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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:43:59 UTC

Update Date

2022-03-07 02:56:09 UTC

HMDB ID

HMDB0039318

Secondary Accession Numbers

HMDB39318

Metabolite Identification

Common Name

Licoricesaponin G2

Description

Licoricesaponin G2 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 Licoricesaponin G2.

Structure

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


  Mrv0541 05061311002D          

 59 65  0  0  0  0            999 V2000
   -3.0394    1.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7946    4.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2475    1.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317   -0.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8959    0.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1524    1.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5330   -0.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6764    1.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9619    1.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1815    0.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0394    2.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0394    3.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3249    1.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104    1.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1815    2.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104    3.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923   -0.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8960    2.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104    2.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5330    2.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    0.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6764    0.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6764    3.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909    4.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5343    1.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    1.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6764    2.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1054    3.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5343    0.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1053    1.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5330    1.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    4.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2487   -0.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909    2.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1053    0.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8552    4.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3249    2.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3249    4.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2475    1.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9619   -0.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8960    1.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1815    1.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2101   -1.4839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    2.8108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9619    4.0483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909    4.8733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2488    1.5733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    2.3983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9619    2.3983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5343    3.6358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    4.8733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9632    0.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2488   -0.9017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5730    5.4555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6677    4.5370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909   -0.0767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1053    2.8108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198   -0.0767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3908    1.5733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 12 11  1  0  0  0  0
 14 13  1  0  0  0  0
 18 15  2  0  0  0  0
 19 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 15  1  0  0  0  0
 21  7  1  0  0  0  0
 22  8  1  0  0  0  0
 24 23  1  0  0  0  0
 26 25  1  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30 26  1  0  0  0  0
 31 20  1  0  0  0  0
 32 28  1  0  0  0  0
 33 29  1  0  0  0  0
 34 27  1  0  0  0  0
 35 30  1  0  0  0  0
 37  1  1  0  0  0  0
 37 11  1  0  0  0  0
 37 13  1  0  0  0  0
 37 19  1  0  0  0  0
 38  2  1  0  0  0  0
 38 12  1  0  0  0  0
 38 16  1  0  0  0  0
 38 36  1  0  0  0  0
 39  3  1  0  0  0  0
 39  9  1  0  0  0  0
 39 21  1  0  0  0  0
 39 31  1  0  0  0  0
 40  4  1  0  0  0  0
 40 17  1  0  0  0  0
 40 21  1  0  0  0  0
 40 22  1  0  0  0  0
 41  5  1  0  0  0  0
 41 14  1  0  0  0  0
 41 18  1  0  0  0  0
 42  6  1  0  0  0  0
 42 10  1  0  0  0  0
 42 31  1  0  0  0  0
 42 41  1  0  0  0  0
 43 17  1  0  0  0  0
 44 20  2  0  0  0  0
 45 23  1  0  0  0  0
 46 24  1  0  0  0  0
 47 25  1  0  0  0  0
 48 26  1  0  0  0  0
 49 27  1  0  0  0  0
 50 32  2  0  0  0  0
 51 32  1  0  0  0  0
 52 33  2  0  0  0  0
 53 33  1  0  0  0  0
 54 36  2  0  0  0  0
 55 36  1  0  0  0  0
 56 22  1  0  0  0  0
 56 35  1  0  0  0  0
 57 28  1  0  0  0  0
 57 34  1  0  0  0  0
 58 29  1  0  0  0  0
 58 35  1  0  0  0  0
 59 30  1  0  0  0  0
 59 34  1  0  0  0  0
M  END

HMDB0039318
     RDKit          3D
Licoricesaponin G2
121127  0  0  0  0  0  0  0  0999 V2000
    8.2684   -0.8256    2.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2125   -1.0585    1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8856   -2.3436    0.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3792   -3.0259    1.7179 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0012   -2.8456   -0.5051 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0253    0.0698    0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3329    0.4681   -0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9862    1.1675   -0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3772    2.5376    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3045    1.2705   -1.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8942    0.8151   -1.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1351    1.1266   -0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726    2.6131   -0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8235    0.4597    0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1254   -0.0830    1.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6479   -0.0628    1.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1156   -0.8853    2.2376 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    0.9242    0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835    1.1471    0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3541    2.6092    1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2232    0.3571    1.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7466   -0.9259    1.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146   -0.6190    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0810   -0.6224    0.6221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8081   -1.7627    0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0102   -2.5159    1.5370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2223   -3.8293    1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9740   -4.5332    0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8615   -3.9708    0.7791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0118   -5.8417    0.3131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3197   -4.0515    0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5083   -4.4707    0.8121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5912   -2.9541   -0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0472   -3.2146   -2.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1328   -1.5785   -0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1139   -1.1044    0.5390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7192    0.0116   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4416    1.0924    0.7790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3636    2.0887    0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0929    2.1129    2.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7860    1.2634    3.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0524    3.0905    2.3008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2857    2.2327   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7508    3.1201   -1.2844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7583    0.9653   -0.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1502    0.9001   -1.0891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1827   -0.2317   -0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8760   -0.6560    0.8443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5485    0.6100   -0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8569    0.2023   -2.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5277    1.7537   -0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8345    1.4240   -0.8633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1242    1.1035   -0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052    0.4058   -1.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9699    1.1247   -1.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7061    0.6205   -0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8369   -0.9020   -0.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3062    0.3992    0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7939   -1.0395    0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1626    0.2502    2.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5506   -1.4440    3.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2961   -1.1098    2.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6026   -2.4204   -1.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0213   -0.3160    0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1234    0.9274    1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1459   -0.3686   -1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9573    1.2050   -1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4330    2.6259    0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8077    2.7625    0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1568    3.3459   -0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8535    0.7202   -2.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4019    2.3486   -2.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7757   -0.2521   -2.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4044    1.3866   -2.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8176    3.1405   -1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    3.0914   -0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4361    2.8765    0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6644   -0.5666    2.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405    1.8957    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1944    2.8585    1.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4337    3.2893    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5663    2.7200    1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1618    0.9444    1.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2616    0.3441    2.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993   -1.4094    1.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0362   -1.6521    0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7963   -1.5793   -0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2068   -2.4321   -0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5373   -4.3569    2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2490   -6.0347   -0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0210   -4.9509   -0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2086   -4.4088    0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6868   -2.8842   -0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4949   -2.5689   -2.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0024   -0.9875   -1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2548    0.1947   -1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7695    3.0552    0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0314    2.8645    2.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2042    2.7701    0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6619    4.0208   -0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061311002D          

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M  END
> <DATABASE_ID>
HMDB0039318

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC(C)(CC1C1=CC(=O)C3C4(C)CCC(OC5OC(C(O)C(O)C5OC5OC(C(O)C(O)C5O)C(O)=O)C(O)=O)C(C)(CO)C4CCC3(C)C1(C)CC2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H62O17/c1-37-11-12-38(2,36(54)55)16-19(37)18-15-20(44)31-39(3)9-8-22(40(4,17-43)21(39)7-10-42(31,6)41(18,5)14-13-37)56-35-30(26(48)25(47)29(58-35)33(52)53)59-34-27(49)23(45)24(46)28(57-34)32(50)51/h15,19,21-31,34-35,43,45-49H,7-14,16-17H2,1-6H3,(H,50,51)(H,52,53)(H,54,55)

> <INCHI_KEY>
WBQVRPYEEYUEBQ-UHFFFAOYSA-N

> <FORMULA>
C42H62O17

> <MOLECULAR_WEIGHT>
838.9315

> <EXACT_MASS>
838.398700558

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
87.30072363280229

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-{[11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-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-dihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
1.8494346643333328

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.545107108119423

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9434016172418116

> <JCHEM_PKA_STRONGEST_BASIC>
-3.731980846359378

> <JCHEM_POLAR_SURFACE_AREA>
287.27000000000004

> <JCHEM_REFRACTIVITY>
200.6046000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-{[11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039318
     RDKit          3D
Licoricesaponin G2
121127  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -5.674   3.707   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.350   8.736   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.329   3.707   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.673  -1.323   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.672   1.397   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.284   3.699   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.995  -0.143   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.996   2.167   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.662   2.937   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.339   0.627   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.674   5.247   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.674   6.787   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.340   2.937   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.006   2.167   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.339   5.247   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.006   6.787   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.652  -1.323   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.673   4.477   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.006   5.247   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.995   4.477   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.328   0.627   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.996   0.627   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.996   6.787   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.330   7.557   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.331   2.167   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.997   2.937   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.996   5.247   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.663   6.787   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.331   0.627   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.663   2.167   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.995   2.937   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.997   7.557   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.664  -0.143   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.330   4.477   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.663   0.627   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.330   8.736   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.340   4.477   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.340   7.557   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.329   2.167   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.662  -0.143   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.673   2.937   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.339   2.167   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.126  -2.770   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       2.328   5.247   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       3.662   7.557   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       6.330   9.097   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      11.664   2.937   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       8.997   4.477   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       3.662   4.477   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      10.331   6.787   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       8.997   9.097   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      12.998   0.627   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      11.664  -1.683   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -4.803  10.184   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -6.846   8.469   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       6.330  -0.143   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       7.663   5.247   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       8.997  -0.143   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       6.329   2.937   0.000  0.00  0.00           O+0
CONECT    1   37                                                            
CONECT    2   38                                                            
CONECT    3   39                                                            
CONECT    4   40                                                            
CONECT    5   41                                                            
CONECT    6   42                                                            
CONECT    7   10   21                                                       
CONECT    8    9   22                                                       
CONECT    9    8   39                                                       
CONECT   10    7   42                                                       
CONECT   11   12   37                                                       
CONECT   12   11   38                                                       
CONECT   13   14   37                                                       
CONECT   14   13   41                                                       
CONECT   15   18   20                                                       
CONECT   16   19   38                                                       
CONECT   17   40   43                                                       
CONECT   18   15   19   41                                                  
CONECT   19   16   18   37                                                  
CONECT   20   15   31   44                                                  
CONECT   21    7   39   40                                                  
CONECT   22    8   40   56                                                  
CONECT   23   24   27   45                                                  
CONECT   24   23   28   46                                                  
CONECT   25   26   29   47                                                  
CONECT   26   25   30   48                                                  
CONECT   27   23   34   49                                                  
CONECT   28   24   32   57                                                  
CONECT   29   25   33   58                                                  
CONECT   30   26   35   59                                                  
CONECT   31   20   39   42                                                  
CONECT   32   28   50   51                                                  
CONECT   33   29   52   53                                                  
CONECT   34   27   57   59                                                  
CONECT   35   30   56   58                                                  
CONECT   36   38   54   55                                                  
CONECT   37    1   11   13   19                                             
CONECT   38    2   12   16   36                                             
CONECT   39    3    9   21   31                                             
CONECT   40    4   17   21   22                                             
CONECT   41    5   14   18   42                                             
CONECT   42    6   10   31   41                                             
CONECT   43   17                                                            
CONECT   44   20                                                            
CONECT   45   23                                                            
CONECT   46   24                                                            
CONECT   47   25                                                            
CONECT   48   26                                                            
CONECT   49   27                                                            
CONECT   50   32                                                            
CONECT   51   32                                                            
CONECT   52   33                                                            
CONECT   53   33                                                            
CONECT   54   36                                                            
CONECT   55   36                                                            
CONECT   56   22   35                                                       
CONECT   57   28   34                                                       
CONECT   58   29   35                                                       
CONECT   59   30   34                                                       
MASTER        0    0    0    0    0    0    0    0   59    0  130    0
END

COMPND    HMDB0039318
HETATM    1  C1  UNL     1       8.268  -0.826   2.571  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.213  -1.058   1.085  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.886  -2.344   0.788  1.00  0.00           C  
HETATM    4  O1  UNL     1       9.379  -3.026   1.718  1.00  0.00           O  
HETATM    5  O2  UNL     1       9.001  -2.846  -0.505  1.00  0.00           O  
HETATM    6  C4  UNL     1       9.025   0.070   0.445  1.00  0.00           C  
HETATM    7  C5  UNL     1       8.333   0.468  -0.814  1.00  0.00           C  
HETATM    8  C6  UNL     1       6.986   1.168  -0.554  1.00  0.00           C  
HETATM    9  C7  UNL     1       7.377   2.538   0.006  1.00  0.00           C  
HETATM   10  C8  UNL     1       6.305   1.271  -1.868  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.894   0.815  -1.942  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.135   1.127  -0.689  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.173   2.613  -0.426  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.823   0.460   0.472  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.125  -0.083   1.458  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.648  -0.063   1.471  1.00  0.00           C  
HETATM   17  O3  UNL     1       2.116  -0.885   2.238  1.00  0.00           O  
HETATM   18  C15 UNL     1       2.031   0.924   0.575  1.00  0.00           C  
HETATM   19  C16 UNL     1       0.583   1.147   0.575  1.00  0.00           C  
HETATM   20  C17 UNL     1       0.354   2.609   1.075  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.223   0.357   1.608  1.00  0.00           C  
HETATM   22  C19 UNL     1      -0.747  -0.926   1.100  1.00  0.00           C  
HETATM   23  C20 UNL     1      -1.815  -0.619   0.041  1.00  0.00           C  
HETATM   24  O4  UNL     1      -3.081  -0.622   0.622  1.00  0.00           O  
HETATM   25  C21 UNL     1      -3.808  -1.763   0.358  1.00  0.00           C  
HETATM   26  O5  UNL     1      -4.010  -2.516   1.537  1.00  0.00           O  
HETATM   27  C22 UNL     1      -4.222  -3.829   1.156  1.00  0.00           C  
HETATM   28  C23 UNL     1      -2.974  -4.533   0.746  1.00  0.00           C  
HETATM   29  O6  UNL     1      -1.861  -3.971   0.779  1.00  0.00           O  
HETATM   30  O7  UNL     1      -3.012  -5.842   0.313  1.00  0.00           O  
HETATM   31  C24 UNL     1      -5.320  -4.051   0.177  1.00  0.00           C  
HETATM   32  O8  UNL     1      -6.508  -4.471   0.812  1.00  0.00           O  
HETATM   33  C25 UNL     1      -5.591  -2.954  -0.785  1.00  0.00           C  
HETATM   34  O9  UNL     1      -5.047  -3.215  -2.048  1.00  0.00           O  
HETATM   35  C26 UNL     1      -5.133  -1.578  -0.298  1.00  0.00           C  
HETATM   36  O10 UNL     1      -6.114  -1.104   0.539  1.00  0.00           O  
HETATM   37  C27 UNL     1      -6.719   0.012  -0.026  1.00  0.00           C  
HETATM   38  O11 UNL     1      -6.442   1.092   0.779  1.00  0.00           O  
HETATM   39  C28 UNL     1      -7.364   2.089   0.836  1.00  0.00           C  
HETATM   40  C29 UNL     1      -8.093   2.113   2.156  1.00  0.00           C  
HETATM   41  O12 UNL     1      -7.786   1.263   3.014  1.00  0.00           O  
HETATM   42  O13 UNL     1      -9.052   3.091   2.301  1.00  0.00           O  
HETATM   43  C30 UNL     1      -8.286   2.233  -0.324  1.00  0.00           C  
HETATM   44  O14 UNL     1      -7.751   3.120  -1.284  1.00  0.00           O  
HETATM   45  C31 UNL     1      -8.758   0.965  -0.945  1.00  0.00           C  
HETATM   46  O15 UNL     1     -10.150   0.900  -1.089  1.00  0.00           O  
HETATM   47  C32 UNL     1      -8.183  -0.232  -0.259  1.00  0.00           C  
HETATM   48  O16 UNL     1      -8.876  -0.656   0.844  1.00  0.00           O  
HETATM   49  C33 UNL     1      -1.549   0.610  -0.727  1.00  0.00           C  
HETATM   50  C34 UNL     1      -1.857   0.202  -2.198  1.00  0.00           C  
HETATM   51  C35 UNL     1      -2.528   1.754  -0.516  1.00  0.00           C  
HETATM   52  O17 UNL     1      -3.835   1.424  -0.863  1.00  0.00           O  
HETATM   53  C36 UNL     1      -0.124   1.104  -0.738  1.00  0.00           C  
HETATM   54  C37 UNL     1       0.605   0.406  -1.854  1.00  0.00           C  
HETATM   55  C38 UNL     1       1.970   1.125  -1.931  1.00  0.00           C  
HETATM   56  C39 UNL     1       2.706   0.621  -0.756  1.00  0.00           C  
HETATM   57  C40 UNL     1       2.837  -0.902  -0.929  1.00  0.00           C  
HETATM   58  C41 UNL     1       6.306   0.399   0.507  1.00  0.00           C  
HETATM   59  C42 UNL     1       6.794  -1.039   0.560  1.00  0.00           C  
HETATM   60  H1  UNL     1       8.163   0.250   2.845  1.00  0.00           H  
HETATM   61  H2  UNL     1       7.551  -1.444   3.138  1.00  0.00           H  
HETATM   62  H3  UNL     1       9.296  -1.110   2.909  1.00  0.00           H  
HETATM   63  H4  UNL     1       9.603  -2.420  -1.197  1.00  0.00           H  
HETATM   64  H5  UNL     1      10.021  -0.316   0.167  1.00  0.00           H  
HETATM   65  H6  UNL     1       9.123   0.927   1.119  1.00  0.00           H  
HETATM   66  H7  UNL     1       8.146  -0.369  -1.495  1.00  0.00           H  
HETATM   67  H8  UNL     1       8.957   1.205  -1.380  1.00  0.00           H  
HETATM   68  H9  UNL     1       8.433   2.626   0.255  1.00  0.00           H  
HETATM   69  H10 UNL     1       6.808   2.763   0.939  1.00  0.00           H  
HETATM   70  H11 UNL     1       7.157   3.346  -0.745  1.00  0.00           H  
HETATM   71  H12 UNL     1       6.853   0.720  -2.691  1.00  0.00           H  
HETATM   72  H13 UNL     1       6.402   2.349  -2.199  1.00  0.00           H  
HETATM   73  H14 UNL     1       4.776  -0.252  -2.207  1.00  0.00           H  
HETATM   74  H15 UNL     1       4.404   1.387  -2.781  1.00  0.00           H  
HETATM   75  H16 UNL     1       4.818   3.140  -1.191  1.00  0.00           H  
HETATM   76  H17 UNL     1       3.164   3.091  -0.611  1.00  0.00           H  
HETATM   77  H18 UNL     1       4.436   2.877   0.609  1.00  0.00           H  
HETATM   78  H19 UNL     1       4.664  -0.567   2.290  1.00  0.00           H  
HETATM   79  H20 UNL     1       2.541   1.896   0.893  1.00  0.00           H  
HETATM   80  H21 UNL     1       1.194   2.859   1.763  1.00  0.00           H  
HETATM   81  H22 UNL     1       0.434   3.289   0.193  1.00  0.00           H  
HETATM   82  H23 UNL     1      -0.566   2.720   1.632  1.00  0.00           H  
HETATM   83  H24 UNL     1      -1.162   0.944   1.878  1.00  0.00           H  
HETATM   84  H25 UNL     1       0.262   0.344   2.607  1.00  0.00           H  
HETATM   85  H26 UNL     1      -1.299  -1.409   1.943  1.00  0.00           H  
HETATM   86  H27 UNL     1      -0.036  -1.652   0.742  1.00  0.00           H  
HETATM   87  H28 UNL     1      -1.796  -1.579  -0.571  1.00  0.00           H  
HETATM   88  H29 UNL     1      -3.207  -2.432  -0.290  1.00  0.00           H  
HETATM   89  H30 UNL     1      -4.537  -4.357   2.120  1.00  0.00           H  
HETATM   90  H31 UNL     1      -3.249  -6.035  -0.672  1.00  0.00           H  
HETATM   91  H32 UNL     1      -5.021  -4.951  -0.441  1.00  0.00           H  
HETATM   92  H33 UNL     1      -7.209  -4.409   0.134  1.00  0.00           H  
HETATM   93  H34 UNL     1      -6.687  -2.884  -0.932  1.00  0.00           H  
HETATM   94  H35 UNL     1      -5.495  -2.569  -2.681  1.00  0.00           H  
HETATM   95  H36 UNL     1      -5.002  -0.988  -1.226  1.00  0.00           H  
HETATM   96  H37 UNL     1      -6.255   0.195  -1.005  1.00  0.00           H  
HETATM   97  H38 UNL     1      -6.769   3.055   0.868  1.00  0.00           H  
HETATM   98  H39 UNL     1     -10.031   2.864   2.225  1.00  0.00           H  
HETATM   99  H40 UNL     1      -9.204   2.770   0.057  1.00  0.00           H  
HETATM  100  H41 UNL     1      -7.662   4.021  -0.849  1.00  0.00           H  
HETATM  101  H42 UNL     1      -8.358   0.950  -2.002  1.00  0.00           H  
HETATM  102  H43 UNL     1     -10.390   1.661  -1.687  1.00  0.00           H  
HETATM  103  H44 UNL     1      -8.242  -1.072  -1.012  1.00  0.00           H  
HETATM  104  H45 UNL     1      -8.761  -1.622   0.956  1.00  0.00           H  
HETATM  105  H46 UNL     1      -1.839   1.055  -2.867  1.00  0.00           H  
HETATM  106  H47 UNL     1      -1.334  -0.701  -2.487  1.00  0.00           H  
HETATM  107  H48 UNL     1      -2.949  -0.096  -2.132  1.00  0.00           H  
HETATM  108  H49 UNL     1      -2.242   2.543  -1.275  1.00  0.00           H  
HETATM  109  H50 UNL     1      -2.584   2.147   0.490  1.00  0.00           H  
HETATM  110  H51 UNL     1      -4.344   2.200  -1.160  1.00  0.00           H  
HETATM  111  H52 UNL     1      -0.230   2.156  -1.163  1.00  0.00           H  
HETATM  112  H53 UNL     1       0.707  -0.663  -1.745  1.00  0.00           H  
HETATM  113  H54 UNL     1       0.143   0.647  -2.810  1.00  0.00           H  
HETATM  114  H55 UNL     1       2.437   0.758  -2.843  1.00  0.00           H  
HETATM  115  H56 UNL     1       1.732   2.195  -1.927  1.00  0.00           H  
HETATM  116  H57 UNL     1       2.075  -1.445  -0.353  1.00  0.00           H  
HETATM  117  H58 UNL     1       3.857  -1.262  -0.686  1.00  0.00           H  
HETATM  118  H59 UNL     1       2.677  -1.173  -1.994  1.00  0.00           H  
HETATM  119  H60 UNL     1       6.597   0.831   1.507  1.00  0.00           H  
HETATM  120  H61 UNL     1       6.176  -1.615   1.266  1.00  0.00           H  
HETATM  121  H62 UNL     1       6.801  -1.522  -0.420  1.00  0.00           H  
CONECT    1    2   60   61   62
CONECT    2    3    6   59
CONECT    3    4    4    5
CONECT    5   63
CONECT    6    7   64   65
CONECT    7    8   66   67
CONECT    8    9   10   58
CONECT    9   68   69   70
CONECT   10   11   71   72
CONECT   11   12   73   74
CONECT   12   13   14   56
CONECT   13   75   76   77
CONECT   14   15   15   58
CONECT   15   16   78
CONECT   16   17   17   18
CONECT   18   19   56   79
CONECT   19   20   21   53
CONECT   20   80   81   82
CONECT   21   22   83   84
CONECT   22   23   85   86
CONECT   23   24   49   87
CONECT   24   25
CONECT   25   26   35   88
CONECT   26   27
CONECT   27   28   31   89
CONECT   28   29   29   30
CONECT   30   90
CONECT   31   32   33   91
CONECT   32   92
CONECT   33   34   35   93
CONECT   34   94
CONECT   35   36   95
CONECT   36   37
CONECT   37   38   47   96
CONECT   38   39
CONECT   39   40   43   97
CONECT   40   41   41   42
CONECT   42   98
CONECT   43   44   45   99
CONECT   44  100
CONECT   45   46   47  101
CONECT   46  102
CONECT   47   48  103
CONECT   48  104
CONECT   49   50   51   53
CONECT   50  105  106  107
CONECT   51   52  108  109
CONECT   52  110
CONECT   53   54  111
CONECT   54   55  112  113
CONECT   55   56  114  115
CONECT   56   57
CONECT   57  116  117  118
CONECT   58   59  119
CONECT   59  120  121
END

HMDB0039318
     RDKit          3D
Licoricesaponin G2
121127  0  0  0  0  0  0  0  0999 V2000
    8.2684   -0.8256    2.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2125   -1.0585    1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8856   -2.3436    0.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3792   -3.0259    1.7179 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0012   -2.8456   -0.5051 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0253    0.0698    0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3329    0.4681   -0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9862    1.1675   -0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3772    2.5376    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3045    1.2705   -1.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8942    0.8151   -1.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1351    1.1266   -0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726    2.6131   -0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8235    0.4597    0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1254   -0.0830    1.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6479   -0.0628    1.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1156   -0.8853    2.2376 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    0.9242    0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835    1.1471    0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3541    2.6092    1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2232    0.3571    1.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7466   -0.9259    1.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146   -0.6190    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0810   -0.6224    0.6221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8081   -1.7627    0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0102   -2.5159    1.5370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2223   -3.8293    1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9740   -4.5332    0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8615   -3.9708    0.7791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0118   -5.8417    0.3131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3197   -4.0515    0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5083   -4.4707    0.8121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5912   -2.9541   -0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0472   -3.2146   -2.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1328   -1.5785   -0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1139   -1.1044    0.5390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7192    0.0116   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4416    1.0924    0.7790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3636    2.0887    0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0929    2.1129    2.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7860    1.2634    3.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0524    3.0905    2.3008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2857    2.2327   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7508    3.1201   -1.2844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7583    0.9653   -0.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1502    0.9001   -1.0891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1827   -0.2317   -0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8760   -0.6560    0.8443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5485    0.6100   -0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8569    0.2023   -2.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5277    1.7537   -0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8345    1.4240   -0.8633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1242    1.1035   -0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052    0.4058   -1.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9699    1.1247   -1.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7061    0.6205   -0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8369   -0.9020   -0.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3062    0.3992    0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7939   -1.0395    0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1626    0.2502    2.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5506   -1.4440    3.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2961   -1.1098    2.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6026   -2.4204   -1.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0213   -0.3160    0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1234    0.9274    1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1459   -0.3686   -1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9573    1.2050   -1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4330    2.6259    0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8077    2.7625    0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1568    3.3459   -0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8535    0.7202   -2.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4019    2.3486   -2.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4949   -2.5689   -2.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7615   -1.6221    0.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3339   -0.7010   -2.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9492   -0.0957   -2.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5841    2.1472    0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3440    2.2004   -1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2298    2.1555   -1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7072   -0.6626   -1.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1427    0.6470   -2.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    0.7575   -2.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7324    2.1946   -1.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0749   -1.4452   -0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8571   -1.2624   -0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6768   -1.1730   -1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5972    0.8311    1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1763   -1.6151    1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8005   -1.5225   -0.4202 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
6-[(6-Carboxy-2-{[11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate	HMDB

Chemical Formula

C₄₂H₆₂O₁₇

Average Molecular Weight

838.9315

Monoisotopic Molecular Weight

838.398700558

IUPAC Name

5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-{[11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-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-dihydroxyoxane-2-carboxylic acid

Traditional Name

5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-{[11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC12CCC(C)(CC1C1=CC(=O)C3C4(C)CCC(OC5OC(C(O)C(O)C5OC5OC(C(O)C(O)C5O)C(O)=O)C(O)=O)C(C)(CO)C4CCC3(C)C1(C)CC2)C(O)=O

InChI Identifier

InChI=1S/C42H62O17/c1-37-11-12-38(2,36(54)55)16-19(37)18-15-20(44)31-39(3)9-8-22(40(4,17-43)21(39)7-10-42(31,6)41(18,5)14-13-37)56-35-30(26(48)25(47)29(58-35)33(52)53)59-34-27(49)23(45)24(46)28(57-34)32(50)51/h15,19,21-31,34-35,43,45-49H,7-14,16-17H2,1-6H3,(H,50,51)(H,52,53)(H,54,55)

InChI Key

WBQVRPYEEYUEBQ-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
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Disaccharide
Glycosyl compound
O-glycosyl compound
Tricarboxylic acid or derivatives
Beta-hydroxy acid
Cyclohexenone
Pyran
Oxane
Hydroxy acid
Secondary alcohol
Ketone
Acetal
Carboxylic acid derivative
Carboxylic acid
Polyol
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Organic oxide
Primary alcohol
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039318)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039318)

Source

Endogenous

Endogenous (HMDB: HMDB0039318)

Plant

Plant (HMDB: HMDB0039318)

Animal

Animal (HMDB: HMDB0039318)

Exogenous

Food

Food (HMDB: HMDB0039318)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0039318)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0039318)

Cellular process

Cell signaling (HMDB: HMDB0039318)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0039318)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0039318)

Nutrient

Nutrient (HMDB: HMDB0039318)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039318)

Emulsifier (HMDB: HMDB0039318)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	229 - 230 °C	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	0.14 g/L	ALOGPS
logP	2.05	ALOGPS
logP	1.85	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	2.94	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	287.27 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	200.6 m³·mol⁻¹	ChemAxon
Polarizability	87.3 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]-	316.442	30932474
DeepCCS	[M+Na]+	290.46	30932474
AllCCS	[M+H]+	275.4	32859911
AllCCS	[M+H-H2O]+	275.4	32859911
AllCCS	[M+NH4]+	275.3	32859911
AllCCS	[M+Na]+	275.3	32859911
AllCCS	[M-H]-	251.1	32859911
AllCCS	[M+Na-2H]-	256.4	32859911
AllCCS	[M+HCOO]-	262.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Licoricesaponin G2	CC12CCC(C)(CC1C1=CC(=O)C3C4(C)CCC(OC5OC(C(O)C(O)C5OC5OC(C(O)C(O)C5O)C(O)=O)C(O)=O)C(C)(CO)C4CCC3(C)C1(C)CC2)C(O)=O	4409.3	Standard polar	33892256
Licoricesaponin G2	CC12CCC(C)(CC1C1=CC(=O)C3C4(C)CCC(OC5OC(C(O)C(O)C5OC5OC(C(O)C(O)C5O)C(O)=O)C(O)=O)C(C)(CO)C4CCC3(C)C1(C)CC2)C(O)=O	5245.6	Standard non polar	33892256
Licoricesaponin G2	CC12CCC(C)(CC1C1=CC(=O)C3C4(C)CCC(OC5OC(C(O)C(O)C5OC5OC(C(O)C(O)C5O)C(O)=O)C(O)=O)C(C)(CO)C4CCC3(C)C1(C)CC2)C(O)=O	6543.2	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Licoricesaponin G2 6V, Positive-QTOF	splash10-000i-0001000090-19efb5a2a54eaa60a4bd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Licoricesaponin G2 6V, Positive-QTOF	splash10-000i-0001000090-7930feaea152809fcf6d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Licoricesaponin G2 6V, Positive-QTOF	splash10-000i-0002000090-2a882542febdd0616b7a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Licoricesaponin G2 6V, Positive-QTOF	splash10-000i-0000900040-f70bb8d8bac4d02452fd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Licoricesaponin G2 6V, Positive-QTOF	splash10-0w2c-2902000000-8a301d9539b0ce8fb4eb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Licoricesaponin G2 6V, Positive-QTOF	splash10-000i-0001000090-4061f665665e7d6d46e5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Licoricesaponin G2 6V, Negative-QTOF	splash10-000i-0001000090-7dd9b56c0f64e8f928e3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Licoricesaponin G2 6V, Positive-QTOF	splash10-000i-0000000090-24ca8a6b24c19f6f97cc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Licoricesaponin G2 6V, Positive-QTOF	splash10-000i-0001000090-5682c1c9cd2baf3de25c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Licoricesaponin G2 6V, Positive-QTOF	splash10-0ikc-1902000000-6e62b42f020fa858ee5c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Licoricesaponin G2 6V, Positive-QTOF	splash10-0w2c-2902000000-51a7bf95aadd89c2e339	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Licoricesaponin G2 6V, Positive-QTOF	splash10-000i-0001000090-d7e21d49fe51c4ea0351	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoricesaponin G2 10V, Positive-QTOF	splash10-00ts-0100907170-771db87583ba3d1bcfad	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoricesaponin G2 20V, Positive-QTOF	splash10-014s-0100904000-36be29994a30044af8b6	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoricesaponin G2 40V, Positive-QTOF	splash10-00kr-0501903100-adc2949bb1379f6b7b6f	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoricesaponin G2 10V, Negative-QTOF	splash10-00ko-1500617970-cecd4e76250a49494790	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoricesaponin G2 20V, Negative-QTOF	splash10-00n4-1600905510-ee4c07046e34cbbec16d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoricesaponin G2 40V, Negative-QTOF	splash10-052v-3700902100-4eaf2faec986c8fb9348	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoricesaponin G2 10V, Negative-QTOF	splash10-000i-0000000390-5c0c9fc91eddbfe91581	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoricesaponin G2 20V, Negative-QTOF	splash10-05n0-4100102930-008e929585c4acda0264	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoricesaponin G2 40V, Negative-QTOF	splash10-0avl-9300001800-d190ce41877b50ec0755	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoricesaponin G2 10V, Positive-QTOF	splash10-000i-0000200190-458509f7f206a2c8e531	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoricesaponin G2 20V, Positive-QTOF	splash10-0fki-1202903550-ab2d8ede4d289fa29756	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoricesaponin G2 40V, Positive-QTOF	splash10-00y0-2720901710-33f89246e6574ea76f5a	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

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

FDB018868

KNApSAcK ID

C00051267

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

73157181

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 Licoricesaponin G2 (HMDB0039318)

MOL for HMDB0039318 (Licoricesaponin G2)

3D MOL for HMDB0039318 (Licoricesaponin G2)

3D SDF for HMDB0039318 (Licoricesaponin G2)

3D-SDF for HMDB0039318 (Licoricesaponin G2)

PDB for HMDB0039318 (Licoricesaponin G2)

3D PDB for HMDB0039318 (Licoricesaponin G2)

SMILES for HMDB0039318 (Licoricesaponin G2)

INCHI for HMDB0039318 (Licoricesaponin G2)

Structure for HMDB0039318 (Licoricesaponin G2)

3D Structure for HMDB0039318 (Licoricesaponin G2)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra