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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:04:41 UTC

Update Date

2022-03-07 02:55:53 UTC

HMDB ID

HMDB0038739

Secondary Accession Numbers

HMDB38739

Metabolite Identification

Common Name

Licoricesaponin B2

Description

Licoricesaponin B2 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 B2.

Structure

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


  Mrv0541 02241210132D          

 57 63  0  0  0  0            999 V2000
    1.4287   -0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -1.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    0.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010    0.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874    0.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -0.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160    2.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160    1.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010    1.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160    0.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    0.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    0.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    0.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    1.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    1.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    1.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874    1.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874    2.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010    3.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5318    3.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    0.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -1.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    0.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    0.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587    0.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    0.5328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -3.5909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   -3.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -3.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -4.4159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842   -1.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -1.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444   -1.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7535    4.4159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4716    3.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6590    3.4974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    1.7703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    1.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587    1.7703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -1.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   -0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -1.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -1.9408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   -2.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -1.9408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874   -2.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874   -3.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010   -3.5909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010   -1.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7160   -2.3534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4403   -0.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  1 37  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 57  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 37  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 47  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 43  1  0  0  0  0
 30 31  1  0  0  0  0
 30 46  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 49  1  0  0  0  0
 34 35  1  0  0  0  0
 34 52  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
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 43 44  1  0  0  0  0
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 47 48  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 55  1  0  0  0  0
 52 53  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
M  END

HMDB0038739
     RDKit          3D
Licoricesaponin B2
121127  0  0  0  0  0  0  0  0999 V2000
   -6.1511   -4.7739    0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4072   -3.2783    0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3299   -3.2319    1.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7546   -4.2811    2.2953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7738   -2.0361    2.2773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0691   -2.7503   -0.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7864   -1.3347   -1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3600   -0.9460   -0.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4897   -1.9197   -1.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0758    0.4399   -1.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7278    0.9550   -0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8531    0.9490    0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1597    1.6653    1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9045   -0.4825    1.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9419   -1.1068    1.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6291   -0.4766    2.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884    0.8489    1.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2317    1.5853    1.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1452    2.1283    3.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8964    0.5962    1.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1772    1.3381    1.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507    1.6238   -0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9701    2.1072   -1.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5511    1.3928   -2.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3332    1.9227   -3.2939 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8093    1.1431   -4.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8740    0.0872   -4.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2391   -0.6635   -5.7018 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6214   -0.0345   -4.1641 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2018    0.6114   -4.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1562   -0.7122   -3.6109 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8304    1.4690   -2.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1483    1.1027   -2.7481 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932    1.2046   -1.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3349   -0.0505   -1.1952 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0215    0.0119    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5621   -2.0632    0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5547   -2.7984    1.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6905   -2.1588    2.3099 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5914   -4.1695    1.7635 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9131   -2.4168    1.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8280   -2.4062    2.8783 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8675   -1.3344    1.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0651   -0.4318    2.1213 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3780   -0.6116   -0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3991   -1.5523   -1.2007 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6636    2.4046   -0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1446    3.7696   -1.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0914   -5.2450    1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6616   -1.6110    2.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8872   -3.4207   -1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1839   -2.8290   -0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9580   -1.2301   -2.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4797   -0.6511   -0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8979   -2.9416   -1.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5485   -1.5520   -2.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9223    0.3741   -2.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8984    1.1501   -1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5246    1.9432   -1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9841    0.2199   -1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1896    2.1152    2.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8444   -1.1956    1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0792    0.3862   -2.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4967    0.5655   -3.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3516    1.9537   -0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1501    1.0832    0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5633   -2.4529   -0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4547   -4.6955    1.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2599   -3.4262    1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6439   -2.8063    3.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1766    0.4917    1.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241210132D          

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M  END
> <DATABASE_ID>
HMDB0038739

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)C(CCC2(C)C1CCC1(C)C2CC=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O)OC1OC(C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H64O15/c1-37(2)21-10-13-42(7)22(9-8-19-20-18-39(4,36(52)53)15-14-38(20,3)16-17-41(19,42)6)40(21,5)12-11-23(37)54-35-31(27(46)26(45)30(56-35)33(50)51)57-34-28(47)24(43)25(44)29(55-34)32(48)49/h8,20-31,34-35,43-47H,9-18H2,1-7H3,(H,48,49)(H,50,51)(H,52,53)

> <INCHI_KEY>
BCNKILSUUHWRTG-UHFFFAOYSA-N

> <FORMULA>
C42H64O15

> <MOLECULAR_WEIGHT>
808.9486

> <EXACT_MASS>
808.424521378

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
86.62979713614672

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-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>
3.44

> <JCHEM_LOGP>
3.693711218000002

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.5880079011321366

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9656768273467757

> <JCHEM_PKA_STRONGEST_BASIC>
-3.731980846359378

> <JCHEM_POLAR_SURFACE_AREA>
249.96999999999994

> <JCHEM_REFRACTIVITY>
198.18590000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3,4-dihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038739
     RDKit          3D
Licoricesaponin B2
121127  0  0  0  0  0  0  0  0999 V2000
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    1.1446    3.7696   -1.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4277    0.5802    0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9456    1.8265   -5.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417   -0.8959   -3.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8886    0.6804   -4.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0954   -1.3064   -4.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7909    2.5418   -3.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4967    0.5655   -3.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3516    1.9537   -0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1501    1.0832    0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5633   -2.4529   -0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4547   -4.6955    1.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2599   -3.4262    1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6439   -2.8063    3.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8454   -1.7904    0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1766    0.4917    1.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1590    0.1634   -0.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3553   -1.5880   -1.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293    4.1881   -0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188    4.4873   -1.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4700    3.5669   -2.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2651    2.1064   -2.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0877    0.6773   -1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6503    3.4196    1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2350   -3.1199    0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.667  -1.313   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.002  -2.083   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.334  -1.313   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.334   0.224   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.335   0.995   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.003   0.224   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   0.995   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -0.545   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.670   4.845   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.670   3.305   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.335   2.535   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.670   1.765   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   1.765   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.224   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.002   0.995   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.002   2.535   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.334   3.305   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668   2.535   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.003   3.305   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.003   4.845   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.335   5.615   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.326   6.795   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.332   0.995   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.224   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000  -1.313   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.335  -2.083   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.667  -1.313   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.667   0.224   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.002   0.995   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.336   0.224   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.668   0.995   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -4.002  -6.703   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.336  -5.933   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.668  -6.703   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -6.668  -8.243   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.344  -3.263   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.332  -2.083   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.323  -3.263   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.873   8.243   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.347   6.795   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.830   6.528   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -2.667   3.305   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -4.002   2.535   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -5.336   3.305   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -6.668  -2.083   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -5.336  -1.313   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.002  -2.083   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -4.002  -3.623   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -5.336  -4.393   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -6.668  -3.623   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -8.003  -4.393   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -8.003  -5.933   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -9.335  -6.703   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -9.335  -2.083   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -9.335  -3.623   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0     -10.670  -4.393   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       6.422  -0.864   0.000  0.00  0.00           C+0
CONECT    1    2   14   37                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    7   15   57                                             
CONECT    5    6   11                                                       
CONECT    6    5    7                                                       
CONECT    7    4    6    8   18                                             
CONECT    8    7                                                            
CONECT    9   10   21                                                       
CONECT   10    9   11                                                       
CONECT   11    5   10   12   19                                             
CONECT   12   11                                                            
CONECT   13   14                                                            
CONECT   14    1   13   15   23                                             
CONECT   15    4   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18    7   17   19                                                  
CONECT   19   11   18   20                                                  
CONECT   20   19   21                                                       
CONECT   21    9   20   22   40                                             
CONECT   22   21                                                            
CONECT   23   14   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   37                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   47                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   43                                                  
CONECT   30   29   31   46                                                  
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33   32   34   49                                                  
CONECT   34   33   35   52                                                  
CONECT   35   34                                                            
CONECT   36   37                                                            
CONECT   37    1   25   36   38                                             
CONECT   38   37                                                            
CONECT   39   40                                                            
CONECT   40   21   39   41                                                  
CONECT   41   40                                                            
CONECT   42   43                                                            
CONECT   43   29   42   44                                                  
CONECT   44   43                                                            
CONECT   45   46                                                            
CONECT   46   30   45   47                                                  
CONECT   47   27   46   48                                                  
CONECT   48   47   49                                                       
CONECT   49   33   48   50                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   55                                                  
CONECT   52   34   51   53                                                  
CONECT   53   52                                                            
CONECT   54   55                                                            
CONECT   55   51   54   56                                                  
CONECT   56   55                                                            
CONECT   57    4                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  126    0
END

COMPND    HMDB0038739
HETATM    1  C1  UNL     1      -6.151  -4.774   0.274  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.407  -3.278   0.535  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.330  -3.232   1.726  1.00  0.00           C  
HETATM    4  O1  UNL     1      -7.755  -4.281   2.295  1.00  0.00           O  
HETATM    5  O2  UNL     1      -7.774  -2.036   2.277  1.00  0.00           O  
HETATM    6  C4  UNL     1      -7.069  -2.750  -0.690  1.00  0.00           C  
HETATM    7  C5  UNL     1      -6.786  -1.335  -1.045  1.00  0.00           C  
HETATM    8  C6  UNL     1      -5.360  -0.946  -0.783  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.490  -1.920  -1.566  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.076   0.440  -1.231  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.728   0.955  -0.722  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.853   0.949   0.785  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.160   1.665   1.079  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.904  -0.483   1.148  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.942  -1.107   1.728  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.629  -0.477   2.114  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.488   0.849   1.400  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.232   1.585   1.697  1.00  0.00           C  
HETATM   19  C17 UNL     1      -0.145   2.128   3.118  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.896   0.596   1.587  1.00  0.00           C  
HETATM   21  C19 UNL     1       2.177   1.338   1.155  1.00  0.00           C  
HETATM   22  C20 UNL     1       1.951   1.624  -0.304  1.00  0.00           C  
HETATM   23  O3  UNL     1       2.970   2.107  -1.028  1.00  0.00           O  
HETATM   24  C21 UNL     1       3.551   1.393  -2.033  1.00  0.00           C  
HETATM   25  O4  UNL     1       3.333   1.923  -3.294  1.00  0.00           O  
HETATM   26  C22 UNL     1       3.809   1.143  -4.328  1.00  0.00           C  
HETATM   27  C23 UNL     1       2.874   0.087  -4.780  1.00  0.00           C  
HETATM   28  O5  UNL     1       3.239  -0.664  -5.702  1.00  0.00           O  
HETATM   29  O6  UNL     1       1.621  -0.035  -4.164  1.00  0.00           O  
HETATM   30  C24 UNL     1       5.202   0.611  -4.018  1.00  0.00           C  
HETATM   31  O7  UNL     1       5.156  -0.712  -3.611  1.00  0.00           O  
HETATM   32  C25 UNL     1       5.830   1.469  -2.913  1.00  0.00           C  
HETATM   33  O8  UNL     1       7.148   1.103  -2.748  1.00  0.00           O  
HETATM   34  C26 UNL     1       4.993   1.205  -1.671  1.00  0.00           C  
HETATM   35  O9  UNL     1       5.335  -0.051  -1.195  1.00  0.00           O  
HETATM   36  C27 UNL     1       6.022   0.012   0.017  1.00  0.00           C  
HETATM   37  O10 UNL     1       5.311  -0.707   0.955  1.00  0.00           O  
HETATM   38  C28 UNL     1       5.562  -2.063   0.865  1.00  0.00           C  
HETATM   39  C29 UNL     1       4.555  -2.798   1.692  1.00  0.00           C  
HETATM   40  O11 UNL     1       3.691  -2.159   2.310  1.00  0.00           O  
HETATM   41  O12 UNL     1       4.591  -4.170   1.763  1.00  0.00           O  
HETATM   42  C30 UNL     1       6.913  -2.417   1.467  1.00  0.00           C  
HETATM   43  O13 UNL     1       6.828  -2.406   2.878  1.00  0.00           O  
HETATM   44  C31 UNL     1       7.868  -1.334   1.087  1.00  0.00           C  
HETATM   45  O14 UNL     1       8.065  -0.432   2.121  1.00  0.00           O  
HETATM   46  C32 UNL     1       7.378  -0.612  -0.176  1.00  0.00           C  
HETATM   47  O15 UNL     1       7.399  -1.552  -1.201  1.00  0.00           O  
HETATM   48  C33 UNL     1       0.664   2.405  -0.534  1.00  0.00           C  
HETATM   49  C34 UNL     1       1.145   3.770  -1.081  1.00  0.00           C  
HETATM   50  C35 UNL     1      -0.107   1.790  -1.639  1.00  0.00           C  
HETATM   51  C36 UNL     1      -0.077   2.731   0.721  1.00  0.00           C  
HETATM   52  C37 UNL     1      -1.316   3.487   0.497  1.00  0.00           C  
HETATM   53  C38 UNL     1      -2.575   3.053   1.137  1.00  0.00           C  
HETATM   54  C39 UNL     1      -2.759   1.640   1.544  1.00  0.00           C  
HETATM   55  C40 UNL     1      -3.244   1.606   3.011  1.00  0.00           C  
HETATM   56  C41 UNL     1      -5.171  -1.178   0.719  1.00  0.00           C  
HETATM   57  C42 UNL     1      -5.077  -2.680   0.869  1.00  0.00           C  
HETATM   58  H1  UNL     1      -7.039  -5.221  -0.250  1.00  0.00           H  
HETATM   59  H2  UNL     1      -5.217  -4.953  -0.260  1.00  0.00           H  
HETATM   60  H3  UNL     1      -6.091  -5.245   1.274  1.00  0.00           H  
HETATM   61  H4  UNL     1      -8.662  -1.611   2.082  1.00  0.00           H  
HETATM   62  H5  UNL     1      -6.887  -3.421  -1.577  1.00  0.00           H  
HETATM   63  H6  UNL     1      -8.184  -2.829  -0.528  1.00  0.00           H  
HETATM   64  H7  UNL     1      -6.958  -1.230  -2.155  1.00  0.00           H  
HETATM   65  H8  UNL     1      -7.480  -0.651  -0.555  1.00  0.00           H  
HETATM   66  H9  UNL     1      -3.454  -1.932  -1.225  1.00  0.00           H  
HETATM   67  H10 UNL     1      -4.898  -2.942  -1.580  1.00  0.00           H  
HETATM   68  H11 UNL     1      -4.548  -1.552  -2.632  1.00  0.00           H  
HETATM   69  H12 UNL     1      -4.922   0.374  -2.354  1.00  0.00           H  
HETATM   70  H13 UNL     1      -5.898   1.150  -1.064  1.00  0.00           H  
HETATM   71  H14 UNL     1      -3.525   1.943  -1.135  1.00  0.00           H  
HETATM   72  H15 UNL     1      -2.984   0.220  -1.090  1.00  0.00           H  
HETATM   73  H16 UNL     1      -5.190   2.115   2.069  1.00  0.00           H  
HETATM   74  H17 UNL     1      -5.247   2.483   0.299  1.00  0.00           H  
HETATM   75  H18 UNL     1      -6.056   1.069   0.949  1.00  0.00           H  
HETATM   76  H19 UNL     1      -3.022  -2.175   1.985  1.00  0.00           H  
HETATM   77  H20 UNL     1      -0.844  -1.196   1.795  1.00  0.00           H  
HETATM   78  H21 UNL     1      -1.601  -0.431   3.202  1.00  0.00           H  
HETATM   79  H22 UNL     1      -1.428   0.580   0.306  1.00  0.00           H  
HETATM   80  H23 UNL     1       0.875   2.621   3.179  1.00  0.00           H  
HETATM   81  H24 UNL     1      -0.094   1.344   3.871  1.00  0.00           H  
HETATM   82  H25 UNL     1      -0.830   2.963   3.308  1.00  0.00           H  
HETATM   83  H26 UNL     1       1.072   0.063   2.541  1.00  0.00           H  
HETATM   84  H27 UNL     1       0.727  -0.180   0.813  1.00  0.00           H  
HETATM   85  H28 UNL     1       2.960   0.588   1.257  1.00  0.00           H  
HETATM   86  H29 UNL     1       2.264   2.214   1.781  1.00  0.00           H  
HETATM   87  H30 UNL     1       1.735   0.590  -0.727  1.00  0.00           H  
HETATM   88  H31 UNL     1       3.079   0.386  -2.076  1.00  0.00           H  
HETATM   89  H32 UNL     1       3.946   1.826  -5.197  1.00  0.00           H  
HETATM   90  H33 UNL     1       1.442  -0.896  -3.655  1.00  0.00           H  
HETATM   91  H34 UNL     1       5.889   0.680  -4.884  1.00  0.00           H  
HETATM   92  H35 UNL     1       5.095  -1.306  -4.396  1.00  0.00           H  
HETATM   93  H36 UNL     1       5.791   2.542  -3.187  1.00  0.00           H  
HETATM   94  H37 UNL     1       7.497   0.565  -3.497  1.00  0.00           H  
HETATM   95  H38 UNL     1       5.352   1.954  -0.923  1.00  0.00           H  
HETATM   96  H39 UNL     1       6.150   1.083   0.333  1.00  0.00           H  
HETATM   97  H40 UNL     1       5.563  -2.453  -0.178  1.00  0.00           H  
HETATM   98  H41 UNL     1       5.455  -4.696   1.900  1.00  0.00           H  
HETATM   99  H42 UNL     1       7.260  -3.426   1.188  1.00  0.00           H  
HETATM  100  H43 UNL     1       7.644  -2.806   3.262  1.00  0.00           H  
HETATM  101  H44 UNL     1       8.845  -1.790   0.868  1.00  0.00           H  
HETATM  102  H45 UNL     1       8.177   0.492   1.772  1.00  0.00           H  
HETATM  103  H46 UNL     1       8.159   0.163  -0.397  1.00  0.00           H  
HETATM  104  H47 UNL     1       8.355  -1.588  -1.529  1.00  0.00           H  
HETATM  105  H48 UNL     1       1.929   4.188  -0.427  1.00  0.00           H  
HETATM  106  H49 UNL     1       0.319   4.487  -1.132  1.00  0.00           H  
HETATM  107  H50 UNL     1       1.470   3.567  -2.121  1.00  0.00           H  
HETATM  108  H51 UNL     1       0.265   2.106  -2.661  1.00  0.00           H  
HETATM  109  H52 UNL     1      -1.174   1.909  -1.667  1.00  0.00           H  
HETATM  110  H53 UNL     1       0.088   0.677  -1.614  1.00  0.00           H  
HETATM  111  H54 UNL     1       0.650   3.420   1.266  1.00  0.00           H  
HETATM  112  H55 UNL     1      -1.174   4.585   0.763  1.00  0.00           H  
HETATM  113  H56 UNL     1      -1.520   3.560  -0.599  1.00  0.00           H  
HETATM  114  H57 UNL     1      -3.474   3.333   0.502  1.00  0.00           H  
HETATM  115  H58 UNL     1      -2.753   3.691   2.052  1.00  0.00           H  
HETATM  116  H59 UNL     1      -3.687   2.599   3.278  1.00  0.00           H  
HETATM  117  H60 UNL     1      -2.457   1.301   3.708  1.00  0.00           H  
HETATM  118  H61 UNL     1      -4.061   0.873   3.162  1.00  0.00           H  
HETATM  119  H62 UNL     1      -6.008  -0.854   1.314  1.00  0.00           H  
HETATM  120  H63 UNL     1      -4.922  -2.878   1.966  1.00  0.00           H  
HETATM  121  H64 UNL     1      -4.235  -3.120   0.339  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3    6   57
CONECT    3    4    4    5
CONECT    5   61
CONECT    6    7   62   63
CONECT    7    8   64   65
CONECT    8    9   10   56
CONECT    9   66   67   68
CONECT   10   11   69   70
CONECT   11   12   71   72
CONECT   12   13   14   54
CONECT   13   73   74   75
CONECT   14   15   15   56
CONECT   15   16   76
CONECT   16   17   77   78
CONECT   17   18   54   79
CONECT   18   19   20   51
CONECT   19   80   81   82
CONECT   20   21   83   84
CONECT   21   22   85   86
CONECT   22   23   48   87
CONECT   23   24
CONECT   24   25   34   88
CONECT   25   26
CONECT   26   27   30   89
CONECT   27   28   28   29
CONECT   29   90
CONECT   30   31   32   91
CONECT   31   92
CONECT   32   33   34   93
CONECT   33   94
CONECT   34   35   95
CONECT   35   36
CONECT   36   37   46   96
CONECT   37   38
CONECT   38   39   42   97
CONECT   39   40   40   41
CONECT   41   98
CONECT   42   43   44   99
CONECT   43  100
CONECT   44   45   46  101
CONECT   45  102
CONECT   46   47  103
CONECT   47  104
CONECT   48   49   50   51
CONECT   49  105  106  107
CONECT   50  108  109  110
CONECT   51   52  111
CONECT   52   53  112  113
CONECT   53   54  114  115
CONECT   54   55
CONECT   55  116  117  118
CONECT   56   57  119
CONECT   57  120  121
END

HMDB0038739
     RDKit          3D
Licoricesaponin B2
121127  0  0  0  0  0  0  0  0999 V2000
   -6.1511   -4.7739    0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4072   -3.2783    0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3299   -3.2319    1.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7546   -4.2811    2.2953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7738   -2.0361    2.2773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0691   -2.7503   -0.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7864   -1.3347   -1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3600   -0.9460   -0.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4897   -1.9197   -1.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0758    0.4399   -1.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7278    0.9550   -0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8531    0.9490    0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1597    1.6653    1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9045   -0.4825    1.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9419   -1.1068    1.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6291   -0.4766    2.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884    0.8489    1.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2317    1.5853    1.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1452    2.1283    3.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8964    0.5962    1.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1772    1.3381    1.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507    1.6238   -0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9701    2.1072   -1.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5511    1.3928   -2.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3332    1.9227   -3.2939 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8093    1.1431   -4.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8740    0.0872   -4.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2391   -0.6635   -5.7018 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6214   -0.0345   -4.1641 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2018    0.6114   -4.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1562   -0.7122   -3.6109 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8304    1.4690   -2.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1483    1.1027   -2.7481 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932    1.2046   -1.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3349   -0.0505   -1.1952 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0215    0.0119    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3113   -0.7066    0.9552 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621   -2.0632    0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5547   -2.7984    1.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6905   -2.1588    2.3099 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5914   -4.1695    1.7635 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9131   -2.4168    1.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8280   -2.4062    2.8783 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8675   -1.3344    1.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0651   -0.4318    2.1213 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3780   -0.6116   -0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3991   -1.5523   -1.2007 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6636    2.4046   -0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1446    3.7696   -1.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1069    1.7902   -1.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0773    2.7313    0.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3161    3.4867    0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5754    3.0527    1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7594    1.6401    1.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2442    1.6055    3.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1706   -1.1775    0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0773   -2.6803    0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0391   -5.2210   -0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2171   -4.9529   -0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0914   -5.2450    1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6616   -1.6110    2.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8872   -3.4207   -1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1839   -2.8290   -0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9580   -1.2301   -2.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4797   -0.6511   -0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4535   -1.9321   -1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8979   -2.9416   -1.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5485   -1.5520   -2.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9223    0.3741   -2.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8984    1.1501   -1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5246    1.9432   -1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9841    0.2199   -1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1896    2.1152    2.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2466    2.4829    0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0563    1.0689    0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0223   -2.1747    1.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444   -1.1956    1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6010   -0.4312    3.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277    0.5802    0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8753    2.6211    3.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0941    1.3438    3.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8299    2.9630    3.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    0.0633    2.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268   -0.1804    0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9597    0.5877    1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2644    2.2136    1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7353    0.5898   -0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0792    0.3862   -2.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9456    1.8265   -5.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417   -0.8959   -3.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8886    0.6804   -4.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0954   -1.3064   -4.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7909    2.5418   -3.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4967    0.5655   -3.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3516    1.9537   -0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1501    1.0832    0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5633   -2.4529   -0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4547   -4.6955    1.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2599   -3.4262    1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6439   -2.8063    3.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8454   -1.7904    0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1766    0.4917    1.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1590    0.1634   -0.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3553   -1.5880   -1.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293    4.1881   -0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188    4.4873   -1.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4700    3.5669   -2.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2651    2.1064   -2.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1741    1.9091   -1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0877    0.6773   -1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6503    3.4196    1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1738    4.5850    0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5203    3.5596   -0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4742    3.3330    0.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7533    3.6913    2.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6866    2.5989    3.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4566    1.3011    3.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0611    0.8725    3.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0083   -0.8535    1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9218   -2.8781    1.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2350   -3.1199    0.3390 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
Deoxoglycyrrhizin	HMDB
6-({6-carboxy-2-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-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	Generator

Chemical Formula

C₄₂H₆₄O₁₅

Average Molecular Weight

808.9486

Monoisotopic Molecular Weight

808.424521378

IUPAC Name

5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-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-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3,4-dihydroxyoxane-2-carboxylic acid

CAS Registry Number

118536-86-0

SMILES

CC1(C)C(CCC2(C)C1CCC1(C)C2CC=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O)OC1OC(C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C42H64O15/c1-37(2)21-10-13-42(7)22(9-8-19-20-18-39(4,36(52)53)15-14-38(20,3)16-17-41(19,42)6)40(21,5)12-11-23(37)54-35-31(27(46)26(45)30(56-35)33(50)51)57-34-28(47)24(43)25(44)29(55-34)32(48)49/h8,20-31,34-35,43-47H,9-18H2,1-7H3,(H,48,49)(H,50,51)(H,52,53)

InChI Key

BCNKILSUUHWRTG-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
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Disaccharide
Glycosyl compound
O-glycosyl compound
Tricarboxylic acid or derivatives
Beta-hydroxy acid
Pyran
Oxane
Hydroxy acid
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Organooxygen compound
Organic oxygen compound
Organic oxide
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

Cytoplasm (HMDB: HMDB0038739)
Cell membrane (HMDB: HMDB0038739)

Cellular substructure

Extracellular (HMDB: HMDB0038739)
Membrane (HMDB: HMDB0038739)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038739)

Source

Endogenous

Endogenous (HMDB: HMDB0038739)

Plant

Plant (HMDB: HMDB0038739)

Animal

Animal (HMDB: HMDB0038739)

Exogenous

Food

Food (HMDB: HMDB0038739)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0038739)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0038739)

Cellular process

Cell signaling (HMDB: HMDB0038739)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0038739)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0038739)

Nutrient

Nutrient (HMDB: HMDB0038739)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038739)

Emulsifier (HMDB: HMDB0038739)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	209 - 210 °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	0.039 g/L	ALOGPS
logP	3.44	ALOGPS
logP	3.69	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	2.97	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	249.97 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	198.19 m³·mol⁻¹	ChemAxon
Polarizability	86.63 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]-	291.388	30932474
DeepCCS	[M+Na]+	265.623	30932474
AllCCS	[M+H]+	279.0	32859911
AllCCS	[M+H-H2O]+	278.9	32859911
AllCCS	[M+NH4]+	279.1	32859911
AllCCS	[M+Na]+	279.1	32859911
AllCCS	[M-H]-	238.8	32859911
AllCCS	[M+Na-2H]-	244.2	32859911
AllCCS	[M+HCOO]-	250.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Licoricesaponin B2	CC1(C)C(CCC2(C)C1CCC1(C)C2CC=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O)OC1OC(C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O	4056.6	Standard polar	33892256
Licoricesaponin B2	CC1(C)C(CCC2(C)C1CCC1(C)C2CC=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O)OC1OC(C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O	5315.0	Standard non polar	33892256
Licoricesaponin B2	CC1(C)C(CCC2(C)C1CCC1(C)C2CC=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O)OC1OC(C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O	6285.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Licoricesaponin B2 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licoricesaponin B2 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licoricesaponin B2 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licoricesaponin B2 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licoricesaponin B2 GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licoricesaponin B2 GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licoricesaponin B2 GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licoricesaponin B2 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Licoricesaponin B2 6V, Negative-QTOF	splash10-0a4i-0100000090-53c6e73a1fea17600507	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Licoricesaponin B2 6V, Positive-QTOF	splash10-000i-0110911010-38b98d11024ffee3343d	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoricesaponin B2 10V, Positive-QTOF	splash10-0a4u-0100915510-0a91715fdad370750366	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoricesaponin B2 20V, Positive-QTOF	splash10-0a4r-0100912100-4e6d170a54a41f3d873c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoricesaponin B2 40V, Positive-QTOF	splash10-0a6r-0403910100-08bf92b0c5c6e5aa6d9d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoricesaponin B2 10V, Negative-QTOF	splash10-0bt9-1500918840-974ca109715119f276ec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoricesaponin B2 20V, Negative-QTOF	splash10-0a4i-1700933400-2f1516ca0f7e02fab922	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoricesaponin B2 40V, Negative-QTOF	splash10-0a4j-3700910000-d87f543cbaf1655f109a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoricesaponin B2 10V, Positive-QTOF	splash10-0a4i-0002200490-f31b6a843ca2a68e1d04	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoricesaponin B2 20V, Positive-QTOF	splash10-054o-0804014930-f49fb2f4161cd1647fca	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoricesaponin B2 40V, Positive-QTOF	splash10-05fr-2920103200-e0fcce89a6215c399b88	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoricesaponin B2 10V, Negative-QTOF	splash10-0a4r-0000001790-07fb62fca1802dc1cf07	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoricesaponin B2 20V, Negative-QTOF	splash10-0a4i-8700007970-466cea6261b7aff82d9e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoricesaponin B2 40V, Negative-QTOF	splash10-0abi-9200007400-f57f98d026f74d6c7a12	2021-09-24	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

FDB018150

KNApSAcK ID

C00051262

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

13457498

PDB ID

Not Available

ChEBI ID

176323

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 B2 (HMDB0038739)

MOL for HMDB0038739 (Licoricesaponin B2)

3D MOL for HMDB0038739 (Licoricesaponin B2)

3D SDF for HMDB0038739 (Licoricesaponin B2)

3D-SDF for HMDB0038739 (Licoricesaponin B2)

PDB for HMDB0038739 (Licoricesaponin B2)

3D PDB for HMDB0038739 (Licoricesaponin B2)

SMILES for HMDB0038739 (Licoricesaponin B2)

INCHI for HMDB0038739 (Licoricesaponin B2)

Structure for HMDB0038739 (Licoricesaponin B2)

3D Structure for HMDB0038739 (Licoricesaponin B2)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra