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Showing metabocard for Licoricesaponin F3 (HMDB0039490)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:58:18 UTC
Update Date2022-03-07 02:56:13 UTC
HMDB IDHMDB0039490
Secondary Accession Numbers
  • HMDB39490
Metabolite Identification
Common NameLicoricesaponin F3
DescriptionLicoricesaponin F3 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 F3.
Structure
Data?1563863385
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039490 (Licoricesaponin F3)


  Mrv0541 09121200582D          

 67 75  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0039490 (Licoricesaponin F3)

HMDB0039490
     RDKit          3D
Licoricesaponin F3
139147  0  0  0  0  0  0  0  0999 V2000
   -5.4620    5.1001   -1.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3403    3.8218   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6841    2.7171   -1.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3009    1.5297   -0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7239    0.4774   -1.4326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7467   -0.3957   -1.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0039490 (Licoricesaponin F3)


  Mrv0541 09121200582D          

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M  END
> <DATABASE_ID>
HMDB0039490

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(O)C(O)C(OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC6(C)CC(OC6=O)C5(C)CCC43C)C2(C)C)C(O)=O)C(O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C48H72O19/c1-19-26(49)27(50)32(55)39(61-19)66-36-31(54)29(52)34(38(58)59)65-41(36)67-35-30(53)28(51)33(37(56)57)64-40(35)62-24-12-13-46(6)22(43(24,2)3)11-14-48(8)23(46)10-9-20-21-17-44(4)18-25(63-42(44)60)45(21,5)15-16-47(20,48)7/h9,19,21-36,39-41,49-55H,10-18H2,1-8H3,(H,56,57)(H,58,59)

> <INCHI_KEY>
NUXMXYUOCFBORQ-UHFFFAOYSA-N

> <FORMULA>
C48H72O19

> <MOLECULAR_WEIGHT>
953.0739

> <EXACT_MASS>
952.466780122

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
100.22112985387322

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[6-carboxy-2-({2,5,6,10,10,14,21-heptamethyl-22-oxo-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-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
2.4034455966666677

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5675344920380203

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9205098880521607

> <JCHEM_PKA_STRONGEST_BASIC>
-3.693393446375371

> <JCHEM_POLAR_SURFACE_AREA>
297.89

> <JCHEM_REFRACTIVITY>
227.07880000000011

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[6-carboxy-2-({2,5,6,10,10,14,21-heptamethyl-22-oxo-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-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0039490 (Licoricesaponin F3)

HMDB0039490
     RDKit          3D
Licoricesaponin F3
139147  0  0  0  0  0  0  0  0999 V2000
   -5.4620    5.1001   -1.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3403    3.8218   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6841    2.7171   -1.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3009    1.5297   -0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7239    0.4774   -1.4326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7467   -0.3957   -1.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8983   -1.7825   -1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6969   -2.2508   -0.7382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8426   -2.5500    0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9004   -1.8432    1.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5618   -0.6402    0.9591 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5887   -0.2661   -0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405    0.9100   -0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8259    2.1225   -1.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790    1.0898    1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4057    0.4672    2.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7462   -0.1071    1.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4657    0.7917    0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5295    2.2486    1.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7096    0.7889   -0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4466    1.7012   -1.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8984    1.2685   -1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5580    0.6682   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9848    0.2999   -0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9876    1.3458   -0.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    0.6404   -1.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1553    1.5982   -2.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7224   -0.4622   -0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5691   -1.4525   -0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1816   -1.4353   -2.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5917   -0.2475   -2.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5311    0.0331   -3.8648 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4566   -0.8619    0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1710   -0.6065    1.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2895   -1.7540    0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0576   -1.2007    0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777    0.3006    0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5330    0.8995    2.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7724    0.8224    1.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6678    1.9536    0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0365    0.7364    2.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5340   -1.8160    2.7401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6017   -3.0868    3.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3358   -3.6087    3.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3008   -2.9207    3.7923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3102   -4.8796    4.3445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2348   -4.1194    2.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8800   -5.3845    2.8188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6923   -4.0297    0.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4210   -4.8575    0.1087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2896   -2.6566   -2.3242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3166   -2.1472   -3.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0394   -3.2393   -3.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0192   -2.9759   -4.5223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6770   -4.5640   -3.6239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6644   -1.1879   -4.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6227   -0.4151   -4.7342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6063   -0.3569   -3.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7336    0.9450   -3.8578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9889    1.5228    0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6419    0.3016    0.8951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0253    2.6463    0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9806    2.5574   -0.2000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2556    3.9389    0.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5714    4.1814    1.8780 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0039490 (Licoricesaponin F3)

HEADER    PROTEIN                                 12-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-12         0                                  
HETATM    1  C   UNK     0       1.379  -2.296   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.721  -0.688   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.345   0.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.148  -0.344   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.230   1.033   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.037   1.722   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.889   2.640   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0     -10.104   3.444   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0     -10.448   0.343   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0     -11.482  -0.574   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.148  -4.133   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -2.985   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.263  -1.951   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.641  -2.640   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.018  -1.837   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.904  -0.229   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.281   0.574   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.544  -0.229   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.037   0.229   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.071   1.263   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.230  -4.478   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.493  -5.396   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.870  -4.478   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.133  -5.396   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.004  -5.396   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.692  -6.659   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.300  -6.659   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.989  -5.396   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      11.482  -5.396   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.689   4.019   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.115   5.281   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.689   6.659   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.115   7.922   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.689   9.300   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.477  -2.985   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.870  -2.985   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.673  -1.378   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.722   1.836   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.525   0.343   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.870   1.836   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.018   2.755   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.397   2.181   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.167   3.674   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       9.185  -9.300   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       9.989  -7.922   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      11.482  -7.922   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       9.989  -2.755   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       9.300  -4.019   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.692  -4.019   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       7.004  -2.755   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       7.004   0.459   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       8.267   1.263   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       8.267   2.755   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       7.004   3.444   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       7.004   5.051   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      10.907   2.755   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       9.644   3.444   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       9.644   5.051   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       4.363   3.444   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       5.626   2.755   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       5.626   1.263   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       4.363   0.459   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       1.608   5.396   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       2.296   6.659   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       1.493   7.922   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       2.296   9.300   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      -2.181   6.659   0.000  0.00  0.00           O+0
CONECT    1    2   12   36                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   13   39                                             
CONECT    5    4                                                            
CONECT    6    7   19                                                       
CONECT    7    6    8   42                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   19                                                  
CONECT   10    9                                                            
CONECT   11   12                                                            
CONECT   12    1   11   13   21                                             
CONECT   13    4   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   39                                                  
CONECT   17   16   18   42                                                  
CONECT   18   17   19                                                       
CONECT   19    6    9   18   20                                             
CONECT   20   19                                                            
CONECT   21   12   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   36                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   49                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   45                                                  
CONECT   28   27   29   48                                                  
CONECT   29   28                                                            
CONECT   30   31                                                            
CONECT   31   30   32   63                                                  
CONECT   32   31   33   67                                                  
CONECT   33   32   34   65                                                  
CONECT   34   33                                                            
CONECT   35   36                                                            
CONECT   36    1   23   35   37                                             
CONECT   37   36                                                            
CONECT   38   39                                                            
CONECT   39    4   16   38   40                                             
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42    7   17   41   43                                             
CONECT   43   42                                                            
CONECT   44   45                                                            
CONECT   45   27   44   46                                                  
CONECT   46   45                                                            
CONECT   47   48                                                            
CONECT   48   28   47   49                                                  
CONECT   49   25   48   50                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   61                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   57                                                  
CONECT   54   53   55   60                                                  
CONECT   55   54                                                            
CONECT   56   57                                                            
CONECT   57   53   56   58                                                  
CONECT   58   57                                                            
CONECT   59   60                                                            
CONECT   60   54   59   61                                                  
CONECT   61   51   60   62                                                  
CONECT   62   61   63                                                       
CONECT   63   31   62   64                                                  
CONECT   64   63   65                                                       
CONECT   65   33   64   66                                                  
CONECT   66   65                                                            
CONECT   67   32                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  150    0
END
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3D PDB for HMDB0039490 (Licoricesaponin F3)

COMPND    HMDB0039490
HETATM    1  C1  UNL     1      -5.462   5.100  -1.296  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.340   3.822  -0.499  1.00  0.00           C  
HETATM    3  O1  UNL     1      -5.684   2.717  -1.302  1.00  0.00           O  
HETATM    4  C3  UNL     1      -5.301   1.530  -0.667  1.00  0.00           C  
HETATM    5  O2  UNL     1      -5.724   0.477  -1.433  1.00  0.00           O  
HETATM    6  C4  UNL     1      -4.747  -0.396  -1.885  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.898  -1.783  -1.327  1.00  0.00           C  
HETATM    8  O3  UNL     1      -3.697  -2.251  -0.738  1.00  0.00           O  
HETATM    9  C6  UNL     1      -3.843  -2.550   0.579  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.900  -1.843   1.525  1.00  0.00           C  
HETATM   11  O4  UNL     1      -2.562  -0.640   0.959  1.00  0.00           O  
HETATM   12  C8  UNL     1      -1.249  -0.455   0.685  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.854  -0.457  -0.776  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.589  -0.266  -0.981  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.240   0.910  -0.265  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.826   2.123  -1.093  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.679   1.090   1.109  1.00  0.00           C  
HETATM   18  C14 UNL     1       1.406   0.467   2.240  1.00  0.00           C  
HETATM   19  C15 UNL     1       2.746  -0.107   1.899  1.00  0.00           C  
HETATM   20  C16 UNL     1       3.466   0.792   0.948  1.00  0.00           C  
HETATM   21  C17 UNL     1       3.530   2.249   1.441  1.00  0.00           C  
HETATM   22  C18 UNL     1       2.710   0.789  -0.349  1.00  0.00           C  
HETATM   23  C19 UNL     1       3.447   1.701  -1.275  1.00  0.00           C  
HETATM   24  C20 UNL     1       4.898   1.269  -1.323  1.00  0.00           C  
HETATM   25  C21 UNL     1       5.558   0.668  -0.386  1.00  0.00           C  
HETATM   26  C22 UNL     1       6.985   0.300  -0.594  1.00  0.00           C  
HETATM   27  C23 UNL     1       7.988   1.346  -0.815  1.00  0.00           C  
HETATM   28  C24 UNL     1       9.125   0.640  -1.593  1.00  0.00           C  
HETATM   29  C25 UNL     1      10.155   1.598  -2.069  1.00  0.00           C  
HETATM   30  C26 UNL     1       9.722  -0.462  -0.715  1.00  0.00           C  
HETATM   31  C27 UNL     1       8.569  -1.453  -0.679  1.00  0.00           C  
HETATM   32  O5  UNL     1       8.182  -1.435  -2.035  1.00  0.00           O  
HETATM   33  C28 UNL     1       8.592  -0.248  -2.656  1.00  0.00           C  
HETATM   34  O6  UNL     1       8.531   0.033  -3.865  1.00  0.00           O  
HETATM   35  C29 UNL     1       7.457  -0.862   0.215  1.00  0.00           C  
HETATM   36  C30 UNL     1       8.171  -0.607   1.499  1.00  0.00           C  
HETATM   37  C31 UNL     1       6.290  -1.754   0.367  1.00  0.00           C  
HETATM   38  C32 UNL     1       5.058  -1.201   0.992  1.00  0.00           C  
HETATM   39  C33 UNL     1       4.878   0.301   0.888  1.00  0.00           C  
HETATM   40  C34 UNL     1       5.533   0.900   2.125  1.00  0.00           C  
HETATM   41  C35 UNL     1      -0.772   0.822   1.306  1.00  0.00           C  
HETATM   42  C36 UNL     1      -1.668   1.954   0.834  1.00  0.00           C  
HETATM   43  C37 UNL     1      -1.036   0.736   2.804  1.00  0.00           C  
HETATM   44  O7  UNL     1      -3.534  -1.816   2.740  1.00  0.00           O  
HETATM   45  C38 UNL     1      -3.602  -3.087   3.256  1.00  0.00           C  
HETATM   46  C39 UNL     1      -2.336  -3.609   3.807  1.00  0.00           C  
HETATM   47  O8  UNL     1      -1.301  -2.921   3.792  1.00  0.00           O  
HETATM   48  O9  UNL     1      -2.310  -4.880   4.345  1.00  0.00           O  
HETATM   49  C40 UNL     1      -4.235  -4.119   2.355  1.00  0.00           C  
HETATM   50  O10 UNL     1      -3.880  -5.384   2.819  1.00  0.00           O  
HETATM   51  C41 UNL     1      -3.692  -4.030   0.925  1.00  0.00           C  
HETATM   52  O11 UNL     1      -4.421  -4.857   0.109  1.00  0.00           O  
HETATM   53  O12 UNL     1      -5.290  -2.657  -2.324  1.00  0.00           O  
HETATM   54  C42 UNL     1      -6.317  -2.147  -3.080  1.00  0.00           C  
HETATM   55  C43 UNL     1      -7.039  -3.239  -3.771  1.00  0.00           C  
HETATM   56  O13 UNL     1      -8.019  -2.976  -4.522  1.00  0.00           O  
HETATM   57  O14 UNL     1      -6.677  -4.564  -3.624  1.00  0.00           O  
HETATM   58  C44 UNL     1      -5.664  -1.188  -4.081  1.00  0.00           C  
HETATM   59  O15 UNL     1      -6.623  -0.415  -4.734  1.00  0.00           O  
HETATM   60  C45 UNL     1      -4.606  -0.357  -3.395  1.00  0.00           C  
HETATM   61  O16 UNL     1      -4.734   0.945  -3.858  1.00  0.00           O  
HETATM   62  C46 UNL     1      -5.989   1.523   0.681  1.00  0.00           C  
HETATM   63  O17 UNL     1      -6.642   0.302   0.895  1.00  0.00           O  
HETATM   64  C47 UNL     1      -7.025   2.646   0.786  1.00  0.00           C  
HETATM   65  O18 UNL     1      -7.981   2.557  -0.200  1.00  0.00           O  
HETATM   66  C48 UNL     1      -6.256   3.939   0.693  1.00  0.00           C  
HETATM   67  O19 UNL     1      -5.571   4.181   1.878  1.00  0.00           O  
HETATM   68  H1  UNL     1      -6.260   5.777  -0.891  1.00  0.00           H  
HETATM   69  H2  UNL     1      -4.533   5.707  -1.290  1.00  0.00           H  
HETATM   70  H3  UNL     1      -5.776   4.899  -2.349  1.00  0.00           H  
HETATM   71  H4  UNL     1      -4.293   3.713  -0.117  1.00  0.00           H  
HETATM   72  H5  UNL     1      -4.223   1.581  -0.496  1.00  0.00           H  
HETATM   73  H6  UNL     1      -3.789  -0.003  -1.488  1.00  0.00           H  
HETATM   74  H7  UNL     1      -5.652  -1.829  -0.514  1.00  0.00           H  
HETATM   75  H8  UNL     1      -4.908  -2.319   0.898  1.00  0.00           H  
HETATM   76  H9  UNL     1      -1.948  -2.443   1.566  1.00  0.00           H  
HETATM   77  H10 UNL     1      -0.708  -1.360   1.098  1.00  0.00           H  
HETATM   78  H11 UNL     1      -1.136  -1.449  -1.230  1.00  0.00           H  
HETATM   79  H12 UNL     1      -1.410   0.297  -1.352  1.00  0.00           H  
HETATM   80  H13 UNL     1       0.819  -0.278  -2.057  1.00  0.00           H  
HETATM   81  H14 UNL     1       1.105  -1.181  -0.565  1.00  0.00           H  
HETATM   82  H15 UNL     1       0.416   2.926  -0.444  1.00  0.00           H  
HETATM   83  H16 UNL     1       1.593   2.483  -1.787  1.00  0.00           H  
HETATM   84  H17 UNL     1      -0.036   1.882  -1.788  1.00  0.00           H  
HETATM   85  H18 UNL     1       0.752   2.221   1.297  1.00  0.00           H  
HETATM   86  H19 UNL     1       0.862  -0.386   2.735  1.00  0.00           H  
HETATM   87  H20 UNL     1       1.608   1.180   3.097  1.00  0.00           H  
HETATM   88  H21 UNL     1       3.352  -0.248   2.806  1.00  0.00           H  
HETATM   89  H22 UNL     1       2.532  -1.067   1.384  1.00  0.00           H  
HETATM   90  H23 UNL     1       4.543   2.694   1.277  1.00  0.00           H  
HETATM   91  H24 UNL     1       2.890   2.920   0.784  1.00  0.00           H  
HETATM   92  H25 UNL     1       3.107   2.391   2.435  1.00  0.00           H  
HETATM   93  H26 UNL     1       2.924  -0.255  -0.772  1.00  0.00           H  
HETATM   94  H27 UNL     1       3.106   1.435  -2.331  1.00  0.00           H  
HETATM   95  H28 UNL     1       3.447   2.753  -1.096  1.00  0.00           H  
HETATM   96  H29 UNL     1       5.423   1.502  -2.251  1.00  0.00           H  
HETATM   97  H30 UNL     1       6.901  -0.187  -1.659  1.00  0.00           H  
HETATM   98  H31 UNL     1       8.462   1.753   0.107  1.00  0.00           H  
HETATM   99  H32 UNL     1       7.634   2.131  -1.487  1.00  0.00           H  
HETATM  100  H33 UNL     1      10.280   1.641  -3.156  1.00  0.00           H  
HETATM  101  H34 UNL     1       9.900   2.629  -1.712  1.00  0.00           H  
HETATM  102  H35 UNL     1      11.164   1.378  -1.617  1.00  0.00           H  
HETATM  103  H36 UNL     1       9.990   0.012   0.208  1.00  0.00           H  
HETATM  104  H37 UNL     1      10.533  -0.936  -1.276  1.00  0.00           H  
HETATM  105  H38 UNL     1       8.886  -2.432  -0.323  1.00  0.00           H  
HETATM  106  H39 UNL     1       9.173  -1.143   1.585  1.00  0.00           H  
HETATM  107  H40 UNL     1       7.614  -1.190   2.298  1.00  0.00           H  
HETATM  108  H41 UNL     1       8.385   0.421   1.753  1.00  0.00           H  
HETATM  109  H42 UNL     1       6.612  -2.643   0.977  1.00  0.00           H  
HETATM  110  H43 UNL     1       6.071  -2.198  -0.649  1.00  0.00           H  
HETATM  111  H44 UNL     1       4.990  -1.463   2.060  1.00  0.00           H  
HETATM  112  H45 UNL     1       4.199  -1.671   0.477  1.00  0.00           H  
HETATM  113  H46 UNL     1       4.823   1.489   2.773  1.00  0.00           H  
HETATM  114  H47 UNL     1       6.346   1.589   1.913  1.00  0.00           H  
HETATM  115  H48 UNL     1       5.792   0.080   2.868  1.00  0.00           H  
HETATM  116  H49 UNL     1      -2.663   1.777   1.314  1.00  0.00           H  
HETATM  117  H50 UNL     1      -1.342   2.944   1.201  1.00  0.00           H  
HETATM  118  H51 UNL     1      -1.868   1.917  -0.251  1.00  0.00           H  
HETATM  119  H52 UNL     1      -2.071   1.144   3.048  1.00  0.00           H  
HETATM  120  H53 UNL     1      -0.371   1.393   3.394  1.00  0.00           H  
HETATM  121  H54 UNL     1      -1.094  -0.303   3.173  1.00  0.00           H  
HETATM  122  H55 UNL     1      -4.302  -3.010   4.146  1.00  0.00           H  
HETATM  123  H56 UNL     1      -1.663  -5.599   4.045  1.00  0.00           H  
HETATM  124  H57 UNL     1      -5.319  -4.068   2.289  1.00  0.00           H  
HETATM  125  H58 UNL     1      -4.672  -5.992   2.873  1.00  0.00           H  
HETATM  126  H59 UNL     1      -2.603  -4.237   0.931  1.00  0.00           H  
HETATM  127  H60 UNL     1      -3.931  -5.667  -0.187  1.00  0.00           H  
HETATM  128  H61 UNL     1      -6.989  -1.575  -2.393  1.00  0.00           H  
HETATM  129  H62 UNL     1      -7.272  -5.248  -3.146  1.00  0.00           H  
HETATM  130  H63 UNL     1      -5.206  -1.835  -4.854  1.00  0.00           H  
HETATM  131  H64 UNL     1      -7.420  -0.330  -4.186  1.00  0.00           H  
HETATM  132  H65 UNL     1      -3.617  -0.727  -3.729  1.00  0.00           H  
HETATM  133  H66 UNL     1      -3.927   1.494  -3.695  1.00  0.00           H  
HETATM  134  H67 UNL     1      -5.255   1.738   1.481  1.00  0.00           H  
HETATM  135  H68 UNL     1      -7.440   0.314   0.278  1.00  0.00           H  
HETATM  136  H69 UNL     1      -7.471   2.607   1.800  1.00  0.00           H  
HETATM  137  H70 UNL     1      -8.877   2.475   0.254  1.00  0.00           H  
HETATM  138  H71 UNL     1      -6.987   4.764   0.567  1.00  0.00           H  
HETATM  139  H72 UNL     1      -6.048   3.810   2.659  1.00  0.00           H  
CONECT    1    2   68   69   70
CONECT    2    3   66   71
CONECT    3    4
CONECT    4    5   62   72
CONECT    5    6
CONECT    6    7   60   73
CONECT    7    8   53   74
CONECT    8    9
CONECT    9   10   51   75
CONECT   10   11   44   76
CONECT   11   12
CONECT   12   13   41   77
CONECT   13   14   78   79
CONECT   14   15   80   81
CONECT   15   16   17   22
CONECT   16   82   83   84
CONECT   17   18   41   85
CONECT   18   19   86   87
CONECT   19   20   88   89
CONECT   20   21   22   39
CONECT   21   90   91   92
CONECT   22   23   93
CONECT   23   24   94   95
CONECT   24   25   25   96
CONECT   25   26   39
CONECT   26   27   35   97
CONECT   27   28   98   99
CONECT   28   29   30   33
CONECT   29  100  101  102
CONECT   30   31  103  104
CONECT   31   32   35  105
CONECT   32   33
CONECT   33   34   34
CONECT   35   36   37
CONECT   36  106  107  108
CONECT   37   38  109  110
CONECT   38   39  111  112
CONECT   39   40
CONECT   40  113  114  115
CONECT   41   42   43
CONECT   42  116  117  118
CONECT   43  119  120  121
CONECT   44   45
CONECT   45   46   49  122
CONECT   46   47   47   48
CONECT   48  123
CONECT   49   50   51  124
CONECT   50  125
CONECT   51   52  126
CONECT   52  127
CONECT   53   54
CONECT   54   55   58  128
CONECT   55   56   56   57
CONECT   57  129
CONECT   58   59   60  130
CONECT   59  131
CONECT   60   61  132
CONECT   61  133
CONECT   62   63   64  134
CONECT   63  135
CONECT   64   65   66  136
CONECT   65  137
CONECT   66   67  138
CONECT   67  139
END
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SMILES for HMDB0039490 (Licoricesaponin F3)

CC1OC(OC2C(O)C(O)C(OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC6(C)CC(OC6=O)C5(C)CCC43C)C2(C)C)C(O)=O)C(O)=O)C(O)C(O)C1O
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INCHI for HMDB0039490 (Licoricesaponin F3)

InChI=1S/C48H72O19/c1-19-26(49)27(50)32(55)39(61-19)66-36-31(54)29(52)34(38(58)59)65-41(36)67-35-30(53)28(51)33(37(56)57)64-40(35)62-24-12-13-46(6)22(43(24,2)3)11-14-48(8)23(46)10-9-20-21-17-44(4)18-25(63-42(44)60)45(21,5)15-16-47(20,48)7/h9,19,21-36,39-41,49-55H,10-18H2,1-8H3,(H,56,57)(H,58,59)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
5-({6-carboxy-4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-6-({2,5,6,10,10,14,21-heptamethyl-22-oxo-23-oxahexacyclo[19.2.1.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴]tetracos-17-en-11-yl}oxy)-3,4-dihydroxyoxane-2-carboxylateHMDB
Chemical FormulaC48H72O19
Average Molecular Weight953.0739
Monoisotopic Molecular Weight952.466780122
IUPAC Name6-{[6-carboxy-2-({2,5,6,10,10,14,21-heptamethyl-22-oxo-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-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid
Traditional Name6-{[6-carboxy-2-({2,5,6,10,10,14,21-heptamethyl-22-oxo-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-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
CC1OC(OC2C(O)C(O)C(OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC6(C)CC(OC6=O)C5(C)CCC43C)C2(C)C)C(O)=O)C(O)=O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C48H72O19/c1-19-26(49)27(50)32(55)39(61-19)66-36-31(54)29(52)34(38(58)59)65-41(36)67-35-30(53)28(51)33(37(56)57)64-40(35)62-24-12-13-46(6)22(43(24,2)3)11-14-48(8)23(46)10-9-20-21-17-44(4)18-25(63-42(44)60)45(21,5)15-16-47(20,48)7/h9,19,21-36,39-41,49-55H,10-18H2,1-8H3,(H,56,57)(H,58,59)
InChI KeyNUXMXYUOCFBORQ-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentTriterpene saponins
Alternative Parents
Substituents
  • Triterpene saponin
  • Triterpenoid
  • Oligosaccharide
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Glycosyl compound
  • O-glycosyl compound
  • Tricarboxylic acid or derivatives
  • Caprolactone
  • Beta-hydroxy acid
  • Oxepane
  • Gamma butyrolactone
  • Hydroxy acid
  • Pyran
  • Oxane
  • Tetrahydrofuran
  • Secondary alcohol
  • Lactone
  • Carboxylic acid ester
  • Polyol
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point215 - 217 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.088 g/LALOGPS
logP2.75ALOGPS
logP2.4ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)2.92ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area297.89 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity227.08 m³·mol⁻¹ChemAxon
Polarizability100.22 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-317.88630932474
DeepCCS[M+Na]+292.4730932474
AllCCS[M+H]+299.132859911
AllCCS[M+H-H2O]+299.432859911
AllCCS[M+NH4]+298.832859911
AllCCS[M+Na]+298.732859911
AllCCS[M-H]-245.032859911
AllCCS[M+Na-2H]-251.132859911
AllCCS[M+HCOO]-257.732859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.6.8 minutes32390414
Predicted by Siyang on May 30, 202216.8209 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.8 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3903.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid143.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid217.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid178.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid253.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid572.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid889.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)309.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1247.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid728.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1994.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid502.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid531.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate253.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA289.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water10.7 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Licoricesaponin F3 10V, Negative-QTOFsplash10-0w2i-1302716359-45849bfb1db21932fb042017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Licoricesaponin F3 20V, Negative-QTOFsplash10-0w29-1802924412-81c6474df8ed7861786f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Licoricesaponin F3 40V, Negative-QTOFsplash10-0nmi-4920811100-15026c6afc65aea357942017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Licoricesaponin F3 10V, Positive-QTOFsplash10-052r-0100906415-c2eb02885b213db2fa792017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Licoricesaponin F3 20V, Positive-QTOFsplash10-0a4r-0100903200-69d73c0640f6c3caec4e2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Licoricesaponin F3 40V, Positive-QTOFsplash10-0a70-0202902001-6d80a27b41e3cd7b2fc82017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Licoricesaponin F3 10V, Negative-QTOFsplash10-0ue9-0000001139-e2c21562483d9df785382021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Licoricesaponin F3 20V, Negative-QTOFsplash10-056s-6402002292-b393fa7b7fe4c092c3b32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Licoricesaponin F3 40V, Negative-QTOFsplash10-057u-6800004090-ab2108f406fb6e5285552021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Licoricesaponin F3 10V, Positive-QTOFsplash10-052r-0002200749-d1af9940ce90a5ade56c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Licoricesaponin F3 20V, Positive-QTOFsplash10-002r-0825400921-2f7b437e3a0e4cde0b052021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Licoricesaponin F3 40V, Positive-QTOFsplash10-0f79-7940301161-8ee4a845439467c1922e2021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019096
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73795903
PDB IDNot Available
ChEBI ID185826
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.