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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:06:18 UTC

Update Date

2022-03-07 02:56:38 UTC

HMDB ID

HMDB0040544

Secondary Accession Numbers

HMDB40544

Metabolite Identification

Common Name

Neoliquiritin 2''-apioside

Description

Neoliquiritin 2''-apioside belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Neoliquiritin 2''-apioside has been detected, but not quantified in, several different foods, such as teas (Camellia sinensis), black tea, herbs and spices, green tea, and red tea. This could make neoliquiritin 2''-apioside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Neoliquiritin 2''-apioside.

Structure

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

  Mrv0541 05061311562D          

 39 43  0  0  0  0            999 V2000
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HMDB0040544
     RDKit          3D
Neoliquiritin 2''-apioside
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M  END

  Mrv0541 05061311562D          

 39 43  0  0  0  0            999 V2000
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 18 15  2  0  0  0  0
 19  9  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 10  1  0  0  0  0
 26 11  1  0  0  0  0
 26 23  1  0  0  0  0
 27  9  1  0  0  0  0
 28 10  1  0  0  0  0
 29 13  1  0  0  0  0
 30 16  2  0  0  0  0
 31 20  1  0  0  0  0
 32 21  1  0  0  0  0
 33 23  1  0  0  0  0
 34 26  1  0  0  0  0
 35 11  1  0  0  0  0
 35 25  1  0  0  0  0
 36 14  1  0  0  0  0
 36 24  1  0  0  0  0
 37 17  1  0  0  0  0
 37 18  1  0  0  0  0
 38 19  1  0  0  0  0
 38 24  1  0  0  0  0
 39 22  1  0  0  0  0
 39 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040544

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC3=C(C=C2)C(=O)CC(O3)C2=CC=C(O)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H30O13/c27-9-19-20(31)21(32)22(39-25-23(33)26(34,10-28)11-35-25)24(38-19)36-14-5-6-15-16(30)8-17(37-18(15)7-14)12-1-3-13(29)4-2-12/h1-7,17,19-25,27-29,31-34H,8-11H2

> <INCHI_KEY>
NLALNSGFXCKLLY-UHFFFAOYSA-N

> <FORMULA>
C26H30O13

> <MOLECULAR_WEIGHT>
550.5086

> <EXACT_MASS>
550.168641046

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
54.93033589694194

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
-0.16

> <JCHEM_LOGP>
-1.0558937813333324

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.80901496326062

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.469665539876646

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810925693033585

> <JCHEM_POLAR_SURFACE_AREA>
204.82999999999993

> <JCHEM_REFRACTIVITY>
128.12349999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040544
     RDKit          3D
Neoliquiritin 2''-apioside
 69 73  0  0  0  0  0  0  0  0999 V2000
    5.7348   -1.1768    1.7779 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0894   -1.6001    0.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6848   -2.3289   -0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1313   -1.7379   -1.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8899   -0.5035   -1.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4832    0.7024   -1.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1799    1.8902   -1.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2925    1.8526   -2.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0099    3.0104   -2.7075 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7142    0.6476   -2.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0297   -0.5126   -2.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7514   -1.6021   -1.5942 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9742   -1.3722   -0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6178   -1.1568   -0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8350   -0.9205    0.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5168   -0.7155    0.4720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3964   -0.4020    1.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425   -1.3793    1.7746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4940   -0.9245    2.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0516   -2.0525    3.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2295   -1.5568    3.7713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2564    0.2365    3.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3606   -0.2132    4.2614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6910    1.3823    2.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6505    1.9307    3.2221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1224    0.9431    1.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9742    0.6357    0.1767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7635    1.0618   -1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4949    0.0254   -1.9956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4490   -0.0283   -2.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6074    0.7981   -2.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2427    1.3404   -3.6089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5245    0.0025   -1.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5430    0.7789   -1.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8653    1.8774   -1.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6968    2.4992   -0.8107 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5324   -0.9245    1.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8945   -1.1407    1.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6491   -1.3711    0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7891   -2.3020   -0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3338   -3.4006   -0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3340   -2.5018   -2.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6037    0.8359   -0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8267    2.8255   -1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7436    3.9007   -2.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6238    0.6495   -3.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3495   -1.4452   -3.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0919   -1.1602   -1.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643   -0.2240    2.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2765   -0.6915    1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3376   -2.3366    4.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2271   -2.9176    2.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9833   -2.1616    3.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1878    0.4773    3.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3665    0.5128    4.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4417    2.2201    2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4418    2.8190    2.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608    1.5944    0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456    1.6801   -1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0955    0.2280   -3.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8181   -1.0975   -3.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1576    0.9347   -3.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9325   -0.8269   -2.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9236   -0.4608   -0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5005    0.8332   -0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5229    2.6202   -2.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1606    3.2907   -1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884   -0.7485    2.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4387   -1.1427    2.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 31 35  1  0
 35 36  1  0
 15 37  2  0
 37 38  1  0
 38 39  2  0
 39  2  1  0
 11  5  1  0
 39 13  1  0
 26 17  1  0
 35 28  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  6 43  1  0
  7 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 14 48  1  0
 17 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 28 59  1  0
 30 60  1  0
 30 61  1  0
 32 62  1  0
 33 63  1  0
 33 64  1  0
 34 65  1  0
 35 66  1  0
 36 67  1  0
 37 68  1  0
 38 69  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.859  -6.396   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.105  -3.598   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.828  -4.612   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.335  -4.932   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -2.352  -6.717   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.684  -5.642   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -5.741  -5.558   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -4.074  -2.454   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    3   12                                                       
CONECT    2    4   12                                                       
CONECT    3    1   13                                                       
CONECT    4    2   13                                                       
CONECT    5    6   14                                                       
CONECT    6    5   15                                                       
CONECT    7   14   18                                                       
CONECT    8   16   17                                                       
CONECT    9   19   27                                                       
CONECT   10   26   28                                                       
CONECT   11   26   35                                                       
CONECT   12    1    2   17                                                  
CONECT   13    3    4   29                                                  
CONECT   14    5    7   36                                                  
CONECT   15    6   16   18                                                  
CONECT   16    8   15   30                                                  
CONECT   17    8   12   37                                                  
CONECT   18    7   15   37                                                  
CONECT   19    9   20   38                                                  
CONECT   20   19   21   31                                                  
CONECT   21   20   22   32                                                  
CONECT   22   21   24   39                                                  
CONECT   23   25   26   33                                                  
CONECT   24   22   36   38                                                  
CONECT   25   23   35   39                                                  
CONECT   26   10   11   23   34                                             
CONECT   27    9                                                            
CONECT   28   10                                                            
CONECT   29   13                                                            
CONECT   30   16                                                            
CONECT   31   20                                                            
CONECT   32   21                                                            
CONECT   33   23                                                            
CONECT   34   26                                                            
CONECT   35   11   25                                                       
CONECT   36   14   24                                                       
CONECT   37   17   18                                                       
CONECT   38   19   24                                                       
CONECT   39   22   25                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

COMPND    HMDB0040544
HETATM    1  O1  UNL     1       5.735  -1.177   1.778  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.089  -1.600   0.786  1.00  0.00           C  
HETATM    3  C2  UNL     1       5.685  -2.329  -0.358  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.131  -1.738  -1.632  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.890  -0.504  -1.933  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.483   0.702  -1.414  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.180   1.890  -1.661  1.00  0.00           C  
HETATM    8  C7  UNL     1       7.292   1.853  -2.439  1.00  0.00           C  
HETATM    9  O2  UNL     1       8.010   3.010  -2.707  1.00  0.00           O  
HETATM   10  C8  UNL     1       7.714   0.648  -2.967  1.00  0.00           C  
HETATM   11  C9  UNL     1       7.030  -0.513  -2.723  1.00  0.00           C  
HETATM   12  O3  UNL     1       3.751  -1.602  -1.594  1.00  0.00           O  
HETATM   13  C10 UNL     1       2.974  -1.372  -0.468  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.618  -1.157  -0.528  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.835  -0.921   0.624  1.00  0.00           C  
HETATM   16  O4  UNL     1      -0.517  -0.716   0.472  1.00  0.00           O  
HETATM   17  C13 UNL     1      -1.396  -0.402   1.502  1.00  0.00           C  
HETATM   18  O5  UNL     1      -2.342  -1.379   1.775  1.00  0.00           O  
HETATM   19  C14 UNL     1      -3.494  -0.924   2.340  1.00  0.00           C  
HETATM   20  C15 UNL     1      -4.052  -2.052   3.204  1.00  0.00           C  
HETATM   21  O6  UNL     1      -5.230  -1.557   3.771  1.00  0.00           O  
HETATM   22  C16 UNL     1      -3.256   0.236   3.283  1.00  0.00           C  
HETATM   23  O7  UNL     1      -2.361  -0.213   4.261  1.00  0.00           O  
HETATM   24  C17 UNL     1      -2.691   1.382   2.467  1.00  0.00           C  
HETATM   25  O8  UNL     1      -1.651   1.931   3.222  1.00  0.00           O  
HETATM   26  C18 UNL     1      -2.122   0.943   1.169  1.00  0.00           C  
HETATM   27  O9  UNL     1      -2.974   0.636   0.177  1.00  0.00           O  
HETATM   28  C19 UNL     1      -2.764   1.062  -1.094  1.00  0.00           C  
HETATM   29  O10 UNL     1      -2.495   0.025  -1.996  1.00  0.00           O  
HETATM   30  C20 UNL     1      -3.449  -0.028  -2.963  1.00  0.00           C  
HETATM   31  C21 UNL     1      -4.607   0.798  -2.513  1.00  0.00           C  
HETATM   32  O11 UNL     1      -5.243   1.340  -3.609  1.00  0.00           O  
HETATM   33  C22 UNL     1      -5.524   0.003  -1.611  1.00  0.00           C  
HETATM   34  O12 UNL     1      -6.543   0.779  -1.096  1.00  0.00           O  
HETATM   35  C23 UNL     1      -3.865   1.877  -1.695  1.00  0.00           C  
HETATM   36  O13 UNL     1      -4.697   2.499  -0.811  1.00  0.00           O  
HETATM   37  C24 UNL     1       1.532  -0.924   1.800  1.00  0.00           C  
HETATM   38  C25 UNL     1       2.895  -1.141   1.879  1.00  0.00           C  
HETATM   39  C26 UNL     1       3.649  -1.371   0.732  1.00  0.00           C  
HETATM   40  H1  UNL     1       6.789  -2.302  -0.334  1.00  0.00           H  
HETATM   41  H2  UNL     1       5.334  -3.401  -0.341  1.00  0.00           H  
HETATM   42  H3  UNL     1       5.334  -2.502  -2.451  1.00  0.00           H  
HETATM   43  H4  UNL     1       4.604   0.836  -0.783  1.00  0.00           H  
HETATM   44  H5  UNL     1       5.827   2.825  -1.229  1.00  0.00           H  
HETATM   45  H6  UNL     1       7.744   3.901  -2.346  1.00  0.00           H  
HETATM   46  H7  UNL     1       8.624   0.649  -3.588  1.00  0.00           H  
HETATM   47  H8  UNL     1       7.349  -1.445  -3.128  1.00  0.00           H  
HETATM   48  H9  UNL     1       1.092  -1.160  -1.474  1.00  0.00           H  
HETATM   49  H10 UNL     1      -0.864  -0.224   2.447  1.00  0.00           H  
HETATM   50  H11 UNL     1      -4.276  -0.692   1.590  1.00  0.00           H  
HETATM   51  H12 UNL     1      -3.338  -2.337   4.006  1.00  0.00           H  
HETATM   52  H13 UNL     1      -4.227  -2.918   2.547  1.00  0.00           H  
HETATM   53  H14 UNL     1      -5.983  -2.162   3.492  1.00  0.00           H  
HETATM   54  H15 UNL     1      -4.188   0.477   3.808  1.00  0.00           H  
HETATM   55  H16 UNL     1      -2.367   0.513   4.966  1.00  0.00           H  
HETATM   56  H17 UNL     1      -3.442   2.220   2.365  1.00  0.00           H  
HETATM   57  H18 UNL     1      -1.442   2.819   2.880  1.00  0.00           H  
HETATM   58  H19 UNL     1      -1.261   1.594   0.919  1.00  0.00           H  
HETATM   59  H20 UNL     1      -1.846   1.680  -1.101  1.00  0.00           H  
HETATM   60  H21 UNL     1      -3.096   0.228  -3.985  1.00  0.00           H  
HETATM   61  H22 UNL     1      -3.818  -1.097  -3.002  1.00  0.00           H  
HETATM   62  H23 UNL     1      -6.158   0.935  -3.666  1.00  0.00           H  
HETATM   63  H24 UNL     1      -5.933  -0.827  -2.243  1.00  0.00           H  
HETATM   64  H25 UNL     1      -4.924  -0.461  -0.818  1.00  0.00           H  
HETATM   65  H26 UNL     1      -6.500   0.833  -0.104  1.00  0.00           H  
HETATM   66  H27 UNL     1      -3.523   2.620  -2.442  1.00  0.00           H  
HETATM   67  H28 UNL     1      -5.161   3.291  -1.149  1.00  0.00           H  
HETATM   68  H29 UNL     1       0.988  -0.748   2.733  1.00  0.00           H  
HETATM   69  H30 UNL     1       3.439  -1.143   2.814  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   39
CONECT    3    4   40   41
CONECT    4    5   12   42
CONECT    5    6    6   11
CONECT    6    7   43
CONECT    7    8    8   44
CONECT    8    9   10
CONECT    9   45
CONECT   10   11   11   46
CONECT   11   47
CONECT   12   13
CONECT   13   14   14   39
CONECT   14   15   48
CONECT   15   16   37   37
CONECT   16   17
CONECT   17   18   26   49
CONECT   18   19
CONECT   19   20   22   50
CONECT   20   21   51   52
CONECT   21   53
CONECT   22   23   24   54
CONECT   23   55
CONECT   24   25   26   56
CONECT   25   57
CONECT   26   27   58
CONECT   27   28
CONECT   28   29   35   59
CONECT   29   30
CONECT   30   31   60   61
CONECT   31   32   33   35
CONECT   32   62
CONECT   33   34   63   64
CONECT   34   65
CONECT   35   36   66
CONECT   36   67
CONECT   37   38   68
CONECT   38   39   39   69
END

HMDB0040544
     RDKit          3D
Neoliquiritin 2''-apioside
 69 73  0  0  0  0  0  0  0  0999 V2000
    5.7348   -1.1768    1.7779 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0894   -1.6001    0.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6848   -2.3289   -0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1313   -1.7379   -1.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8899   -0.5035   -1.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4832    0.7024   -1.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1799    1.8902   -1.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2925    1.8526   -2.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0099    3.0104   -2.7075 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7142    0.6476   -2.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0297   -0.5126   -2.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7514   -1.6021   -1.5942 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9742   -1.3722   -0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6178   -1.1568   -0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8350   -0.9205    0.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5168   -0.7155    0.4720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3964   -0.4020    1.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425   -1.3793    1.7746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4940   -0.9245    2.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0516   -2.0525    3.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2295   -1.5568    3.7713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2564    0.2365    3.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3606   -0.2132    4.2614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6910    1.3823    2.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6505    1.9307    3.2221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1224    0.9431    1.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9742    0.6357    0.1767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7635    1.0618   -1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4949    0.0254   -1.9956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4490   -0.0283   -2.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6074    0.7981   -2.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2427    1.3404   -3.6089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5245    0.0025   -1.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5430    0.7789   -1.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8653    1.8774   -1.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6968    2.4992   -0.8107 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5324   -0.9245    1.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8945   -1.1407    1.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6491   -1.3711    0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7891   -2.3020   -0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3338   -3.4006   -0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3340   -2.5018   -2.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6037    0.8359   -0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8267    2.8255   -1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7436    3.9007   -2.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6238    0.6495   -3.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3495   -1.4452   -3.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0919   -1.1602   -1.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643   -0.2240    2.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2765   -0.6915    1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3376   -2.3366    4.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2271   -2.9176    2.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9833   -2.1616    3.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1878    0.4773    3.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3665    0.5128    4.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4417    2.2201    2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4418    2.8190    2.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608    1.5944    0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456    1.6801   -1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0955    0.2280   -3.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8181   -1.0975   -3.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1576    0.9347   -3.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9325   -0.8269   -2.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9236   -0.4608   -0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5005    0.8332   -0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5229    2.6202   -2.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1606    3.2907   -1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884   -0.7485    2.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4387   -1.1427    2.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 31 35  1  0
 35 36  1  0
 15 37  2  0
 37 38  1  0
 38 39  2  0
 39  2  1  0
 11  5  1  0
 39 13  1  0
 26 17  1  0
 35 28  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  6 43  1  0
  7 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 14 48  1  0
 17 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 28 59  1  0
 30 60  1  0
 30 61  1  0
 32 62  1  0
 33 63  1  0
 33 64  1  0
 34 65  1  0
 35 66  1  0
 36 67  1  0
 37 68  1  0
 38 69  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₃₀O₁₃

Average Molecular Weight

550.5086

Monoisotopic Molecular Weight

550.168641046

IUPAC Name

7-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

7-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

135432-48-3

SMILES

OCC1OC(OC2=CC3=C(C=C2)C(=O)CC(O3)C2=CC=C(O)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O

InChI Identifier

InChI=1S/C26H30O13/c27-9-19-20(31)21(32)22(39-25-23(33)26(34,10-28)11-35-25)24(38-19)36-14-5-6-15-16(30)8-17(37-18(15)7-14)12-1-3-13(29)4-2-12/h1-7,17,19-25,27-29,31-34H,8-11H2

InChI Key

NLALNSGFXCKLLY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Medium-chain fatty acid
Amino fatty acid
Heterocyclic fatty acid
Substituted pyrrole
Fatty acid
Fatty acyl
Heteroaromatic compound
Pyrrole
Amino acid
Azacycle
Organoheterocyclic compound
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Primary aliphatic amine
Organopnictogen compound
Organic oxide
Carbonyl group
Amine
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040544)
Cytoplasm (HMDB: HMDB0040544)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040544)

Source

Exogenous

Exogenous (HMDB: HMDB0040544)

Food

Food (HMDB: HMDB0040544)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0040544)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040544)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.71 g/L	ALOGPS
logP	-0.16	ALOGPS
logP	-1.1	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	9.47	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	204.83 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	128.12 m³·mol⁻¹	ChemAxon
Polarizability	54.93 Å³	ChemAxon
Number of Rings	5	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
DarkChem	[M+H]+	226.541	31661259
DarkChem	[M-H]-	217.784	31661259
DeepCCS	[M+H]+	215.888	30932474
DeepCCS	[M-H]-	213.492	30932474
DeepCCS	[M-2H]-	246.376	30932474
DeepCCS	[M+Na]+	221.8	30932474
AllCCS	[M+H]+	223.4	32859911
AllCCS	[M+H-H2O]+	221.9	32859911
AllCCS	[M+NH4]+	224.8	32859911
AllCCS	[M+Na]+	225.2	32859911
AllCCS	[M-H]-	217.2	32859911
AllCCS	[M+Na-2H]-	218.9	32859911
AllCCS	[M+HCOO]-	220.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Neoliquiritin 2''-apioside	OCC1OC(OC2=CC3=C(C=C2)C(=O)CC(O3)C2=CC=C(O)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O	4763.5	Standard polar	33892256
Neoliquiritin 2''-apioside	OCC1OC(OC2=CC3=C(C=C2)C(=O)CC(O3)C2=CC=C(O)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O	4626.9	Standard non polar	33892256
Neoliquiritin 2''-apioside	OCC1OC(OC2=CC3=C(C=C2)C(=O)CC(O3)C2=CC=C(O)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O	5139.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Neoliquiritin 2''-apioside,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O	4890.8	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO)C4O)C=C3O2)C=C1	4892.7	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,1TMS,isomer #3	C[Si](C)(C)OC1(CO)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)C1O	4900.7	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,1TMS,isomer #4	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)C1O	4872.0	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,1TMS,isomer #5	C[Si](C)(C)OC1C(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)OCC1(O)CO	4894.9	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,1TMS,isomer #6	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C1OC1OCC(O)(CO)C1O	4871.6	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,1TMS,isomer #7	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C1O	4846.5	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O	4838.0	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,2TMS,isomer #10	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O)C1O	4800.3	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,2TMS,isomer #11	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO)C4O[Si](C)(C)C)C=C3O2)C=C1	4836.4	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,2TMS,isomer #12	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)C1O	4815.4	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,2TMS,isomer #13	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C1O	4789.6	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,2TMS,isomer #14	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C1OC1OCC(CO)(O[Si](C)(C)C)C1O	4804.0	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,2TMS,isomer #15	C[Si](C)(C)OC1C(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)OCC1(CO)O[Si](C)(C)C	4819.7	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,2TMS,isomer #16	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C1O	4746.9	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,2TMS,isomer #17	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O	4756.6	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,2TMS,isomer #18	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)C1O[Si](C)(C)C	4788.0	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,2TMS,isomer #19	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C1O	4797.3	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C1O	4824.7	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,2TMS,isomer #20	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C1OC1OCC(O)(CO)C1O[Si](C)(C)C	4807.4	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,2TMS,isomer #21	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C1O[Si](C)(C)C	4775.8	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C1O	4783.0	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C1O	4829.1	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C1O	4812.5	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,2TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O[Si](C)(C)C	4802.6	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,2TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)(CO)C4O)C=C3O2)C=C1	4794.2	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,2TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)(CO)C4O)C=C3O2)C=C1	4816.8	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,2TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O)C(O)C4OC4OCC(CO)(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4827.9	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C1O	4739.6	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	4667.2	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	4633.9	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	4643.6	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4691.7	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4699.9	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4702.2	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(O)(CO)C4O)C=C3O2)C=C1	4687.4	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TMS,isomer #17	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(CO)(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4705.2	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TMS,isomer #18	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C1O	4653.2	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)(CO)C4O[Si](C)(C)C)C=C3O2)C=C1	4704.6	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C1O	4685.3	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TMS,isomer #20	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(CO)(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4713.2	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TMS,isomer #21	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O	4658.0	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TMS,isomer #22	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)(CO)C4O[Si](C)(C)C)C=C3O2)C=C1	4707.5	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TMS,isomer #23	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O)C1O	4716.5	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TMS,isomer #24	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O)C(O)C4OC4OCC(CO)(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	4729.9	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TMS,isomer #25	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O)C1O[Si](C)(C)C	4684.8	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TMS,isomer #26	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C1O	4660.1	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TMS,isomer #27	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O	4662.1	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TMS,isomer #28	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)C1O[Si](C)(C)C	4694.4	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TMS,isomer #29	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	4673.7	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C1O	4736.8	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TMS,isomer #30	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C1O[Si](C)(C)C	4663.9	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TMS,isomer #31	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C1OC1OCC(CO)(O[Si](C)(C)C)C1O[Si](C)(C)C	4678.0	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TMS,isomer #32	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	4597.7	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TMS,isomer #33	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C1O[Si](C)(C)C	4627.9	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TMS,isomer #34	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O[Si](C)(C)C	4628.5	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TMS,isomer #35	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C1O[Si](C)(C)C	4658.1	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C1O	4721.3	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O[Si](C)(C)C	4716.0	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C1O	4702.4	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	4713.1	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	4695.7	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	4696.8	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C1O	4592.4	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,4TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4606.8	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,4TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	4593.4	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,4TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	4549.3	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,4TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	4565.0	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,4TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4594.2	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,4TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4603.3	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,4TMS,isomer #16	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4595.5	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,4TMS,isomer #17	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4514.1	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,4TMS,isomer #18	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4534.1	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,4TMS,isomer #19	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4528.0	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	4628.4	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,4TMS,isomer #20	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4586.8	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,4TMS,isomer #21	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(CO)(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4569.9	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,4TMS,isomer #22	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	4504.7	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,4TMS,isomer #23	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(O)(CO)C4O[Si](C)(C)C)C=C3O2)C=C1	4555.7	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,4TMS,isomer #24	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C1O	4561.9	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,4TMS,isomer #25	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(CO)(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	4589.0	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,4TMS,isomer #26	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C1O[Si](C)(C)C	4526.3	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,4TMS,isomer #27	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O	4564.8	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,4TMS,isomer #28	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(CO)(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	4594.6	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,4TMS,isomer #29	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O[Si](C)(C)C	4528.0	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	4610.9	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,4TMS,isomer #30	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O)C1O[Si](C)(C)C	4599.6	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,4TMS,isomer #31	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	4511.7	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,4TMS,isomer #32	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C1O[Si](C)(C)C	4540.1	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,4TMS,isomer #33	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O[Si](C)(C)C	4544.3	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,4TMS,isomer #34	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O[Si](C)(C)C	4550.0	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,4TMS,isomer #35	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O[Si](C)(C)C	4477.3	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	4615.1	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	4562.8	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	4540.0	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	4547.8	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,4TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4600.1	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,4TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4606.9	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O	5122.9	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO)C4O)C=C3O2)C=C1	5129.7	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1(CO)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)C1O	5148.9	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)C1O	5104.4	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)OCC1(O)CO	5139.9	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C1OC1OCC(O)(CO)C1O	5129.3	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C1O	5112.8	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O	5257.6	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O)C1O	5242.2	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	5278.4	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1(O[Si](C)(C)C(C)(C)C)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)C1O	5242.3	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C1O	5255.9	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C1OC1OCC(CO)(O[Si](C)(C)C(C)(C)C)C1O	5278.5	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)OCC1(CO)O[Si](C)(C)C(C)(C)C	5265.4	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C1O	5203.2	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C1O	5223.6	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)C1O[Si](C)(C)C(C)(C)C	5227.1	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C1O	5255.4	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	5250.1	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C1OC1OCC(O)(CO)C1O[Si](C)(C)C(C)(C)C	5277.1	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C1O[Si](C)(C)C(C)(C)C	5243.2	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	5207.6	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	5249.9	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	5251.6	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	5237.5	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OCC(O)(CO)C4O)C=C3O2)C=C1	5247.8	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OCC(O)(CO)C4O)C=C3O2)C=C1	5271.7	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O)C(O)C4OC4OCC(CO)(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1	5272.3	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	5359.8	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	5304.0	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	5313.3	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	5310.6	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5344.1	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5343.6	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5348.9	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4OC4OCC(O)(CO)C4O)C=C3O2)C=C1	5321.9	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OCC(CO)(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1	5343.6	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C1O	5311.6	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OCC(O)(CO)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	5343.6	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	5337.0	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OCC(CO)(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1	5370.7	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C1O	5341.5	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OCC(O)(CO)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	5368.7	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OCC1(O[Si](C)(C)C(C)(C)C)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O)C1O	5357.7	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O)C(O)C4OC4OCC(CO)(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	5355.0	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O)C1O[Si](C)(C)C(C)(C)C	5342.4	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OCC1(O[Si](C)(C)C(C)(C)C)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C1O	5286.5	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OCC1(O[Si](C)(C)C(C)(C)C)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C1O	5312.6	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OCC1(O[Si](C)(C)C(C)(C)C)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)C1O[Si](C)(C)C(C)(C)C	5316.0	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1O	5290.6	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	5364.9	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C1O[Si](C)(C)C(C)(C)C	5309.5	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C1OC1OCC(CO)(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5313.6	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1O	5260.4	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C1O[Si](C)(C)C(C)(C)C	5268.1	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5291.5	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5307.1	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	5368.3	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	5357.2	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	5322.5	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	5319.3	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	5343.1	Semi standard non polar	33892256
Neoliquiritin 2''-apioside,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	5334.6	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 - Neoliquiritin 2''-apioside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0g59-8440490000-a893deb6bfd1a07cfab4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoliquiritin 2''-apioside GC-MS (2 TMS) - 70eV, Positive	splash10-01zi-9201007000-bd3c73fb150882ce52c8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoliquiritin 2''-apioside GC-MS ("Neoliquiritin 2''-apioside,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoliquiritin 2''-apioside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoliquiritin 2''-apioside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoliquiritin 2''-apioside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoliquiritin 2''-apioside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoliquiritin 2''-apioside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoliquiritin 2''-apioside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoliquiritin 2''-apioside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoliquiritin 2''-apioside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoliquiritin 2''-apioside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoliquiritin 2''-apioside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoliquiritin 2''-apioside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoliquiritin 2''-apioside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoliquiritin 2''-apioside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoliquiritin 2''-apioside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoliquiritin 2''-apioside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoliquiritin 2''-apioside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoliquiritin 2''-apioside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoliquiritin 2''-apioside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoliquiritin 2''-apioside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoliquiritin 2''-apioside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoliquiritin 2''-apioside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoliquiritin 2''-apioside GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoliquiritin 2''-apioside 10V, Positive-QTOF	splash10-0pw9-0390840000-8f0170137e91d7ccc682	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoliquiritin 2''-apioside 20V, Positive-QTOF	splash10-0a4i-0490200000-a14202ce244c516172af	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoliquiritin 2''-apioside 40V, Positive-QTOF	splash10-0aor-1960100000-4eccef3b544b950cdd46	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoliquiritin 2''-apioside 10V, Negative-QTOF	splash10-052b-0463390000-578386c39229776a201c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoliquiritin 2''-apioside 20V, Negative-QTOF	splash10-0aos-1792220000-1cbae21d77104980c998	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoliquiritin 2''-apioside 40V, Negative-QTOF	splash10-0a4i-3970000000-e2f032226e72dc7d3222	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoliquiritin 2''-apioside 10V, Positive-QTOF	splash10-14i0-0091850000-dfd65cac08107507698d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoliquiritin 2''-apioside 20V, Positive-QTOF	splash10-0a4i-0090200000-aa11dca64560c906b0fa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoliquiritin 2''-apioside 40V, Positive-QTOF	splash10-0a4r-0890000000-a09aa40ee53f992901c6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoliquiritin 2''-apioside 10V, Negative-QTOF	splash10-0002-0030090000-683298d3faf4520c9bec	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoliquiritin 2''-apioside 20V, Negative-QTOF	splash10-0a4j-0190070000-2464a8bac0646c5d2ebb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoliquiritin 2''-apioside 40V, Negative-QTOF	splash10-0a4r-0970020000-eceb4664ed88ba87bfee	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB020314

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752849

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Neoliquiritin 2''-apioside (HMDB0040544)

MOL for HMDB0040544 (Neoliquiritin 2''-apioside)

3D MOL for HMDB0040544 (Neoliquiritin 2''-apioside)

3D SDF for HMDB0040544 (Neoliquiritin 2''-apioside)

3D-SDF for HMDB0040544 (Neoliquiritin 2''-apioside)

PDB for HMDB0040544 (Neoliquiritin 2''-apioside)

3D PDB for HMDB0040544 (Neoliquiritin 2''-apioside)

SMILES for HMDB0040544 (Neoliquiritin 2''-apioside)

INCHI for HMDB0040544 (Neoliquiritin 2''-apioside)

Structure for HMDB0040544 (Neoliquiritin 2''-apioside)

3D Structure for HMDB0040544 (Neoliquiritin 2''-apioside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra