  H9  UNL     1      -7.856  -3.083  -0.119  1.00  0.00           H  
HETATM   68  H10 UNL     1      -8.060  -2.572   1.563  1.00  0.00           H  
HETATM   69  H11 UNL     1      -6.480  -4.102   1.971  1.00  0.00           H  
HETATM   70  H12 UNL     1      -5.490  -3.689   0.045  1.00  0.00           H  
HETATM   71  H13 UNL     1      -5.946  -3.584  -2.060  1.00  0.00           H  
HETATM   72  H14 UNL     1      -3.750  -2.295   0.698  1.00  0.00           H  
HETATM   73  H15 UNL     1      -3.515  -2.851  -1.064  1.00  0.00           H  
HETATM   74  H16 UNL     1      -5.244   0.222  -2.151  1.00  0.00           H  
HETATM   75  H17 UNL     1      -4.607  -1.312  -2.712  1.00  0.00           H  
HETATM   76  H18 UNL     1      -3.582   0.180  -2.699  1.00  0.00           H  
HETATM   77  H19 UNL     1      -4.916   1.793   1.406  1.00  0.00           H  
HETATM   78  H20 UNL     1      -2.968   2.710   0.347  1.00  0.00           H  
HETATM   79  H21 UNL     1      -2.469   1.486   1.629  1.00  0.00           H  
HETATM   80  H22 UNL     1      -2.393   1.485  -1.429  1.00  0.00           H  
HETATM   81  H23 UNL     1       0.533   2.500   1.190  1.00  0.00           H  
HETATM   82  H24 UNL     1      -0.543   1.444   2.097  1.00  0.00           H  
HETATM   83  H25 UNL     1      -1.147   2.946   1.174  1.00  0.00           H  
HETATM   84  H26 UNL     1      -0.321   1.891  -2.181  1.00  0.00           H  
HETATM   85  H27 UNL     1      -0.759   3.191  -1.041  1.00  0.00           H  
HETATM   86  H28 UNL     1       1.420   3.531  -0.294  1.00  0.00           H  
HETATM   87  H29 UNL     1       1.586   3.105  -1.983  1.00  0.00           H  
HETATM   88  H30 UNL     1       2.675   1.208  -1.670  1.00  0.00           H  
HETATM   89  H31 UNL     1       4.288   1.584  -1.631  1.00  0.00           H  
HETATM   90  H32 UNL     1       4.322   4.414   0.661  1.00  0.00           H  
HETATM   91  H33 UNL     1       7.008   7.021   0.175  1.00  0.00           H  
HETATM   92  H34 UNL     1       7.260   3.545   0.467  1.00  0.00           H  
HETATM   93  H35 UNL     1       7.225   4.906   2.072  1.00  0.00           H  
HETATM   94  H36 UNL     1       4.938   2.229   1.945  1.00  0.00           H  
HETATM   95  H37 UNL     1       6.648   1.310   2.911  1.00  0.00           H  
HETATM   96  H38 UNL     1       6.527   1.716  -0.609  1.00  0.00           H  
HETATM   97  H39 UNL     1       7.206   0.264  -1.050  1.00  0.00           H  
HETATM   98  H40 UNL     1       4.657  -2.666  -1.634  1.00  0.00           H  
HETATM   99  H41 UNL     1       5.992  -4.682  -1.673  1.00  0.00           H  
HETATM  100  H42 UNL     1       7.518  -3.789  -1.768  1.00  0.00           H  
HETATM  101  H43 UNL     1       6.357  -4.498  -3.803  1.00  0.00           H  
HETATM  102  H44 UNL     1       4.900  -2.429   0.748  1.00  0.00           H  
HETATM  103  H45 UNL     1       5.891  -4.625   1.150  1.00  0.00           H  
HETATM  104  H46 UNL     1       7.760  -3.420   0.697  1.00  0.00           H  
HETATM  105  H47 UNL     1       7.678  -2.198   2.624  1.00  0.00           H  
HETATM  106  H48 UNL     1       7.974  -0.743   1.123  1.00  0.00           H  
HETATM  107  H49 UNL     1       9.224  -0.804  -0.563  1.00  0.00           H  
HETATM  108  H50 UNL     1       2.552   1.404   1.775  1.00  0.00           H  
HETATM  109  H51 UNL     1       1.375   0.067   2.273  1.00  0.00           H  
HETATM  110  H52 UNL     1       3.002  -0.280   1.754  1.00  0.00           H  
HETATM  111  H53 UNL     1       2.733  -1.649   0.106  1.00  0.00           H  
HETATM  112  H54 UNL     1       0.343  -0.052  -1.333  1.00  0.00           H  
HETATM  113  H55 UNL     1       0.332  -1.983  -0.130  1.00  0.00           H  
HETATM  114  H56 UNL     1       0.083  -1.284   1.471  1.00  0.00           H  
HETATM  115  H57 UNL     1      -2.186  -1.163   1.346  1.00  0.00           H  
HETATM  116  H58 UNL     1      -1.859  -2.399   0.009  1.00  0.00           H  
HETATM  117  H59 UNL     1      -1.577  -0.195  -2.713  1.00  0.00           H  
HETATM  118  H60 UNL     1      -1.077  -1.789  -1.881  1.00  0.00           H  
HETATM  119  H61 UNL     1      -2.635  -1.578  -2.587  1.00  0.00           H  
HETATM  120  H62 UNL     1      -6.614  -0.231  -0.715  1.00  0.00           H  
HETATM  121  H63 UNL     1      -6.890   0.114   2.315  1.00  0.00           H  
HETATM  122  H64 UNL     1      -6.845   1.522   1.259  1.00  0.00           H  
CONECT    1    2   59   60   61
CONECT    2    3    4   58
CONECT    3   62   63   64
CONECT    4    5   65   66
CONECT    5    6   67   68
CONECT    6    7   10   57
CONECT    7    8    8    9
CONECT    9   69
CONECT   10   11   12   70
CONECT   11   71
CONECT   12   13   72   73
CONECT   13   14   15   55
CONECT   14   74   75   76
CONECT   15   16   16   57
CONECT   16   17   77
CONECT   17   18   78   79
CONECT   18   19   55   80
CONECT   19   20   21   52
CONECT   20   81   82   83
CONECT   21   22   84   85
CONECT   22   23   86   87
CONECT   23   24   48   88
CONECT   24   25
CONECT   25   26   35   89
CONECT   26   27
CONECT   27   28   31   90
CONECT   28   29   29   30
CONECT   30   91
CONECT   31   32   33   92
CONECT   32   93
CONECT   33   34   35   94
CONECT   34   95
CONECT   35   36   96
CONECT   36   37
CONECT   37   38   46   97
CONECT   38   39
CONECT   39   40   42   98
CONECT   40   41   99  100
CONECT   41  101
CONECT   42   43   44  102
CONECT   43  103
CONECT   44   45   46  104
CONECT   45  105
CONECT   46   47  106
CONECT   47  107
CONECT   48   49   50   52
CONECT   49  108  109  110
CONECT   50   51   51  111
CONECT   52   53  112
CONECT   53   54  113  114
CONECT   54   55  115  116
CONECT   55   56
CONECT   56  117  118  119
CONECT   57   58  120
CONECT   58  121  122
END

HMDB0033404
     RDKit          3D
Quillaic acid 3-[galactosyl-(1->2)-glucuronide]
122128  0  0  0  0  0  0  0  0999 V2000
   -8.8620    1.2840   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4390    0.1534    0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3000    0.1669    2.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6007   -1.1223    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6839   -2.2122    0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2408   -1.8039    0.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6938   -2.1529    1.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1854   -1.3886    2.7802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7554   -3.5094    2.3216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4939   -2.6524   -0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1017   -2.7185   -1.6036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0764   -2.1953   -0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8682   -0.7306   -0.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3202   -0.4349   -2.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7186    0.0962    0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2910    1.1445    0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9047    1.6116    0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0717    0.9869   -0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6503    1.2823   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4900    2.0486    1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1394    2.2750   -1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2841    2.6446   -0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2480    1.5614   -0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3044    2.1558    0.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4672    2.1067   -0.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9210    3.3817   -1.0441 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2245    4.1624    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7547    5.4563   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8687    5.7023   -1.6914 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1622    6.4870    0.3993 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    3.5844    0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3743    4.3729    2.0852 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8484    2.1535    1.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9360    1.6179    2.0182 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6261    1.4427    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5721    0.0835    0.1041 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5826   -0.5544   -0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1755   -1.3530   -1.6175 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7264   -2.6017   -1.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4522   -3.7241   -2.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3099   -3.6151   -3.3870 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7106   -2.9125    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5287   -4.3103    0.2921 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0172   -2.5962    0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8225   -2.4946    2.2158 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5514   -1.3136    0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6550   -1.6143   -0.5411 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7063    0.3923    0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1070    0.3897    1.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4177   -0.8158   -0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6295   -0.8252   -1.6850 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2655    0.1183   -0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2219   -1.1450    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7171   -1.3411    0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3973   -0.4725   -0.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8599   -0.9760   -2.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1385   -0.3377    0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9619    0.4205    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9647    1.5577   -0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1219    2.1402    0.5968 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
Quillaate 3-[galactosyl-(1->2)-glucuronide]	Generator
6-[(8a-Carboxy-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate	Generator

Chemical Formula

C₄₂H₆₄O₁₆

Average Molecular Weight

824.948

Monoisotopic Molecular Weight

824.419436

IUPAC Name

6-[(8a-carboxy-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

Traditional Name

6-[(8a-carboxy-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

168647-42-5

SMILES

CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC34C)C2C1)C(O)=O

InChI Identifier

InChI=1S/C42H64O16/c1-37(2)13-14-42(36(53)54)20(15-37)19-7-8-23-38(3)11-10-25(39(4,18-44)22(38)9-12-40(23,5)41(19,6)16-24(42)45)56-35-32(29(49)28(48)31(57-35)33(51)52)58-34-30(50)27(47)26(46)21(17-43)55-34/h7,18,20-32,34-35,43,45-50H,8-17H2,1-6H3,(H,51,52)(H,53,54)

InChI Key

MSSGJMKZJDPGIJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Steroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Disaccharide
O-glycosyl compound
Glycosyl compound
Beta-hydroxy acid
Fatty acyl
Pyran
Dicarboxylic acid or derivatives
Oxane
Hydroxy acid
Cyclic alcohol
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Polyol
Acetal
Primary alcohol
Aldehyde
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Alcohol
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0033404)

Biofluid or Excreta

Blood (HMDB: HMDB0033404)
Urine (HMDB: HMDB0033404)

Organ

Liver (HMDB: HMDB0033404)
Kidney (HMDB: HMDB0033404)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0033404)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0033404)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033404)

Source

Endogenous

Endogenous (HMDB: HMDB0033404)

Animal

Animal (HMDB: HMDB0033404)

Exogenous

Food

Food (HMDB: HMDB0033404)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0033404)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0033404)

Cellular process

Cell signaling (HMDB: HMDB0033404)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0033404)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0033404)

Nutrient

Nutrient (HMDB: HMDB0033404)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033404)

Emulsifier (HMDB: HMDB0033404)

Physical Properties

State

Solid

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	0.22 g/L	ALOGPS
logP	2.17	ALOGPS
logP	1.18	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3.29	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	270.2 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	200.63 m³·mol⁻¹	ChemAxon
Polarizability	87.85 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
DeepCCS	[M-2H]-	316.259	30932474
DeepCCS	[M+Na]+	290.255	30932474
AllCCS	[M+H]+	274.0	32859911
AllCCS	[M+H-H2O]+	274.0	32859911
AllCCS	[M+NH4]+	274.0	32859911
AllCCS	[M+Na]+	274.0	32859911
AllCCS	[M-H]-	247.4	32859911
AllCCS	[M+Na-2H]-	252.7	32859911
AllCCS	[M+HCOO]-	258.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Quillaic acid 3-[galactosyl-(1->2)-glucuronide]	CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC34C)C2C1)C(O)=O	4004.3	Standard polar	33892256
Quillaic acid 3-[galactosyl-(1->2)-glucuronide]	CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC34C)C2C1)C(O)=O	5311.6	Standard non polar	33892256
Quillaic acid 3-[galactosyl-(1->2)-glucuronide]	CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC34C)C2C1)C(O)=O	6367.2	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 - Quillaic acid 3-[galactosyl-(1->2)-glucuronide] GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quillaic acid 3-[galactosyl-(1->2)-glucuronide] GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quillaic acid 3-[galactosyl-(1->2)-glucuronide] GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quillaic acid 3-[galactosyl-(1->2)-glucuronide] GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quillaic acid 3-[galactosyl-(1->2)-glucuronide] GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quillaic acid 3-[galactosyl-(1->2)-glucuronide] GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quillaic acid 3-[galactosyl-(1->2)-glucuronide] GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quillaic acid 3-[galactosyl-(1->2)-glucuronide] GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quillaic acid 3-[galactosyl-(1->2)-glucuronide] GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-19	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 - Quillaic acid 3-[galactosyl-(1->2)-glucuronide] 10V, Positive-QTOF	splash10-07e1-0100907250-8b005d179edb6c63538b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quillaic acid 3-[galactosyl-(1->2)-glucuronide] 20V, Positive-QTOF	splash10-014s-0100904000-68bf9f52f155fe74fdd2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quillaic acid 3-[galactosyl-(1->2)-glucuronide] 40V, Positive-QTOF	splash10-00kr-1401902000-66d9d1b75c7b892cbb8f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quillaic acid 3-[galactosyl-(1->2)-glucuronide] 10V, Negative-QTOF	splash10-02kl-2500808970-8469998265cd5c9c5ed1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quillaic acid 3-[galactosyl-(1->2)-glucuronide] 20V, Negative-QTOF	splash10-040c-2600915310-bc4f6236aa1be668f4ac	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quillaic acid 3-[galactosyl-(1->2)-glucuronide] 40V, Negative-QTOF	splash10-000l-6500902000-413fa75841c3dab7b6ad	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quillaic acid 3-[galactosyl-(1->2)-glucuronide] 10V, Positive-QTOF	splash10-004i-0000401290-49a0f6962d00024757bf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quillaic acid 3-[galactosyl-(1->2)-glucuronide] 20V, Positive-QTOF	splash10-0a70-0109430030-ec3ce77ff4340b6d78db	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quillaic acid 3-[galactosyl-(1->2)-glucuronide] 40V, Positive-QTOF	splash10-0a6r-2903047410-6f090b2030524467d450	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quillaic acid 3-[galactosyl-(1->2)-glucuronide] 10V, Negative-QTOF	splash10-00di-0000000590-fc758bc71b65c9d39d17	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quillaic acid 3-[galactosyl-(1->2)-glucuronide] 20V, Negative-QTOF	splash10-08mj-1100001910-297e07bff57740b7741d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quillaic acid 3-[galactosyl-(1->2)-glucuronide] 40V, Negative-QTOF	splash10-0aor-6100009400-b017560764e1a85277a0	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

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

FDB011438

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73820911

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Quillaic acid 3-[galactosyl-(1->2)-glucuronide] (HMDB0033404)

MOL for HMDB0033404 (Quillaic acid 3-[galactosyl-(1->2)-glucuronide])

3D MOL for HMDB0033404 (Quillaic acid 3-[galactosyl-(1->2)-glucuronide])

3D SDF for HMDB0033404 (Quillaic acid 3-[galactosyl-(1->2)-glucuronide])

3D-SDF for HMDB0033404 (Quillaic acid 3-[galactosyl-(1->2)-glucuronide])

PDB for HMDB0033404 (Quillaic acid 3-[galactosyl-(1->2)-glucuronide])

3D PDB for HMDB0033404 (Quillaic acid 3-[galactosyl-(1->2)-glucuronide])

SMILES for HMDB0033404 (Quillaic acid 3-[galactosyl-(1->2)-glucuronide])

INCHI for HMDB0033404 (Quillaic acid 3-[galactosyl-(1->2)-glucuronide])

Structure for HMDB0033404 (Quillaic acid 3-[galactosyl-(1->2)-glucuronide])

3D Structure for HMDB0033404 (Quillaic acid 3-[galactosyl-(1->2)-glucuronide])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra