Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:03:23 UTC

Update Date

2022-03-07 02:55:53 UTC

HMDB ID

HMDB0038719

Secondary Accession Numbers

HMDB38719

Metabolite Identification

Common Name

Licoricesaponin E2

Description

Licoricesaponin E2 is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, licoricesaponin E2 has been detected, but not quantified in, herbs and spices. This could make licoricesaponin E2 a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 02241207442D          

 58 65  0  0  0  0            999 V2000
    1.7877   -1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8028   -1.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0949   -2.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3746   -1.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3594   -1.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3457   -0.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674   -0.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0522    0.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3305    0.5485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7601    0.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4804    0.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1883    0.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1732    1.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8811    1.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4007    2.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6027    1.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6165    0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9100    0.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6302   -0.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3381    0.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3395    2.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075    3.2494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9237   -0.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2172   -1.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956   -0.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5093   -1.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3622   -0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0686   -1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0549   -1.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7615   -2.3752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4832   -1.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4969   -1.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7903   -0.7270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8040    0.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0975    0.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3760    0.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1883   -2.3986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9100   -1.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6165   -2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6041   -3.2494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6467   -0.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9251   -1.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2186   -0.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2323    0.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4048    1.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1113    1.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8329    1.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8466    2.5732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8515   -2.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3333   -2.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083   -2.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3381   -2.0248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5257    0.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5394    1.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2611    1.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9677    1.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2749    2.5471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000   -1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 25  1  0  0  0  0
  1 58  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 50  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 50  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 37  1  0  0  0  0
 32 33  1  0  0  0  0
 32 43  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 53  1  0  0  0  0
 35 36  1  0  0  0  0
 35 46  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 42  1  0  0  0  0
 39 40  2  0  0  0  0
 39 52  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 54  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
M  END

HMDB0038719
     RDKit          3D
Licoricesaponin E2
118125  0  0  0  0  0  0  0  0999 V2000
   -9.8569   -0.0676    1.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7549    0.8387    0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3883    1.8844    1.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4897    2.7669    0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1469    2.7115   -0.5226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2284    1.8144   -0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2938    1.8142   -1.0997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1472    2.0615    0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5540    2.3899    2.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2065    2.5995   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0158    1.7875   -0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2876    0.3111   -0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2244    0.1130   -1.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0295   -0.0450    0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4604   -0.8714    1.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1416   -1.4492    1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7111   -2.4049    1.8557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2798   -0.8470    0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9334   -1.4573    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871   -2.9634   -0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.2151    1.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359   -0.8274    1.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8770   -0.8618    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1378   -0.3802    0.2437 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0370   -1.4128   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044   -1.7954    1.1741 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2144   -3.0663    0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7465   -3.7692    2.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7261   -3.2173    3.1804 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2668   -5.0378    1.9172 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2816   -3.0142   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6705   -4.2989   -0.4816 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7581   -2.3497   -1.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7136   -3.0940   -1.9966 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1315   -1.0261   -0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1314   -0.3445   -0.3048 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4140    0.9000   -0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0481    1.8325    0.2066 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9537    1.7147    1.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4016    2.1657    2.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2326    2.6046    2.6056 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1600    2.1132    3.6895 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2407    2.4412    0.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3287    3.6991    1.4472 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2970    2.4973   -0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4652    3.5245   -1.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8647    1.1383   -1.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9582    1.1944   -2.5351 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9827   -0.0203   -0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581    1.2945   -0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8105    0.2440   -2.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1369   -0.9513   -1.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9930   -0.5788   -2.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1792    0.2613   -1.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0785   -0.5288   -1.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5528   -1.7645   -1.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3499    0.5635    0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5345    0.0744    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8349    0.4052    0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7341   -1.0313    0.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8252   -0.2276    2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9477    1.5495    2.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3189    2.4718    1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4375    3.7935    1.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4557    2.2185    2.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9580    1.6764    2.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8292    3.4257    2.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7739    2.8303   -1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8714    3.6364    0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2167    2.0490    0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6648    2.1363   -1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8527    1.0417   -2.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7488   -0.8251   -1.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6310    0.1440   -2.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0008   -1.1358    2.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0733    0.1983    0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8777   -3.4750    0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1609   -3.4226    0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6239   -3.2760   -1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406   -0.4438    1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3958   -2.1300    2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3066    0.2172    1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7568   -1.4627    2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8653   -1.9263   -0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4964   -2.3406   -0.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3419   -3.6177    0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7335   -5.8245    1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1494   -2.4365    0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2005   -4.2311   -1.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5990   -2.2102   -2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4662   -2.6572   -2.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7105   -0.4689   -1.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7622    1.1045   -1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2385    0.6224    1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0509    1.6817    3.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1349    1.8638    1.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2526    3.9356    1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3503    2.6589   -0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3520    4.2082   -0.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5394    0.3926   -0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1223    1.5415   -2.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3890    2.0170   -1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6450    1.7231    0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127    1.3357    0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878   -0.6718   -2.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7137    0.8080   -1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272    1.0176   -2.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.8280   -1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832   -1.4908   -2.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847    0.0098   -3.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7971    1.1780   -1.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6620    0.5503   -2.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7998   -1.6098   -2.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8155   -2.5954   -1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4609   -2.2259   -1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5405    0.2671    1.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6345    0.1467   -1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7303   -0.9873    0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  4  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 27 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 39 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 23 49  1  0
 49 50  1  0
 49 51  1  0
 49 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 14 57  1  0
 57 58  1  0
  6  2  1  0
 57  8  1  0
 58  2  1  0
 55 12  1  0
 55 18  1  0
 52 19  1  0
 35 25  1  0
 47 37  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  3 62  1  0
  3 63  1  0
  4 64  1  0
  9 65  1  0
  9 66  1  0
  9 67  1  0
 10 68  1  0
 10 69  1  0
 11 70  1  0
 11 71  1  0
 13 72  1  0
 13 73  1  0
 13 74  1  0
 15 75  1  0
 18 76  1  0
 20 77  1  0
 20 78  1  0
 20 79  1  0
 21 80  1  0
 21 81  1  0
 22 82  1  0
 22 83  1  0
 23 84  1  0
 25 85  1  0
 27 86  1  0
 30 87  1  0
 31 88  1  0
 32 89  1  0
 33 90  1  0
 34 91  1  0
 35 92  1  0
 37 93  1  0
 39 94  1  0
 42 95  1  0
 43 96  1  0
 44 97  1  0
 45 98  1  0
 46 99  1  0
 47100  1  0
 48101  1  0
 50102  1  0
 50103  1  0
 50104  1  0
 51105  1  0
 51106  1  0
 51107  1  0
 52108  1  0
 53109  1  0
 53110  1  0
 54111  1  0
 54112  1  0
 56113  1  0
 56114  1  0
 56115  1  0
 57116  1  0
 58117  1  0
 58118  1  0
M  END


  Mrv0541 02241207442D          

 58 65  0  0  0  0            999 V2000
    1.7877   -1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8028   -1.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0949   -2.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3746   -1.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3594   -1.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3457   -0.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674   -0.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0522    0.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3305    0.5485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7601    0.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4804    0.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1883    0.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1732    1.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8811    1.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4007    2.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6027    1.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6165    0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9100    0.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6302   -0.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3381    0.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3395    2.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075    3.2494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9237   -0.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2172   -1.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956   -0.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5093   -1.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3622   -0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0686   -1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0549   -1.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7615   -2.3752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4832   -1.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4969   -1.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7903   -0.7270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8040    0.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0975    0.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3760    0.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1883   -2.3986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9100   -1.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6165   -2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6041   -3.2494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6467   -0.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9251   -1.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2186   -0.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2323    0.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4048    1.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1113    1.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8329    1.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8466    2.5732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8515   -2.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3333   -2.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083   -2.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3381   -2.0248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5257    0.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5394    1.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2611    1.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9677    1.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2749    2.5471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000   -1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 25  1  0  0  0  0
  1 58  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 50  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 50  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 37  1  0  0  0  0
 32 33  1  0  0  0  0
 32 43  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 53  1  0  0  0  0
 35 36  1  0  0  0  0
 35 46  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 42  1  0  0  0  0
 39 40  2  0  0  0  0
 39 52  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 54  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038719

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CC(OC1=O)C1(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(C(O)C(O)C6O)C(O)=O)C(O)=O)C(C)(C)C5CCC34C)C1C2

> <INCHI_IDENTIFIER>
InChI=1S/C42H60O16/c1-37(2)20-8-11-42(7)31(19(43)14-17-18-15-38(3)16-22(55-36(38)53)39(18,4)12-13-41(17,42)6)40(20,5)10-9-21(37)54-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h14,18,20-31,34-35,44-48H,8-13,15-16H2,1-7H3,(H,49,50)(H,51,52)

> <INCHI_KEY>
ACCYCJOHUMRMMV-UHFFFAOYSA-N

> <FORMULA>
C42H60O16

> <MOLECULAR_WEIGHT>
820.9162

> <EXACT_MASS>
820.388135872

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
86.03137435163703

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-({2,5,6,10,10,14,21-heptamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴]tetracos-17-en-11-yl}oxy)-3,4-dihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
2.5638658786666655

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.619978209234463

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9755159250139984

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6933901054486684

> <JCHEM_POLAR_SURFACE_AREA>
256.03999999999996

> <JCHEM_REFRACTIVITY>
196.85320000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-({2,5,6,10,10,14,21-heptamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴]tetracos-17-en-11-yl}oxy)-3,4-dihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038719
     RDKit          3D
Licoricesaponin E2
118125  0  0  0  0  0  0  0  0999 V2000
   -9.8569   -0.0676    1.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7549    0.8387    0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3883    1.8844    1.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4897    2.7669    0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1469    2.7115   -0.5226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2284    1.8144   -0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2938    1.8142   -1.0997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1472    2.0615    0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5540    2.3899    2.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2065    2.5995   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0158    1.7875   -0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2876    0.3111   -0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2244    0.1130   -1.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0295   -0.0450    0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4604   -0.8714    1.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1416   -1.4492    1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7111   -2.4049    1.8557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2798   -0.8470    0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9334   -1.4573    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871   -2.9634   -0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.2151    1.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359   -0.8274    1.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8770   -0.8618    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1378   -0.3802    0.2437 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0370   -1.4128   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044   -1.7954    1.1741 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2144   -3.0663    0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7465   -3.7692    2.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7261   -3.2173    3.1804 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2668   -5.0378    1.9172 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2816   -3.0142   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6705   -4.2989   -0.4816 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7581   -2.3497   -1.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7136   -3.0940   -1.9966 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1315   -1.0261   -0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1314   -0.3445   -0.3048 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4140    0.9000   -0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0481    1.8325    0.2066 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9537    1.7147    1.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4016    2.1657    2.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2326    2.6046    2.6056 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1600    2.1132    3.6895 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2407    2.4412    0.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3287    3.6991    1.4472 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2970    2.4973   -0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4652    3.5245   -1.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8647    1.1383   -1.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9582    1.1944   -2.5351 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9827   -0.0203   -0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581    1.2945   -0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8105    0.2440   -2.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1369   -0.9513   -1.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9930   -0.5788   -2.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1792    0.2613   -1.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0785   -0.5288   -1.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5528   -1.7645   -1.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3499    0.5635    0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5345    0.0744    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8349    0.4052    0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7341   -1.0313    0.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8252   -0.2276    2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9477    1.5495    2.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3189    2.4718    1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4375    3.7935    1.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4557    2.2185    2.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9580    1.6764    2.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8292    3.4257    2.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7739    2.8303   -1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8714    3.6364    0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2167    2.0490    0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6648    2.1363   -1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8527    1.0417   -2.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7488   -0.8251   -1.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6310    0.1440   -2.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0008   -1.1358    2.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0733    0.1983    0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8777   -3.4750    0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1609   -3.4226    0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6239   -3.2760   -1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406   -0.4438    1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3958   -2.1300    2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3066    0.2172    1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7568   -1.4627    2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8653   -1.9263   -0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4964   -2.3406   -0.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3419   -3.6177    0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7335   -5.8245    1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1494   -2.4365    0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2005   -4.2311   -1.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5990   -2.2102   -2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4662   -2.6572   -2.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7105   -0.4689   -1.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7622    1.1045   -1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2385    0.6224    1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0509    1.6817    3.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1349    1.8638    1.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2526    3.9356    1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3503    2.6589   -0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3520    4.2082   -0.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5394    0.3926   -0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1223    1.5415   -2.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3890    2.0170   -1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6450    1.7231    0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127    1.3357    0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878   -0.6718   -2.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7137    0.8080   -1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272    1.0176   -2.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.8280   -1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832   -1.4908   -2.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847    0.0098   -3.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7971    1.1780   -1.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6620    0.5503   -2.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7998   -1.6098   -2.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8155   -2.5954   -1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4609   -2.2259   -1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5405    0.2671    1.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6345    0.1467   -1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7303   -0.9873    0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  4  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 27 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 39 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 23 49  1  0
 49 50  1  0
 49 51  1  0
 49 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 14 57  1  0
 57 58  1  0
  6  2  1  0
 57  8  1  0
 58  2  1  0
 55 12  1  0
 55 18  1  0
 52 19  1  0
 35 25  1  0
 47 37  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  3 62  1  0
  3 63  1  0
  4 64  1  0
  9 65  1  0
  9 66  1  0
  9 67  1  0
 10 68  1  0
 10 69  1  0
 11 70  1  0
 11 71  1  0
 13 72  1  0
 13 73  1  0
 13 74  1  0
 15 75  1  0
 18 76  1  0
 20 77  1  0
 20 78  1  0
 20 79  1  0
 21 80  1  0
 21 81  1  0
 22 82  1  0
 22 83  1  0
 23 84  1  0
 25 85  1  0
 27 86  1  0
 30 87  1  0
 31 88  1  0
 32 89  1  0
 33 90  1  0
 34 91  1  0
 35 92  1  0
 37 93  1  0
 39 94  1  0
 42 95  1  0
 43 96  1  0
 44 97  1  0
 45 98  1  0
 46 99  1  0
 47100  1  0
 48101  1  0
 50102  1  0
 50103  1  0
 50104  1  0
 51105  1  0
 51106  1  0
 51107  1  0
 52108  1  0
 53109  1  0
 53110  1  0
 54111  1  0
 54112  1  0
 56113  1  0
 56114  1  0
 56115  1  0
 57116  1  0
 58117  1  0
 58118  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       3.337  -2.006   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.365  -3.549   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.044  -4.341   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.699  -3.595   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.671  -2.055   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.645  -0.513   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.992  -1.260   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.964   0.277   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.617   1.024   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.286   1.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.630   0.326   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.951   1.119   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.923   2.656   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.245   3.448   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.215   4.644   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.592   2.702   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.617   1.162   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.299   0.372   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.643  -0.372   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.964   0.416   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.234   4.611   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.734   6.066   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.324  -1.167   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.005  -1.963   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.658  -1.216   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.684  -2.753   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.676  -1.308   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.995  -2.104   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.969  -3.641   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.288  -4.434   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.635  -3.687   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.661  -2.148   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.342  -1.357   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.367   0.185   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.049   0.978   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.702   0.231   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -5.951  -4.477   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -7.299  -3.731   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.617  -4.526   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -8.594  -6.066   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -8.674  -1.447   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -7.327  -2.194   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.008  -1.401   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -6.034   0.136   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -0.756   3.310   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -2.074   2.517   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.421   3.264   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -3.447   4.803   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -1.589  -5.581   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.622  -4.388   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.389  -5.547   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -9.964  -3.780   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -4.715   0.931   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -4.740   2.471   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -6.087   3.218   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -7.406   2.422   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -6.113   4.755   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       4.107  -3.341   0.000  0.00  0.00           C+0
CONECT    1    2    7   25   58                                             
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   50                                                  
CONECT    5    4    6    7   27                                             
CONECT    6    5                                                            
CONECT    7    1    5    8                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   25                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16   21                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   12   17   19   23                                             
CONECT   19   18                                                            
CONECT   20   17   21                                                       
CONECT   21   14   20   22                                                  
CONECT   22   21                                                            
CONECT   23   18   24                                                       
CONECT   24   23   25                                                       
CONECT   25    1   11   24   26                                             
CONECT   26   25                                                            
CONECT   27    5   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   50                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   37                                                  
CONECT   32   31   33   43                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   53                                                  
CONECT   35   34   36   46                                                  
CONECT   36   35                                                            
CONECT   37   31   38                                                       
CONECT   38   37   39   42                                                  
CONECT   39   38   40   52                                                  
CONECT   40   39                                                            
CONECT   41   42                                                            
CONECT   42   38   41   43                                                  
CONECT   43   32   42   44                                                  
CONECT   44   43                                                            
CONECT   45   46                                                            
CONECT   46   35   45   47                                                  
CONECT   47   46   48   54                                                  
CONECT   48   47                                                            
CONECT   49   50                                                            
CONECT   50    4   29   49   51                                             
CONECT   51   50                                                            
CONECT   52   39                                                            
CONECT   53   34   54                                                       
CONECT   54   47   53   55                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58    1                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  130    0
END

COMPND    HMDB0038719
HETATM    1  C1  UNL     1      -9.857  -0.068   1.051  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.755   0.839   0.606  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.388   1.884   1.626  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.490   2.767   0.751  1.00  0.00           C  
HETATM    5  O1  UNL     1      -8.147   2.711  -0.523  1.00  0.00           O  
HETATM    6  C5  UNL     1      -9.228   1.814  -0.458  1.00  0.00           C  
HETATM    7  O2  UNL     1     -10.294   1.814  -1.100  1.00  0.00           O  
HETATM    8  C6  UNL     1      -6.147   2.061   0.736  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.554   2.390   2.132  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.206   2.599  -0.260  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.016   1.787  -0.649  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.288   0.311  -0.766  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.224   0.113  -1.963  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.029  -0.045   0.460  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.460  -0.871   1.340  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.142  -1.449   1.177  1.00  0.00           C  
HETATM   17  O3  UNL     1      -2.711  -2.405   1.856  1.00  0.00           O  
HETATM   18  C15 UNL     1      -2.280  -0.847   0.142  1.00  0.00           C  
HETATM   19  C16 UNL     1      -0.933  -1.457   0.007  1.00  0.00           C  
HETATM   20  C17 UNL     1      -0.987  -2.963  -0.156  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.272  -1.215   1.361  1.00  0.00           C  
HETATM   22  C19 UNL     1       1.136  -0.827   1.401  1.00  0.00           C  
HETATM   23  C20 UNL     1       1.877  -0.862   0.084  1.00  0.00           C  
HETATM   24  O4  UNL     1       3.138  -0.380   0.244  1.00  0.00           O  
HETATM   25  C21 UNL     1       4.037  -1.413  -0.022  1.00  0.00           C  
HETATM   26  O5  UNL     1       4.704  -1.795   1.174  1.00  0.00           O  
HETATM   27  C22 UNL     1       5.214  -3.066   0.892  1.00  0.00           C  
HETATM   28  C23 UNL     1       5.746  -3.769   2.061  1.00  0.00           C  
HETATM   29  O6  UNL     1       5.726  -3.217   3.180  1.00  0.00           O  
HETATM   30  O7  UNL     1       6.267  -5.038   1.917  1.00  0.00           O  
HETATM   31  C24 UNL     1       6.282  -3.014  -0.176  1.00  0.00           C  
HETATM   32  O8  UNL     1       6.671  -4.299  -0.482  1.00  0.00           O  
HETATM   33  C25 UNL     1       5.758  -2.350  -1.446  1.00  0.00           C  
HETATM   34  O9  UNL     1       4.714  -3.094  -1.997  1.00  0.00           O  
HETATM   35  C26 UNL     1       5.132  -1.026  -0.988  1.00  0.00           C  
HETATM   36  O10 UNL     1       6.131  -0.344  -0.305  1.00  0.00           O  
HETATM   37  C27 UNL     1       6.414   0.900  -0.792  1.00  0.00           C  
HETATM   38  O11 UNL     1       6.048   1.833   0.207  1.00  0.00           O  
HETATM   39  C28 UNL     1       6.954   1.715   1.258  1.00  0.00           C  
HETATM   40  C29 UNL     1       6.402   2.166   2.540  1.00  0.00           C  
HETATM   41  O12 UNL     1       5.233   2.605   2.606  1.00  0.00           O  
HETATM   42  O13 UNL     1       7.160   2.113   3.689  1.00  0.00           O  
HETATM   43  C30 UNL     1       8.241   2.441   0.900  1.00  0.00           C  
HETATM   44  O14 UNL     1       8.329   3.699   1.447  1.00  0.00           O  
HETATM   45  C31 UNL     1       8.297   2.497  -0.612  1.00  0.00           C  
HETATM   46  O15 UNL     1       7.465   3.524  -1.073  1.00  0.00           O  
HETATM   47  C32 UNL     1       7.865   1.138  -1.128  1.00  0.00           C  
HETATM   48  O16 UNL     1       7.958   1.194  -2.535  1.00  0.00           O  
HETATM   49  C33 UNL     1       0.983  -0.020  -0.842  1.00  0.00           C  
HETATM   50  C34 UNL     1       0.658   1.294  -0.258  1.00  0.00           C  
HETATM   51  C35 UNL     1       1.810   0.244  -2.095  1.00  0.00           C  
HETATM   52  C36 UNL     1      -0.137  -0.951  -1.165  1.00  0.00           C  
HETATM   53  C37 UNL     1      -0.993  -0.579  -2.333  1.00  0.00           C  
HETATM   54  C38 UNL     1      -2.179   0.261  -1.999  1.00  0.00           C  
HETATM   55  C39 UNL     1      -3.078  -0.529  -1.060  1.00  0.00           C  
HETATM   56  C40 UNL     1      -3.553  -1.765  -1.784  1.00  0.00           C  
HETATM   57  C41 UNL     1      -6.350   0.563   0.759  1.00  0.00           C  
HETATM   58  C42 UNL     1      -7.535   0.074   0.067  1.00  0.00           C  
HETATM   59  H1  UNL     1     -10.835   0.405   0.829  1.00  0.00           H  
HETATM   60  H2  UNL     1      -9.734  -1.031   0.520  1.00  0.00           H  
HETATM   61  H3  UNL     1      -9.825  -0.228   2.156  1.00  0.00           H  
HETATM   62  H4  UNL     1      -7.948   1.550   2.542  1.00  0.00           H  
HETATM   63  H5  UNL     1      -9.319   2.472   1.797  1.00  0.00           H  
HETATM   64  H6  UNL     1      -7.438   3.794   1.137  1.00  0.00           H  
HETATM   65  H7  UNL     1      -4.456   2.218   2.111  1.00  0.00           H  
HETATM   66  H8  UNL     1      -5.958   1.676   2.874  1.00  0.00           H  
HETATM   67  H9  UNL     1      -5.829   3.426   2.400  1.00  0.00           H  
HETATM   68  H10 UNL     1      -5.774   2.830  -1.189  1.00  0.00           H  
HETATM   69  H11 UNL     1      -4.871   3.636   0.068  1.00  0.00           H  
HETATM   70  H12 UNL     1      -3.217   2.049   0.068  1.00  0.00           H  
HETATM   71  H13 UNL     1      -3.665   2.136  -1.639  1.00  0.00           H  
HETATM   72  H14 UNL     1      -5.853   1.042  -2.106  1.00  0.00           H  
HETATM   73  H15 UNL     1      -5.749  -0.825  -1.983  1.00  0.00           H  
HETATM   74  H16 UNL     1      -4.631   0.144  -2.933  1.00  0.00           H  
HETATM   75  H17 UNL     1      -5.001  -1.136   2.231  1.00  0.00           H  
HETATM   76  H18 UNL     1      -2.073   0.198   0.596  1.00  0.00           H  
HETATM   77  H19 UNL     1      -1.878  -3.475   0.138  1.00  0.00           H  
HETATM   78  H20 UNL     1      -0.161  -3.423   0.484  1.00  0.00           H  
HETATM   79  H21 UNL     1      -0.624  -3.276  -1.191  1.00  0.00           H  
HETATM   80  H22 UNL     1      -0.841  -0.444   1.965  1.00  0.00           H  
HETATM   81  H23 UNL     1      -0.396  -2.130   2.022  1.00  0.00           H  
HETATM   82  H24 UNL     1       1.307   0.217   1.795  1.00  0.00           H  
HETATM   83  H25 UNL     1       1.757  -1.463   2.103  1.00  0.00           H  
HETATM   84  H26 UNL     1       1.865  -1.926  -0.232  1.00  0.00           H  
HETATM   85  H27 UNL     1       3.496  -2.341  -0.314  1.00  0.00           H  
HETATM   86  H28 UNL     1       4.342  -3.618   0.434  1.00  0.00           H  
HETATM   87  H29 UNL     1       5.733  -5.825   1.564  1.00  0.00           H  
HETATM   88  H30 UNL     1       7.149  -2.436   0.151  1.00  0.00           H  
HETATM   89  H31 UNL     1       7.200  -4.231  -1.336  1.00  0.00           H  
HETATM   90  H32 UNL     1       6.599  -2.210  -2.122  1.00  0.00           H  
HETATM   91  H33 UNL     1       4.466  -2.657  -2.847  1.00  0.00           H  
HETATM   92  H34 UNL     1       4.711  -0.469  -1.822  1.00  0.00           H  
HETATM   93  H35 UNL     1       5.762   1.104  -1.659  1.00  0.00           H  
HETATM   94  H36 UNL     1       7.238   0.622   1.290  1.00  0.00           H  
HETATM   95  H37 UNL     1       8.051   1.682   3.797  1.00  0.00           H  
HETATM   96  H38 UNL     1       9.135   1.864   1.238  1.00  0.00           H  
HETATM   97  H39 UNL     1       9.253   3.936   1.775  1.00  0.00           H  
HETATM   98  H40 UNL     1       9.350   2.659  -0.908  1.00  0.00           H  
HETATM   99  H41 UNL     1       7.352   4.208  -0.369  1.00  0.00           H  
HETATM  100  H42 UNL     1       8.539   0.393  -0.701  1.00  0.00           H  
HETATM  101  H43 UNL     1       7.122   1.541  -2.937  1.00  0.00           H  
HETATM  102  H44 UNL     1       0.389   2.017  -1.080  1.00  0.00           H  
HETATM  103  H45 UNL     1       1.645   1.723   0.110  1.00  0.00           H  
HETATM  104  H46 UNL     1       0.013   1.336   0.610  1.00  0.00           H  
HETATM  105  H47 UNL     1       2.088  -0.672  -2.636  1.00  0.00           H  
HETATM  106  H48 UNL     1       2.714   0.808  -1.704  1.00  0.00           H  
HETATM  107  H49 UNL     1       1.327   1.018  -2.750  1.00  0.00           H  
HETATM  108  H50 UNL     1       0.463  -1.828  -1.601  1.00  0.00           H  
HETATM  109  H51 UNL     1      -1.283  -1.491  -2.945  1.00  0.00           H  
HETATM  110  H52 UNL     1      -0.385   0.010  -3.061  1.00  0.00           H  
HETATM  111  H53 UNL     1      -1.797   1.178  -1.532  1.00  0.00           H  
HETATM  112  H54 UNL     1      -2.662   0.550  -2.946  1.00  0.00           H  
HETATM  113  H55 UNL     1      -3.800  -1.610  -2.853  1.00  0.00           H  
HETATM  114  H56 UNL     1      -2.815  -2.595  -1.795  1.00  0.00           H  
HETATM  115  H57 UNL     1      -4.461  -2.226  -1.321  1.00  0.00           H  
HETATM  116  H58 UNL     1      -6.541   0.267   1.866  1.00  0.00           H  
HETATM  117  H59 UNL     1      -7.634   0.147  -1.003  1.00  0.00           H  
HETATM  118  H60 UNL     1      -7.730  -0.987   0.431  1.00  0.00           H  
CONECT    1    2   59   60   61
CONECT    2    3    6   58
CONECT    3    4   62   63
CONECT    4    5    8   64
CONECT    5    6
CONECT    6    7    7
CONECT    8    9   10   57
CONECT    9   65   66   67
CONECT   10   11   68   69
CONECT   11   12   70   71
CONECT   12   13   14   55
CONECT   13   72   73   74
CONECT   14   15   15   57
CONECT   15   16   75
CONECT   16   17   17   18
CONECT   18   19   55   76
CONECT   19   20   21   52
CONECT   20   77   78   79
CONECT   21   22   80   81
CONECT   22   23   82   83
CONECT   23   24   49   84
CONECT   24   25
CONECT   25   26   35   85
CONECT   26   27
CONECT   27   28   31   86
CONECT   28   29   29   30
CONECT   30   87
CONECT   31   32   33   88
CONECT   32   89
CONECT   33   34   35   90
CONECT   34   91
CONECT   35   36   92
CONECT   36   37
CONECT   37   38   47   93
CONECT   38   39
CONECT   39   40   43   94
CONECT   40   41   41   42
CONECT   42   95
CONECT   43   44   45   96
CONECT   44   97
CONECT   45   46   47   98
CONECT   46   99
CONECT   47   48  100
CONECT   48  101
CONECT   49   50   51   52
CONECT   50  102  103  104
CONECT   51  105  106  107
CONECT   52   53  108
CONECT   53   54  109  110
CONECT   54   55  111  112
CONECT   55   56
CONECT   56  113  114  115
CONECT   57   58  116
CONECT   58  117  118
END

HMDB0038719
     RDKit          3D
Licoricesaponin E2
118125  0  0  0  0  0  0  0  0999 V2000
   -9.8569   -0.0676    1.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7549    0.8387    0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3883    1.8844    1.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4897    2.7669    0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1469    2.7115   -0.5226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2284    1.8144   -0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2938    1.8142   -1.0997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1472    2.0615    0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5540    2.3899    2.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2065    2.5995   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0158    1.7875   -0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2876    0.3111   -0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2244    0.1130   -1.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0295   -0.0450    0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4604   -0.8714    1.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1416   -1.4492    1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7111   -2.4049    1.8557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2798   -0.8470    0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9334   -1.4573    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871   -2.9634   -0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.2151    1.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359   -0.8274    1.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8770   -0.8618    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1378   -0.3802    0.2437 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0370   -1.4128   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044   -1.7954    1.1741 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2144   -3.0663    0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7465   -3.7692    2.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7261   -3.2173    3.1804 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2668   -5.0378    1.9172 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2816   -3.0142   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6705   -4.2989   -0.4816 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7581   -2.3497   -1.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7136   -3.0940   -1.9966 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1315   -1.0261   -0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1314   -0.3445   -0.3048 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4140    0.9000   -0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0481    1.8325    0.2066 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9537    1.7147    1.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4016    2.1657    2.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2326    2.6046    2.6056 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1600    2.1132    3.6895 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2407    2.4412    0.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3287    3.6991    1.4472 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2970    2.4973   -0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4652    3.5245   -1.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8647    1.1383   -1.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9582    1.1944   -2.5351 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9827   -0.0203   -0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581    1.2945   -0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8105    0.2440   -2.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1369   -0.9513   -1.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9930   -0.5788   -2.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1792    0.2613   -1.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0785   -0.5288   -1.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5528   -1.7645   -1.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3499    0.5635    0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5345    0.0744    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8349    0.4052    0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7341   -1.0313    0.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8252   -0.2276    2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9477    1.5495    2.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3189    2.4718    1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4375    3.7935    1.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4557    2.2185    2.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9580    1.6764    2.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8292    3.4257    2.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7739    2.8303   -1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8714    3.6364    0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2167    2.0490    0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6648    2.1363   -1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8527    1.0417   -2.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7488   -0.8251   -1.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6310    0.1440   -2.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0008   -1.1358    2.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0733    0.1983    0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8777   -3.4750    0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1609   -3.4226    0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6239   -3.2760   -1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406   -0.4438    1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3958   -2.1300    2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3066    0.2172    1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7568   -1.4627    2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8653   -1.9263   -0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4964   -2.3406   -0.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3419   -3.6177    0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7335   -5.8245    1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1494   -2.4365    0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2005   -4.2311   -1.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5990   -2.2102   -2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4662   -2.6572   -2.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7105   -0.4689   -1.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7622    1.1045   -1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2385    0.6224    1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0509    1.6817    3.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1349    1.8638    1.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2526    3.9356    1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3503    2.6589   -0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3520    4.2082   -0.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5394    0.3926   -0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1223    1.5415   -2.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3890    2.0170   -1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6450    1.7231    0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127    1.3357    0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878   -0.6718   -2.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7137    0.8080   -1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272    1.0176   -2.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.8280   -1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832   -1.4908   -2.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847    0.0098   -3.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7971    1.1780   -1.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6620    0.5503   -2.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7998   -1.6098   -2.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8155   -2.5954   -1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4609   -2.2259   -1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5405    0.2671    1.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6345    0.1467   -1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7303   -0.9873    0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  4  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 27 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 39 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 23 49  1  0
 49 50  1  0
 49 51  1  0
 49 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 14 57  1  0
 57 58  1  0
  6  2  1  0
 57  8  1  0
 58  2  1  0
 55 12  1  0
 55 18  1  0
 52 19  1  0
 35 25  1  0
 47 37  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  3 62  1  0
  3 63  1  0
  4 64  1  0
  9 65  1  0
  9 66  1  0
  9 67  1  0
 10 68  1  0
 10 69  1  0
 11 70  1  0
 11 71  1  0
 13 72  1  0
 13 73  1  0
 13 74  1  0
 15 75  1  0
 18 76  1  0
 20 77  1  0
 20 78  1  0
 20 79  1  0
 21 80  1  0
 21 81  1  0
 22 82  1  0
 22 83  1  0
 23 84  1  0
 25 85  1  0
 27 86  1  0
 30 87  1  0
 31 88  1  0
 32 89  1  0
 33 90  1  0
 34 91  1  0
 35 92  1  0
 37 93  1  0
 39 94  1  0
 42 95  1  0
 43 96  1  0
 44 97  1  0
 45 98  1  0
 46 99  1  0
 47100  1  0
 48101  1  0
 50102  1  0
 50103  1  0
 50104  1  0
 51105  1  0
 51106  1  0
 51107  1  0
 52108  1  0
 53109  1  0
 53110  1  0
 54111  1  0
 54112  1  0
 56113  1  0
 56114  1  0
 56115  1  0
 57116  1  0
 58117  1  0
 58118  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-{[6-carboxy-2-({2,5,6,10,10,14,21-heptamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴]tetracos-17-en-11-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₄₂H₆₀O₁₆

Average Molecular Weight

820.9162

Monoisotopic Molecular Weight

820.388135872

IUPAC Name

5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-({2,5,6,10,10,14,21-heptamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴]tetracos-17-en-11-yl}oxy)-3,4-dihydroxyoxane-2-carboxylic acid

Traditional Name

CAS Registry Number

119418-01-8

SMILES

CC12CC(OC1=O)C1(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(C(O)C(O)C6O)C(O)=O)C(O)=O)C(C)(C)C5CCC34C)C1C2

InChI Identifier

InChI=1S/C42H60O16/c1-37(2)20-8-11-42(7)31(19(43)14-17-18-15-38(3)16-22(55-36(38)53)39(18,4)12-13-41(17,42)6)40(20,5)10-9-21(37)54-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h14,18,20-31,34-35,44-48H,8-13,15-16H2,1-7H3,(H,49,50)(H,51,52)

InChI Key

ACCYCJOHUMRMMV-UHFFFAOYSA-N

Chemical Taxonomy

Description

This compound 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
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Disaccharide
Glycosyl compound
Tricarboxylic acid or derivatives
Caprolactone
Cyclohexenone
Oxepane
Beta-hydroxy acid
Gamma butyrolactone
Hydroxy acid
Pyran
Oxane
Tetrahydrofuran
Carboxylic acid ester
Lactone
Ketone
Secondary alcohol
Carboxylic acid derivative
Polyol
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Acetal
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0038719)
Cell membrane (HMDB: HMDB0038719)

Cellular substructure

Extracellular (HMDB: HMDB0038719)
Membrane (HMDB: HMDB0038719)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038719)

Source

Endogenous

Endogenous (HMDB: HMDB0038719)

Plant

Plant (HMDB: HMDB0038719)

Animal

Animal (HMDB: HMDB0038719)

Exogenous

Food

Food (HMDB: HMDB0038719)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0038719)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0038719)

Cellular process

Cell signaling (HMDB: HMDB0038719)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0038719)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0038719)

Nutrient

Nutrient (HMDB: HMDB0038719)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038719)

Emulsifier (HMDB: HMDB0038719)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	216 - 219 °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	0.074 g/L	ALOGPS
logP	2.77	ALOGPS
logP	2.56	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	2.98	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	256.04 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	196.85 m³·mol⁻¹	ChemAxon
Polarizability	86.03 Å³	ChemAxon
Number of Rings	8	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]-	299.104	30932474
DeepCCS	[M+Na]+	273.432	30932474
AllCCS	[M+H]+	273.4	32859911
AllCCS	[M+H-H2O]+	273.4	32859911
AllCCS	[M+NH4]+	273.4	32859911
AllCCS	[M+Na]+	273.4	32859911
AllCCS	[M-H]-	241.2	32859911
AllCCS	[M+Na-2H]-	246.4	32859911
AllCCS	[M+HCOO]-	252.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Licoricesaponin E2	CC12CC(OC1=O)C1(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(C(O)C(O)C6O)C(O)=O)C(O)=O)C(C)(C)C5CCC34C)C1C2	4611.6	Standard polar	33892256
Licoricesaponin E2	CC12CC(OC1=O)C1(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(C(O)C(O)C6O)C(O)=O)C(O)=O)C(C)(C)C5CCC34C)C1C2	5066.0	Standard non polar	33892256
Licoricesaponin E2	CC12CC(OC1=O)C1(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(C(O)C(O)C6O)C(O)=O)C(O)=O)C(C)(C)C5CCC34C)C1C2	6412.9	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 - Licoricesaponin E2 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licoricesaponin E2 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licoricesaponin E2 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licoricesaponin E2 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licoricesaponin E2 GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licoricesaponin E2 GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licoricesaponin E2 GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licoricesaponin E2 GC-MS (TMS_1_8) - 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 - Licoricesaponin E2 10V, Positive-QTOF	splash10-0v00-0100906150-e1df39a475cd768c1ae9	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoricesaponin E2 20V, Positive-QTOF	splash10-014i-0100903000-143352a89252e9ddc44f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoricesaponin E2 40V, Positive-QTOF	splash10-0gdr-0302900000-93b0ce301ac4cf15c413	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoricesaponin E2 10V, Negative-QTOF	splash10-016u-1600937870-9c686c9ae4d61c4c489f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoricesaponin E2 20V, Negative-QTOF	splash10-016v-1600923210-30341e580a9c03e9b390	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoricesaponin E2 40V, Negative-QTOF	splash10-00kb-3700921000-4f0bab74a5524cc53a4d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoricesaponin E2 10V, Negative-QTOF	splash10-0gb9-0000000190-558d6c0b9b719bcbad70	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoricesaponin E2 20V, Negative-QTOF	splash10-0690-5301004960-bac709ec77545787d2b5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoricesaponin E2 40V, Negative-QTOF	splash10-0pbi-9200005500-ec1b97c5b9d1f21544c3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoricesaponin E2 10V, Positive-QTOF	splash10-0fk9-0000400090-526e74087117a8493a1a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoricesaponin E2 20V, Positive-QTOF	splash10-0uk9-0901801880-c4bee6c61c19206dc52e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoricesaponin E2 40V, Positive-QTOF	splash10-0j4r-1940201200-2be301596d2557c53fe8	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB018127

KNApSAcK ID

Not Available

Chemspider ID

22943402

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14187209

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 E2 (HMDB0038719)

MOL for HMDB0038719 (Licoricesaponin E2)

3D MOL for HMDB0038719 (Licoricesaponin E2)

3D SDF for HMDB0038719 (Licoricesaponin E2)

3D-SDF for HMDB0038719 (Licoricesaponin E2)

PDB for HMDB0038719 (Licoricesaponin E2)

3D PDB for HMDB0038719 (Licoricesaponin E2)

SMILES for HMDB0038719 (Licoricesaponin E2)

INCHI for HMDB0038719 (Licoricesaponin E2)

Structure for HMDB0038719 (Licoricesaponin E2)

3D Structure for HMDB0038719 (Licoricesaponin E2)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra