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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:18:19 UTC

Update Date

2022-03-07 02:56:42 UTC

HMDB ID

HMDB0040728

Secondary Accession Numbers

HMDB40728

Metabolite Identification

Common Name

Neolicuroside

Description

Neolicuroside belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Thus, neolicuroside is considered to be a flavonoid. Neolicuroside has been detected, but not quantified in, herbs and spices. This could make neolicuroside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Neolicuroside.

Structure

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


  Mrv0541 05061312052D          

 39 42  0  0  0  0            999 V2000
    0.1068   -0.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4122    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2561    0.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0398    4.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4423   -1.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477   -0.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549    3.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7411    1.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1958    3.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9105   -3.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    1.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5917    0.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8603    4.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628   -1.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8904    3.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5682   -0.7611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  4  2  0  0  0  0
  8  3  2  0  0  0  0
 13  1  2  0  0  0  0
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 39 22  1  0  0  0  0
 39 25  1  0  0  0  0
M  END

HMDB0040728
     RDKit          3D
Neolicuroside
 69 72  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061312052D          

 39 42  0  0  0  0            999 V2000
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    1.4122    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 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 11  1  0  0  0  0
 26 12  1  0  0  0  0
 26 23  1  0  0  0  0
 27 10  1  0  0  0  0
 28 11  1  0  0  0  0
 29 14  1  0  0  0  0
 30 17  2  0  0  0  0
 31 18  1  0  0  0  0
 32 20  1  0  0  0  0
 33 21  1  0  0  0  0
 34 23  1  0  0  0  0
 35 26  1  0  0  0  0
 36 12  1  0  0  0  0
 36 25  1  0  0  0  0
 37 15  1  0  0  0  0
 37 24  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>
HMDB0040728

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC=C(\C=C\C(=O)C3=C(O)C=C(O)C=C3)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H30O13/c27-10-19-20(32)21(33)22(39-25-23(34)26(35,11-28)12-36-25)24(38-19)37-15-5-1-13(2-6-15)3-8-17(30)16-7-4-14(29)9-18(16)31/h1-9,19-25,27-29,31-35H,10-12H2/b8-3+

> <INCHI_KEY>
VMMVZVPAYFZNBM-FPYGCLRLSA-N

> <FORMULA>
C26H30O13

> <MOLECULAR_WEIGHT>
550.5086

> <EXACT_MASS>
550.168641046

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
55.260327727147626

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-{4-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]phenyl}-1-(2,4-dihydroxyphenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
-0.04

> <JCHEM_LOGP>
0.08506219066666768

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.088961224527841

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.776124965067509

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810925692672834

> <JCHEM_POLAR_SURFACE_AREA>
215.82999999999993

> <JCHEM_REFRACTIVITY>
131.63429999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
licuroside

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040728
     RDKit          3D
Neolicuroside
 69 72  0  0  0  0  0  0  0  0999 V2000
    6.0297   -2.7401    2.3893 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7366   -2.2014    1.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5149   -1.5089    1.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8616   -0.8505    0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5592   -0.1727    0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9097   -0.1821    1.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6820    0.4789    1.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0848    1.1566    0.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041    1.7802    1.1003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8816    2.5162    0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0185    3.8512    0.5923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8656    4.5599   -0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7267    6.0380    0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0543    6.2840    1.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2761    4.1138    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8710    5.0497    0.9210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3157    2.7281    0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2196    2.7615    1.9937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2429    1.8720   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1746    0.6103    0.5095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3541   -0.4187   -0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2744   -1.2458   -0.5193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6335   -2.5499   -0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0114   -2.5874    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0021   -2.7449    1.6379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8123   -3.7099   -0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8802   -3.6417   -1.7194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5824   -1.2406   -0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3715   -1.4150   -1.2599 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537    1.1556   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9668    0.5069   -0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7113   -2.4383    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6427   -1.9892   -1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6387   -2.2685   -2.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7400   -3.0052   -1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7371   -3.2756   -2.6574 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8472   -3.4672   -0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8616   -3.2052    0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0600   -3.7050    1.7588 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519   -1.5074    2.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2520   -0.7582   -0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245   -0.7011    2.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2295    0.4268    2.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3669    2.5448   -0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6155    4.4931   -1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3153    6.6729   -0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6586    6.3010   -0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123    6.2457    1.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8352    4.2169   -0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7240    4.6509    1.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3131    2.3005    0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5406    1.8780    2.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4338    1.9097   -1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5190    0.0712   -1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5456   -3.1394   -1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9380   -3.0164    0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4456   -2.0138    2.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3530   -4.6703   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8433   -3.6657    0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7287   -4.0526   -2.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2283   -0.8582    0.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0064   -0.6416   -1.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3777    1.6517   -1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4704    0.5274   -1.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8145   -1.4045   -1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5478   -1.8921   -3.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4790   -2.5779   -2.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7233   -4.0659   -0.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7875   -3.8247    2.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 24 28  1  0
 28 29  1  0
  8 30  1  0
 30 31  2  0
  2 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 31  5  1  0
 38 32  1  0
 19 10  1  0
 28 21  1  0
  3 40  1  0
  4 41  1  0
  6 42  1  0
  7 43  1  0
 10 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  0
 21 54  1  0
 23 55  1  0
 23 56  1  0
 25 57  1  0
 26 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 29 62  1  0
 30 63  1  0
 31 64  1  0
 33 65  1  0
 34 66  1  0
 36 67  1  0
 37 68  1  0
 39 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       0.199  -0.938   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.636   0.147   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.478   1.715   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.941   8.266   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.826  -2.345   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.262  -1.260   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.036   7.021   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.383   2.961   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.099   6.699   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.300  -7.048   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.439   3.339   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.715   1.290   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.105   0.308   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.473   8.105   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.357  -2.506   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.662   5.614   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.757   4.368   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.194   5.453   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.673  -5.641   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.578  -4.395   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.952  -2.989   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.420  -2.828   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.223   1.290   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.515  -4.073   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.699  -0.175   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.469   2.195   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.394  -8.294   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       3.932   3.019   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.378   9.351   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.775   4.529   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.820   4.046   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       9.110  -4.556   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       7.857  -1.743   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       3.759   1.766   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       7.500   3.339   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       7.239  -0.175   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       2.984  -3.913   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.142  -5.480   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       4.794  -1.421   0.000  0.00  0.00           O+0
CONECT    1    5   13                                                       
CONECT    2    6   13                                                       
CONECT    3    8   13                                                       
CONECT    4    7   14                                                       
CONECT    5    1   15                                                       
CONECT    6    2   15                                                       
CONECT    7    4   16                                                       
CONECT    8    3   17                                                       
CONECT    9   14   18                                                       
CONECT   10   19   27                                                       
CONECT   11   26   28                                                       
CONECT   12   26   36                                                       
CONECT   13    1    2    3                                                  
CONECT   14    4    9   29                                                  
CONECT   15    5    6   37                                                  
CONECT   16    7   17   18                                                  
CONECT   17    8   16   30                                                  
CONECT   18    9   16   31                                                  
CONECT   19   10   20   38                                                  
CONECT   20   19   21   32                                                  
CONECT   21   20   22   33                                                  
CONECT   22   21   24   39                                                  
CONECT   23   25   26   34                                                  
CONECT   24   22   37   38                                                  
CONECT   25   23   36   39                                                  
CONECT   26   11   12   23   35                                             
CONECT   27   10                                                            
CONECT   28   11                                                            
CONECT   29   14                                                            
CONECT   30   17                                                            
CONECT   31   18                                                            
CONECT   32   20                                                            
CONECT   33   21                                                            
CONECT   34   23                                                            
CONECT   35   26                                                            
CONECT   36   12   25                                                       
CONECT   37   15   24                                                       
CONECT   38   19   24                                                       
CONECT   39   22   25                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

COMPND    HMDB0040728
HETATM    1  O1  UNL     1       6.030  -2.740   2.389  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.737  -2.201   1.225  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.515  -1.509   1.259  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.862  -0.850   0.374  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.559  -0.173   0.600  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.910  -0.182   1.796  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.682   0.479   1.943  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.085   1.157   0.907  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.104   1.780   1.100  1.00  0.00           O  
HETATM   10  C8  UNL     1      -1.882   2.516   0.214  1.00  0.00           C  
HETATM   11  O3  UNL     1      -2.018   3.851   0.592  1.00  0.00           O  
HETATM   12  C9  UNL     1      -2.866   4.560  -0.217  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.727   6.038   0.144  1.00  0.00           C  
HETATM   14  O4  UNL     1      -3.054   6.284   1.465  1.00  0.00           O  
HETATM   15  C11 UNL     1      -4.276   4.114   0.046  1.00  0.00           C  
HETATM   16  O5  UNL     1      -4.871   5.050   0.921  1.00  0.00           O  
HETATM   17  C12 UNL     1      -4.316   2.728   0.619  1.00  0.00           C  
HETATM   18  O6  UNL     1      -4.220   2.762   1.994  1.00  0.00           O  
HETATM   19  C13 UNL     1      -3.243   1.872  -0.028  1.00  0.00           C  
HETATM   20  O7  UNL     1      -3.175   0.610   0.510  1.00  0.00           O  
HETATM   21  C14 UNL     1      -3.354  -0.419  -0.385  1.00  0.00           C  
HETATM   22  O8  UNL     1      -2.274  -1.246  -0.519  1.00  0.00           O  
HETATM   23  C15 UNL     1      -2.633  -2.550  -0.344  1.00  0.00           C  
HETATM   24  C16 UNL     1      -4.011  -2.587   0.254  1.00  0.00           C  
HETATM   25  O9  UNL     1      -4.002  -2.745   1.638  1.00  0.00           O  
HETATM   26  C17 UNL     1      -4.812  -3.710  -0.341  1.00  0.00           C  
HETATM   27  O10 UNL     1      -4.880  -3.642  -1.719  1.00  0.00           O  
HETATM   28  C18 UNL     1      -4.582  -1.241  -0.124  1.00  0.00           C  
HETATM   29  O11 UNL     1      -5.372  -1.415  -1.260  1.00  0.00           O  
HETATM   30  C19 UNL     1       0.754   1.156  -0.291  1.00  0.00           C  
HETATM   31  C20 UNL     1       1.967   0.507  -0.450  1.00  0.00           C  
HETATM   32  C21 UNL     1       6.711  -2.438   0.204  1.00  0.00           C  
HETATM   33  C22 UNL     1       6.643  -1.989  -1.093  1.00  0.00           C  
HETATM   34  C23 UNL     1       7.639  -2.269  -2.024  1.00  0.00           C  
HETATM   35  C24 UNL     1       8.740  -3.005  -1.697  1.00  0.00           C  
HETATM   36  O12 UNL     1       9.737  -3.276  -2.657  1.00  0.00           O  
HETATM   37  C25 UNL     1       8.847  -3.467  -0.429  1.00  0.00           C  
HETATM   38  C26 UNL     1       7.862  -3.205   0.537  1.00  0.00           C  
HETATM   39  O13 UNL     1       8.060  -3.705   1.759  1.00  0.00           O  
HETATM   40  H1  UNL     1       3.952  -1.507   2.272  1.00  0.00           H  
HETATM   41  H2  UNL     1       4.252  -0.758  -0.618  1.00  0.00           H  
HETATM   42  H3  UNL     1       2.325  -0.701   2.665  1.00  0.00           H  
HETATM   43  H4  UNL     1       0.229   0.427   2.917  1.00  0.00           H  
HETATM   44  H5  UNL     1      -1.367   2.545  -0.766  1.00  0.00           H  
HETATM   45  H6  UNL     1      -2.615   4.493  -1.296  1.00  0.00           H  
HETATM   46  H7  UNL     1      -3.315   6.673  -0.562  1.00  0.00           H  
HETATM   47  H8  UNL     1      -1.659   6.301  -0.052  1.00  0.00           H  
HETATM   48  H9  UNL     1      -2.212   6.246   1.990  1.00  0.00           H  
HETATM   49  H10 UNL     1      -4.835   4.217  -0.910  1.00  0.00           H  
HETATM   50  H11 UNL     1      -4.724   4.651   1.835  1.00  0.00           H  
HETATM   51  H12 UNL     1      -5.313   2.301   0.370  1.00  0.00           H  
HETATM   52  H13 UNL     1      -4.541   1.878   2.330  1.00  0.00           H  
HETATM   53  H14 UNL     1      -3.434   1.910  -1.105  1.00  0.00           H  
HETATM   54  H15 UNL     1      -3.519   0.071  -1.392  1.00  0.00           H  
HETATM   55  H16 UNL     1      -2.546  -3.139  -1.279  1.00  0.00           H  
HETATM   56  H17 UNL     1      -1.938  -3.016   0.383  1.00  0.00           H  
HETATM   57  H18 UNL     1      -4.446  -2.014   2.111  1.00  0.00           H  
HETATM   58  H19 UNL     1      -4.353  -4.670  -0.034  1.00  0.00           H  
HETATM   59  H20 UNL     1      -5.843  -3.666   0.093  1.00  0.00           H  
HETATM   60  H21 UNL     1      -5.729  -4.053  -2.018  1.00  0.00           H  
HETATM   61  H22 UNL     1      -5.228  -0.858   0.667  1.00  0.00           H  
HETATM   62  H23 UNL     1      -6.006  -0.642  -1.351  1.00  0.00           H  
HETATM   63  H24 UNL     1       0.378   1.652  -1.160  1.00  0.00           H  
HETATM   64  H25 UNL     1       2.470   0.527  -1.419  1.00  0.00           H  
HETATM   65  H26 UNL     1       5.814  -1.405  -1.437  1.00  0.00           H  
HETATM   66  H27 UNL     1       7.548  -1.892  -3.050  1.00  0.00           H  
HETATM   67  H28 UNL     1      10.479  -2.578  -2.696  1.00  0.00           H  
HETATM   68  H29 UNL     1       9.723  -4.066  -0.130  1.00  0.00           H  
HETATM   69  H30 UNL     1       7.788  -3.825   2.636  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   32
CONECT    3    4    4   40
CONECT    4    5   41
CONECT    5    6    6   31
CONECT    6    7   42
CONECT    7    8    8   43
CONECT    8    9   30
CONECT    9   10
CONECT   10   11   19   44
CONECT   11   12
CONECT   12   13   15   45
CONECT   13   14   46   47
CONECT   14   48
CONECT   15   16   17   49
CONECT   16   50
CONECT   17   18   19   51
CONECT   18   52
CONECT   19   20   53
CONECT   20   21
CONECT   21   22   28   54
CONECT   22   23
CONECT   23   24   55   56
CONECT   24   25   26   28
CONECT   25   57
CONECT   26   27   58   59
CONECT   27   60
CONECT   28   29   61
CONECT   29   62
CONECT   30   31   31   63
CONECT   31   64
CONECT   32   33   33   38
CONECT   33   34   65
CONECT   34   35   35   66
CONECT   35   36   37
CONECT   36   67
CONECT   37   38   38   68
CONECT   38   39
CONECT   39   69
END

HMDB0040728
     RDKit          3D
Neolicuroside
 69 72  0  0  0  0  0  0  0  0999 V2000
    6.0297   -2.7401    2.3893 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7366   -2.2014    1.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5149   -1.5089    1.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8616   -0.8505    0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5592   -0.1727    0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9097   -0.1821    1.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6820    0.4789    1.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0848    1.1566    0.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041    1.7802    1.1003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8816    2.5162    0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0185    3.8512    0.5923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8656    4.5599   -0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7267    6.0380    0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0543    6.2840    1.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2761    4.1138    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8710    5.0497    0.9210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3157    2.7281    0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2196    2.7615    1.9937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2429    1.8720   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1746    0.6103    0.5095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3541   -0.4187   -0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2744   -1.2458   -0.5193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6335   -2.5499   -0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0114   -2.5874    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0021   -2.7449    1.6379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8123   -3.7099   -0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8802   -3.6417   -1.7194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5824   -1.2406   -0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3715   -1.4150   -1.2599 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537    1.1556   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9668    0.5069   -0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7113   -2.4383    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6427   -1.9892   -1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6387   -2.2685   -2.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7400   -3.0052   -1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7371   -3.2756   -2.6574 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8472   -3.4672   -0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8616   -3.2052    0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0600   -3.7050    1.7588 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519   -1.5074    2.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2520   -0.7582   -0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245   -0.7011    2.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2295    0.4268    2.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3669    2.5448   -0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6155    4.4931   -1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3153    6.6729   -0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6586    6.3010   -0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123    6.2457    1.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8352    4.2169   -0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7240    4.6509    1.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3131    2.3005    0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5406    1.8780    2.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4338    1.9097   -1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5190    0.0712   -1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5456   -3.1394   -1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9380   -3.0164    0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4456   -2.0138    2.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3530   -4.6703   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8433   -3.6657    0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7287   -4.0526   -2.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2283   -0.8582    0.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0064   -0.6416   -1.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3777    1.6517   -1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4704    0.5274   -1.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8145   -1.4045   -1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5478   -1.8921   -3.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4790   -2.5779   -2.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7233   -4.0659   -0.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7875   -3.8247    2.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 24 28  1  0
 28 29  1  0
  8 30  1  0
 30 31  2  0
  2 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 31  5  1  0
 38 32  1  0
 19 10  1  0
 28 21  1  0
  3 40  1  0
  4 41  1  0
  6 42  1  0
  7 43  1  0
 10 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  0
 21 54  1  0
 23 55  1  0
 23 56  1  0
 25 57  1  0
 26 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 29 62  1  0
 30 63  1  0
 31 64  1  0
 33 65  1  0
 34 66  1  0
 36 67  1  0
 37 68  1  0
 39 69  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Isoliquiritin apioside	HMDB
Licuraside	HMDB

Chemical Formula

C₂₆H₃₀O₁₃

Average Molecular Weight

550.5086

Monoisotopic Molecular Weight

550.168641046

IUPAC Name

(2E)-3-{4-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]phenyl}-1-(2,4-dihydroxyphenyl)prop-2-en-1-one

Traditional Name

licuroside

CAS Registry Number

120926-46-7

SMILES

OCC1OC(OC2=CC=C(\C=C\C(=O)C3=C(O)C=C(O)C=C3)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O

InChI Identifier

InChI=1S/C26H30O13/c27-10-19-20(32)21(33)22(39-25-23(34)26(35,11-28)12-36-25)24(38-19)37-15-5-1-13(2-6-15)3-8-17(30)16-7-4-14(29)9-18(16)31/h1-9,19-25,27-29,31-35H,10-12H2/b8-3+

InChI Key

VMMVZVPAYFZNBM-FPYGCLRLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glycosides

Alternative Parents

Substituents

Flavonoid o-glycoside
2'-hydroxychalcone
Linear 1,3-diarylpropanoid
Phenolic glycoside
Cinnamylphenol
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzoyl
Phenoxy compound
Phenol ether
Resorcinol
Styrene
Aryl ketone
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Oxane
Vinylogous acid
Alpha,beta-unsaturated ketone
Tetrahydrofuran
Tertiary alcohol
Acryloyl-group
Enone
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Acetal
Organooxygen compound
Alcohol
Primary alcohol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Chalcones and dihydrochalcones (LMPK12120023 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040728)
Cytoplasm (HMDB: HMDB0040728)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040728)

Source

Exogenous

Food

Food (HMDB: HMDB0040728)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0040728)

Not Available

Nutrient (HMDB: HMDB0040728)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	140 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	3574 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.63 g/L	ALOGPS
logP	-0.04	ALOGPS
logP	0.085	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	7.78	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	215.83 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	131.63 m³·mol⁻¹	ChemAxon
Polarizability	55.26 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	217.824	30932474
DeepCCS	[M-H]-	215.428	30932474
DeepCCS	[M-2H]-	248.313	30932474
DeepCCS	[M+Na]+	223.736	30932474
AllCCS	[M+H]+	224.4	32859911
AllCCS	[M+H-H2O]+	222.9	32859911
AllCCS	[M+NH4]+	225.8	32859911
AllCCS	[M+Na]+	226.2	32859911
AllCCS	[M-H]-	217.6	32859911
AllCCS	[M+Na-2H]-	219.6	32859911
AllCCS	[M+HCOO]-	221.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Neolicuroside	OCC1OC(OC2=CC=C(\C=C\C(=O)C3=C(O)C=C(O)C=C3)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O	5455.5	Standard polar	33892256
Neolicuroside	OCC1OC(OC2=CC=C(\C=C\C(=O)C3=C(O)C=C(O)C=C3)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O	4716.5	Standard non polar	33892256
Neolicuroside	OCC1OC(OC2=CC=C(\C=C\C(=O)C3=C(O)C=C(O)C=C3)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O	5059.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Neolicuroside,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O	4991.8	Semi standard non polar	33892256
Neolicuroside,1TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=CC=C1C(=O)/C=C/C1=CC=C(OC2OC(CO)C(O)C(O)C2OC2OCC(O)(CO)C2O)C=C1	4973.5	Semi standard non polar	33892256
Neolicuroside,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C(=O)/C=C/C2=CC=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)C=C2)C(O)=C1	4996.3	Semi standard non polar	33892256
Neolicuroside,1TMS,isomer #4	C[Si](C)(C)OC1(CO)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O)C=C4O)C=C3)OC(CO)C(O)C2O)C1O	5005.3	Semi standard non polar	33892256
Neolicuroside,1TMS,isomer #5	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O)C=C4O)C=C3)OC(CO)C(O)C2O)C1O	4968.5	Semi standard non polar	33892256
Neolicuroside,1TMS,isomer #6	C[Si](C)(C)OC1C(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O)C=C4O)C=C3)OC(CO)C(O)C2O)OCC1(O)CO	4999.3	Semi standard non polar	33892256
Neolicuroside,1TMS,isomer #7	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C1OC1OCC(O)(CO)C1O	4974.3	Semi standard non polar	33892256
Neolicuroside,1TMS,isomer #8	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C(OC2OCC(O)(CO)C2O)C1O	4962.7	Semi standard non polar	33892256
Neolicuroside,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O[Si](C)(C)C)C=C3O)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O	4911.7	Semi standard non polar	33892256
Neolicuroside,2TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=CC=C1C(=O)/C=C/C1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)(CO)C2O)C=C1	4867.9	Semi standard non polar	33892256
Neolicuroside,2TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=CC=C1C(=O)/C=C/C1=CC=C(OC2OC(CO)C(O)C(O)C2OC2OCC(CO)(O[Si](C)(C)C)C2O)C=C1	4905.4	Semi standard non polar	33892256
Neolicuroside,2TMS,isomer #12	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O)C=C4O[Si](C)(C)C)C=C3)OC(CO)C(O)C2O)C1O	4845.9	Semi standard non polar	33892256
Neolicuroside,2TMS,isomer #13	C[Si](C)(C)OC1=CC(O)=CC=C1C(=O)/C=C/C1=CC=C(OC2OC(CO)C(O)C(O)C2OC2OCC(O)(CO)C2O[Si](C)(C)C)C=C1	4893.4	Semi standard non polar	33892256
Neolicuroside,2TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C(=O)/C=C/C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OCC(O)(CO)C3O)C=C2)C(O)=C1	4882.4	Semi standard non polar	33892256
Neolicuroside,2TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C(=O)/C=C/C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OCC(O)(CO)C3O)C=C2)C(O)=C1	4898.3	Semi standard non polar	33892256
Neolicuroside,2TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C(=O)/C=C/C2=CC=C(OC3OC(CO)C(O)C(O)C3OC3OCC(CO)(O[Si](C)(C)C)C3O)C=C2)C(O)=C1	4921.4	Semi standard non polar	33892256
Neolicuroside,2TMS,isomer #17	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O[Si](C)(C)C)C=C4O)C=C3)OC(CO)C(O)C2O)C1O	4870.5	Semi standard non polar	33892256
Neolicuroside,2TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C(=O)/C=C/C2=CC=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O[Si](C)(C)C)C=C2)C(O)=C1	4912.8	Semi standard non polar	33892256
Neolicuroside,2TMS,isomer #19	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O)C=C4O)C=C3)OC(CO)C(O)C2O)C1O	4909.3	Semi standard non polar	33892256
Neolicuroside,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O[Si](C)(C)C)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O	4886.7	Semi standard non polar	33892256
Neolicuroside,2TMS,isomer #20	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C1O	4884.5	Semi standard non polar	33892256
Neolicuroside,2TMS,isomer #21	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C1OC1OCC(CO)(O[Si](C)(C)C)C1O	4895.2	Semi standard non polar	33892256
Neolicuroside,2TMS,isomer #22	C[Si](C)(C)OC1C(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O)C=C4O)C=C3)OC(CO)C(O)C2O)OCC1(CO)O[Si](C)(C)C	4918.2	Semi standard non polar	33892256
Neolicuroside,2TMS,isomer #23	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O)C=C4O)C=C3)OC(CO)C(O[Si](C)(C)C)C2O)C1O	4842.8	Semi standard non polar	33892256
Neolicuroside,2TMS,isomer #24	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O)C=C4O)C=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O	4851.8	Semi standard non polar	33892256
Neolicuroside,2TMS,isomer #25	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O)C=C4O)C=C3)OC(CO)C(O)C2O)C1O[Si](C)(C)C	4882.3	Semi standard non polar	33892256
Neolicuroside,2TMS,isomer #26	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C1O	4880.4	Semi standard non polar	33892256
Neolicuroside,2TMS,isomer #27	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C1OC1OCC(O)(CO)C1O[Si](C)(C)C	4890.6	Semi standard non polar	33892256
Neolicuroside,2TMS,isomer #28	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C(OC2OCC(O)(CO)C2O)C1O[Si](C)(C)C	4863.9	Semi standard non polar	33892256
Neolicuroside,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C1O	4913.9	Semi standard non polar	33892256
Neolicuroside,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C1O	4870.6	Semi standard non polar	33892256
Neolicuroside,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C1O	4906.6	Semi standard non polar	33892256
Neolicuroside,2TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C1O	4889.9	Semi standard non polar	33892256
Neolicuroside,2TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O[Si](C)(C)C	4895.4	Semi standard non polar	33892256
Neolicuroside,2TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C(=O)/C=C/C2=CC=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)C=C2)C(O[Si](C)(C)C)=C1	4885.5	Semi standard non polar	33892256
Neolicuroside,2TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=CC=C1C(=O)/C=C/C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)(CO)C2O)C=C1	4859.3	Semi standard non polar	33892256
Neolicuroside,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O	4780.4	Semi standard non polar	33892256
Neolicuroside,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O[Si](C)(C)C)C=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C1O	4774.9	Semi standard non polar	33892256
Neolicuroside,3TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O[Si](C)(C)C)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O[Si](C)(C)C	4792.9	Semi standard non polar	33892256
Neolicuroside,3TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C(OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C1O	4797.7	Semi standard non polar	33892256
Neolicuroside,3TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	4808.5	Semi standard non polar	33892256
Neolicuroside,3TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	4795.7	Semi standard non polar	33892256
Neolicuroside,3TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	4819.1	Semi standard non polar	33892256
Neolicuroside,3TMS,isomer #16	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	4766.8	Semi standard non polar	33892256
Neolicuroside,3TMS,isomer #17	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	4737.8	Semi standard non polar	33892256
Neolicuroside,3TMS,isomer #18	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	4761.4	Semi standard non polar	33892256
Neolicuroside,3TMS,isomer #19	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4783.5	Semi standard non polar	33892256
Neolicuroside,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O[Si](C)(C)C)C=C3O)C=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C1O	4819.2	Semi standard non polar	33892256
Neolicuroside,3TMS,isomer #20	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4811.8	Semi standard non polar	33892256
Neolicuroside,3TMS,isomer #21	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4803.9	Semi standard non polar	33892256
Neolicuroside,3TMS,isomer #22	C[Si](C)(C)OC1=CC=C(C(=O)/C=C/C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OCC(O)(CO)C3O)C=C2)C(O[Si](C)(C)C)=C1	4757.7	Semi standard non polar	33892256
Neolicuroside,3TMS,isomer #23	C[Si](C)(C)OC1=CC=C(C(=O)/C=C/C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OCC(O)(CO)C3O)C=C2)C(O[Si](C)(C)C)=C1	4759.7	Semi standard non polar	33892256
Neolicuroside,3TMS,isomer #24	C[Si](C)(C)OC1=CC=C(C(=O)/C=C/C2=CC=C(OC3OC(CO)C(O)C(O)C3OC3OCC(CO)(O[Si](C)(C)C)C3O)C=C2)C(O[Si](C)(C)C)=C1	4788.9	Semi standard non polar	33892256
Neolicuroside,3TMS,isomer #25	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)C=C3)OC(CO)C(O)C2O)C1O	4707.7	Semi standard non polar	33892256
Neolicuroside,3TMS,isomer #26	C[Si](C)(C)OC1=CC=C(C(=O)/C=C/C2=CC=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)=C1	4771.2	Semi standard non polar	33892256
Neolicuroside,3TMS,isomer #27	C[Si](C)(C)OC1=CC(O)=CC=C1C(=O)/C=C/C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O)(CO)C2O)C=C1	4755.3	Semi standard non polar	33892256
Neolicuroside,3TMS,isomer #28	C[Si](C)(C)OC1=CC(O)=CC=C1C(=O)/C=C/C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(CO)(O[Si](C)(C)C)C2O)C=C1	4781.5	Semi standard non polar	33892256
Neolicuroside,3TMS,isomer #29	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O)C=C4O[Si](C)(C)C)C=C3)OC(CO)C(O[Si](C)(C)C)C2O)C1O	4703.0	Semi standard non polar	33892256
Neolicuroside,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O[Si](C)(C)C)C=C3O)C=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C1O	4752.4	Semi standard non polar	33892256
Neolicuroside,3TMS,isomer #30	C[Si](C)(C)OC1=CC(O)=CC=C1C(=O)/C=C/C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)(CO)C2O[Si](C)(C)C)C=C1	4761.9	Semi standard non polar	33892256
Neolicuroside,3TMS,isomer #31	C[Si](C)(C)OC1=CC(O)=CC=C1C(=O)/C=C/C1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(CO)(O[Si](C)(C)C)C2O)C=C1	4782.8	Semi standard non polar	33892256
Neolicuroside,3TMS,isomer #32	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O)C=C4O[Si](C)(C)C)C=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O	4705.6	Semi standard non polar	33892256
Neolicuroside,3TMS,isomer #33	C[Si](C)(C)OC1=CC(O)=CC=C1C(=O)/C=C/C1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)(CO)C2O[Si](C)(C)C)C=C1	4764.5	Semi standard non polar	33892256
Neolicuroside,3TMS,isomer #34	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O)C=C4O[Si](C)(C)C)C=C3)OC(CO)C(O)C2O)C1O	4777.0	Semi standard non polar	33892256
Neolicuroside,3TMS,isomer #35	C[Si](C)(C)OC1=CC(O)=CC=C1C(=O)/C=C/C1=CC=C(OC2OC(CO)C(O)C(O)C2OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	4786.2	Semi standard non polar	33892256
Neolicuroside,3TMS,isomer #36	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O)C=C4O[Si](C)(C)C)C=C3)OC(CO)C(O)C2O)C1O[Si](C)(C)C	4727.9	Semi standard non polar	33892256
Neolicuroside,3TMS,isomer #37	C[Si](C)(C)OC1=CC=C(C(=O)/C=C/C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OCC(O)(CO)C3O)C=C2)C(O)=C1	4767.9	Semi standard non polar	33892256
Neolicuroside,3TMS,isomer #38	C[Si](C)(C)OC1=CC=C(C(=O)/C=C/C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OCC(CO)(O[Si](C)(C)C)C3O)C=C2)C(O)=C1	4800.8	Semi standard non polar	33892256
Neolicuroside,3TMS,isomer #39	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O[Si](C)(C)C)C=C4O)C=C3)OC(CO)C(O[Si](C)(C)C)C2O)C1O	4724.5	Semi standard non polar	33892256
Neolicuroside,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O[Si](C)(C)C)C=C3O)C=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C1O	4801.5	Semi standard non polar	33892256
Neolicuroside,3TMS,isomer #40	C[Si](C)(C)OC1=CC=C(C(=O)/C=C/C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OCC(O)(CO)C3O[Si](C)(C)C)C=C2)C(O)=C1	4781.3	Semi standard non polar	33892256
Neolicuroside,3TMS,isomer #41	C[Si](C)(C)OC1=CC=C(C(=O)/C=C/C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OCC(CO)(O[Si](C)(C)C)C3O)C=C2)C(O)=C1	4803.1	Semi standard non polar	33892256
Neolicuroside,3TMS,isomer #42	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O[Si](C)(C)C)C=C4O)C=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O	4726.8	Semi standard non polar	33892256
Neolicuroside,3TMS,isomer #43	C[Si](C)(C)OC1=CC=C(C(=O)/C=C/C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OCC(O)(CO)C3O[Si](C)(C)C)C=C2)C(O)=C1	4786.9	Semi standard non polar	33892256
Neolicuroside,3TMS,isomer #44	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O[Si](C)(C)C)C=C4O)C=C3)OC(CO)C(O)C2O)C1O	4778.9	Semi standard non polar	33892256
Neolicuroside,3TMS,isomer #45	C[Si](C)(C)OC1=CC=C(C(=O)/C=C/C2=CC=C(OC3OC(CO)C(O)C(O)C3OC3OCC(CO)(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2)C(O)=C1	4798.8	Semi standard non polar	33892256
Neolicuroside,3TMS,isomer #46	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O[Si](C)(C)C)C=C4O)C=C3)OC(CO)C(O)C2O)C1O[Si](C)(C)C	4742.8	Semi standard non polar	33892256
Neolicuroside,3TMS,isomer #47	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O)C=C4O)C=C3)OC(CO)C(O[Si](C)(C)C)C2O)C1O	4768.0	Semi standard non polar	33892256
Neolicuroside,3TMS,isomer #48	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O)C=C4O)C=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O	4764.5	Semi standard non polar	33892256
Neolicuroside,3TMS,isomer #49	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O)C=C4O)C=C3)OC(CO)C(O)C2O)C1O[Si](C)(C)C	4778.3	Semi standard non polar	33892256
Neolicuroside,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O[Si](C)(C)C)C=C3O)C=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C1O	4791.0	Semi standard non polar	33892256
Neolicuroside,3TMS,isomer #50	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	4776.2	Semi standard non polar	33892256
Neolicuroside,3TMS,isomer #51	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C1O[Si](C)(C)C	4772.1	Semi standard non polar	33892256
Neolicuroside,3TMS,isomer #52	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C1OC1OCC(CO)(O[Si](C)(C)C)C1O[Si](C)(C)C	4778.8	Semi standard non polar	33892256
Neolicuroside,3TMS,isomer #53	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O)C=C4O)C=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	4707.7	Semi standard non polar	33892256
Neolicuroside,3TMS,isomer #54	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O)C=C4O)C=C3)OC(CO)C(O[Si](C)(C)C)C2O)C1O[Si](C)(C)C	4736.3	Semi standard non polar	33892256
Neolicuroside,3TMS,isomer #55	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O)C=C4O)C=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O[Si](C)(C)C	4735.5	Semi standard non polar	33892256
Neolicuroside,3TMS,isomer #56	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C1O[Si](C)(C)C	4755.1	Semi standard non polar	33892256
Neolicuroside,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O[Si](C)(C)C)C=C3O)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O[Si](C)(C)C	4803.0	Semi standard non polar	33892256
Neolicuroside,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O[Si](C)(C)C)C=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C1O	4801.8	Semi standard non polar	33892256
Neolicuroside,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O[Si](C)(C)C)C=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C1O	4728.9	Semi standard non polar	33892256
Neolicuroside,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O[Si](C)(C)C)C=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C1O	4783.2	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)C=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C1O	4665.2	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O[Si](C)(C)C)C=C3O)C=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	4629.5	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O[Si](C)(C)C)C=C3O)C=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	4609.2	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O[Si](C)(C)C)C=C3O)C=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	4632.9	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O[Si](C)(C)C)C=C3O)C=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4658.2	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O[Si](C)(C)C)C=C3O)C=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4690.4	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O[Si](C)(C)C)C=C3O)C=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4702.4	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #16	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O[Si](C)(C)C)C=C2)C(OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C1O	4668.7	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #17	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O[Si](C)(C)C)C=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	4703.6	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #18	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O[Si](C)(C)C)C=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	4673.1	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #19	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O[Si](C)(C)C)C=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	4700.6	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)C=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C1O	4598.2	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #20	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O[Si](C)(C)C)C=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	4626.7	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #21	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O[Si](C)(C)C)C=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	4601.4	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #22	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O[Si](C)(C)C)C=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	4629.6	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #23	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O[Si](C)(C)C)C=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4657.5	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #24	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O[Si](C)(C)C)C=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4688.3	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #25	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O[Si](C)(C)C)C=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4701.4	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #26	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C(OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	4712.9	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #27	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C(OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	4668.2	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #28	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C(OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	4702.5	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #29	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4700.4	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)C=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C1O	4656.7	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #30	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4731.5	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #31	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4729.8	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #32	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4631.3	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #33	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4665.4	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #34	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4651.0	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #35	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4708.0	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #36	C[Si](C)(C)OC1=CC=C(C(=O)/C=C/C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OCC(O)(CO)C3O)C=C2)C(O[Si](C)(C)C)=C1	4620.4	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #37	C[Si](C)(C)OC1=CC=C(C(=O)/C=C/C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OCC(CO)(O[Si](C)(C)C)C3O)C=C2)C(O[Si](C)(C)C)=C1	4638.4	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #38	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)C=C3)OC(CO)C(O[Si](C)(C)C)C2O)C1O	4567.0	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #39	C[Si](C)(C)OC1=CC=C(C(=O)/C=C/C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OCC(O)(CO)C3O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)=C1	4616.7	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)C=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C1O	4640.6	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #40	C[Si](C)(C)OC1=CC=C(C(=O)/C=C/C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OCC(CO)(O[Si](C)(C)C)C3O)C=C2)C(O[Si](C)(C)C)=C1	4634.6	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #41	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)C=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O	4563.3	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #42	C[Si](C)(C)OC1=CC=C(C(=O)/C=C/C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OCC(O)(CO)C3O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)=C1	4618.6	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #43	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)C=C3)OC(CO)C(O)C2O)C1O	4631.6	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #44	C[Si](C)(C)OC1=CC=C(C(=O)/C=C/C2=CC=C(OC3OC(CO)C(O)C(O)C3OC3OCC(CO)(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)=C1	4675.4	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #45	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)C=C3)OC(CO)C(O)C2O)C1O[Si](C)(C)C	4590.6	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #46	C[Si](C)(C)OC1=CC(O)=CC=C1C(=O)/C=C/C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(CO)(O[Si](C)(C)C)C2O)C=C1	4648.9	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #47	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O)C=C4O[Si](C)(C)C)C=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	4564.3	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #48	C[Si](C)(C)OC1=CC(O)=CC=C1C(=O)/C=C/C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O)(CO)C2O[Si](C)(C)C)C=C1	4621.9	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #49	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O)C=C4O[Si](C)(C)C)C=C3)OC(CO)C(O[Si](C)(C)C)C2O)C1O	4626.7	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O[Si](C)(C)C	4666.1	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #50	C[Si](C)(C)OC1=CC(O)=CC=C1C(=O)/C=C/C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	4657.6	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #51	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O)C=C4O[Si](C)(C)C)C=C3)OC(CO)C(O[Si](C)(C)C)C2O)C1O[Si](C)(C)C	4574.6	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #52	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O)C=C4O[Si](C)(C)C)C=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O	4624.8	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #53	C[Si](C)(C)OC1=CC(O)=CC=C1C(=O)/C=C/C1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	4661.5	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #54	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O)C=C4O[Si](C)(C)C)C=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O[Si](C)(C)C	4570.9	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #55	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O)C=C4O[Si](C)(C)C)C=C3)OC(CO)C(O)C2O)C1O[Si](C)(C)C	4664.5	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #56	C[Si](C)(C)OC1=CC=C(C(=O)/C=C/C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OCC(CO)(O[Si](C)(C)C)C3O)C=C2)C(O)=C1	4653.2	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #57	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O[Si](C)(C)C)C=C4O)C=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	4572.2	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #58	C[Si](C)(C)OC1=CC=C(C(=O)/C=C/C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OCC(O)(CO)C3O[Si](C)(C)C)C=C2)C(O)=C1	4629.7	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #59	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O[Si](C)(C)C)C=C4O)C=C3)OC(CO)C(O[Si](C)(C)C)C2O)C1O	4627.3	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O[Si](C)(C)C)C=C3O)C=C2)C(OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C1O	4664.5	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #60	C[Si](C)(C)OC1=CC=C(C(=O)/C=C/C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OCC(CO)(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2)C(O)=C1	4664.1	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #61	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O[Si](C)(C)C)C=C4O)C=C3)OC(CO)C(O[Si](C)(C)C)C2O)C1O[Si](C)(C)C	4587.3	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #62	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O[Si](C)(C)C)C=C4O)C=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O	4624.3	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #63	C[Si](C)(C)OC1=CC=C(C(=O)/C=C/C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OCC(CO)(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2)C(O)=C1	4666.5	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #64	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O[Si](C)(C)C)C=C4O)C=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O[Si](C)(C)C	4582.4	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #65	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O[Si](C)(C)C)C=C4O)C=C3)OC(CO)C(O)C2O)C1O[Si](C)(C)C	4663.5	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #66	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O)C=C4O)C=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	4636.2	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #67	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O)C=C4O)C=C3)OC(CO)C(O[Si](C)(C)C)C2O)C1O[Si](C)(C)C	4652.5	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #68	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O)C=C4O)C=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O[Si](C)(C)C	4653.5	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #69	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O[Si](C)(C)C	4663.5	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O[Si](C)(C)C)C=C3O)C=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	4709.0	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #70	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O)C=C4O)C=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O[Si](C)(C)C	4591.7	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O[Si](C)(C)C)C=C3O)C=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	4677.1	Semi standard non polar	33892256
Neolicuroside,4TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O[Si](C)(C)C)C=C3O)C=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	4705.6	Semi standard non polar	33892256
Neolicuroside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O	5232.0	Semi standard non polar	33892256
Neolicuroside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC=C1C(=O)/C=C/C1=CC=C(OC2OC(CO)C(O)C(O)C2OC2OCC(O)(CO)C2O)C=C1	5203.1	Semi standard non polar	33892256
Neolicuroside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)/C=C/C2=CC=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)C=C2)C(O)=C1	5237.0	Semi standard non polar	33892256
Neolicuroside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1(CO)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O)C=C4O)C=C3)OC(CO)C(O)C2O)C1O	5252.5	Semi standard non polar	33892256
Neolicuroside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O)C=C4O)C=C3)OC(CO)C(O)C2O)C1O	5204.9	Semi standard non polar	33892256
Neolicuroside,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O)C=C4O)C=C3)OC(CO)C(O)C2O)OCC1(O)CO	5253.0	Semi standard non polar	33892256
Neolicuroside,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C1OC1OCC(O)(CO)C1O	5233.6	Semi standard non polar	33892256
Neolicuroside,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C(OC2OCC(O)(CO)C2O)C1O	5223.8	Semi standard non polar	33892256
Neolicuroside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O	5324.2	Semi standard non polar	33892256
Neolicuroside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC=C1C(=O)/C=C/C1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OCC(O)(CO)C2O)C=C1	5299.4	Semi standard non polar	33892256
Neolicuroside,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC=C1C(=O)/C=C/C1=CC=C(OC2OC(CO)C(O)C(O)C2OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C=C1	5311.4	Semi standard non polar	33892256
Neolicuroside,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O)C=C4O[Si](C)(C)C(C)(C)C)C=C3)OC(CO)C(O)C2O)C1O	5265.0	Semi standard non polar	33892256
Neolicuroside,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC=C1C(=O)/C=C/C1=CC=C(OC2OC(CO)C(O)C(O)C2OC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C=C1	5310.0	Semi standard non polar	33892256
Neolicuroside,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)/C=C/C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3OC3OCC(O)(CO)C3O)C=C2)C(O)=C1	5311.5	Semi standard non polar	33892256
Neolicuroside,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)/C=C/C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OCC(O)(CO)C3O)C=C2)C(O)=C1	5336.5	Semi standard non polar	33892256
Neolicuroside,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)/C=C/C2=CC=C(OC3OC(CO)C(O)C(O)C3OC3OCC(CO)(O[Si](C)(C)C(C)(C)C)C3O)C=C2)C(O)=C1	5351.4	Semi standard non polar	33892256
Neolicuroside,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O)C=C3)OC(CO)C(O)C2O)C1O	5303.8	Semi standard non polar	33892256
Neolicuroside,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)/C=C/C2=CC=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O[Si](C)(C)C(C)(C)C)C=C2)C(O)=C1	5338.2	Semi standard non polar	33892256
Neolicuroside,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OCC1(O[Si](C)(C)C(C)(C)C)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O)C=C4O)C=C3)OC(CO)C(O)C2O)C1O	5317.7	Semi standard non polar	33892256
Neolicuroside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O[Si](C)(C)C(C)(C)C)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O	5298.8	Semi standard non polar	33892256
Neolicuroside,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C(OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C1O	5316.2	Semi standard non polar	33892256
Neolicuroside,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C1OC1OCC(CO)(O[Si](C)(C)C(C)(C)C)C1O	5335.8	Semi standard non polar	33892256
Neolicuroside,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1C(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O)C=C4O)C=C3)OC(CO)C(O)C2O)OCC1(CO)O[Si](C)(C)C(C)(C)C	5344.2	Semi standard non polar	33892256
Neolicuroside,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O)C=C4O)C=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C1O	5266.0	Semi standard non polar	33892256
Neolicuroside,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O)C=C4O)C=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C1O	5284.1	Semi standard non polar	33892256
Neolicuroside,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O)C=C4O)C=C3)OC(CO)C(O)C2O)C1O[Si](C)(C)C(C)(C)C	5305.0	Semi standard non polar	33892256
Neolicuroside,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C1O	5319.4	Semi standard non polar	33892256
Neolicuroside,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C1OC1OCC(O)(CO)C1O[Si](C)(C)C(C)(C)C	5340.3	Semi standard non polar	33892256
Neolicuroside,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C(OC2OCC(O)(CO)C2O)C1O[Si](C)(C)C(C)(C)C	5316.4	Semi standard non polar	33892256
Neolicuroside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C(OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	5321.1	Semi standard non polar	33892256
Neolicuroside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C(OC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	5284.1	Semi standard non polar	33892256
Neolicuroside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	5331.7	Semi standard non polar	33892256
Neolicuroside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	5328.1	Semi standard non polar	33892256
Neolicuroside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	5328.0	Semi standard non polar	33892256
Neolicuroside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)/C=C/C2=CC=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)C=C2)C(O[Si](C)(C)C(C)(C)C)=C1	5297.9	Semi standard non polar	33892256
Neolicuroside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC=C1C(=O)/C=C/C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC2OCC(O)(CO)C2O)C=C1	5285.0	Semi standard non polar	33892256
Neolicuroside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O	5383.0	Semi standard non polar	33892256
Neolicuroside,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O[Si](C)(C)C(C)(C)C)C=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	5373.0	Semi standard non polar	33892256
Neolicuroside,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O[Si](C)(C)C(C)(C)C)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	5376.2	Semi standard non polar	33892256
Neolicuroside,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C(OC2OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	5375.4	Semi standard non polar	33892256
Neolicuroside,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C(OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	5379.7	Semi standard non polar	33892256
Neolicuroside,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C(OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	5384.4	Semi standard non polar	33892256
Neolicuroside,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C(OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	5389.7	Semi standard non polar	33892256
Neolicuroside,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C(OC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	5373.9	Semi standard non polar	33892256
Neolicuroside,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C(OC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	5367.9	Semi standard non polar	33892256
Neolicuroside,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C(OC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	5370.0	Semi standard non polar	33892256
Neolicuroside,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5400.0	Semi standard non polar	33892256
Neolicuroside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O)C=C2)C(OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	5409.2	Semi standard non polar	33892256
Neolicuroside,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5406.8	Semi standard non polar	33892256
Neolicuroside,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5418.5	Semi standard non polar	33892256
Neolicuroside,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)/C=C/C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3OC3OCC(O)(CO)C3O)C=C2)C(O[Si](C)(C)C(C)(C)C)=C1	5357.8	Semi standard non polar	33892256
Neolicuroside,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)/C=C/C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OCC(O)(CO)C3O)C=C2)C(O[Si](C)(C)C(C)(C)C)=C1	5378.2	Semi standard non polar	33892256
Neolicuroside,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)/C=C/C2=CC=C(OC3OC(CO)C(O)C(O)C3OC3OCC(CO)(O[Si](C)(C)C(C)(C)C)C3O)C=C2)C(O[Si](C)(C)C(C)(C)C)=C1	5392.5	Semi standard non polar	33892256
Neolicuroside,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O[Si](C)(C)C(C)(C)C)C=C3)OC(CO)C(O)C2O)C1O	5362.3	Semi standard non polar	33892256
Neolicuroside,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)/C=C/C2=CC=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)=C1	5385.6	Semi standard non polar	33892256
Neolicuroside,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC=C1C(=O)/C=C/C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2OC2OCC(O)(CO)C2O)C=C1	5353.8	Semi standard non polar	33892256
Neolicuroside,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC=C1C(=O)/C=C/C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C=C1	5346.8	Semi standard non polar	33892256
Neolicuroside,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O)C=C4O[Si](C)(C)C(C)(C)C)C=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C1O	5313.3	Semi standard non polar	33892256
Neolicuroside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O)C=C2)C(OC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	5390.2	Semi standard non polar	33892256
Neolicuroside,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC=C1C(=O)/C=C/C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C=C1	5347.9	Semi standard non polar	33892256
Neolicuroside,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC=C1C(=O)/C=C/C1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C=C1	5365.2	Semi standard non polar	33892256
Neolicuroside,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O)C=C4O[Si](C)(C)C(C)(C)C)C=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C1O	5334.5	Semi standard non polar	33892256
Neolicuroside,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC=C1C(=O)/C=C/C1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C=C1	5367.6	Semi standard non polar	33892256
Neolicuroside,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OCC1(O[Si](C)(C)C(C)(C)C)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O)C=C4O[Si](C)(C)C(C)(C)C)C=C3)OC(CO)C(O)C2O)C1O	5360.6	Semi standard non polar	33892256
Neolicuroside,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC=C1C(=O)/C=C/C1=CC=C(OC2OC(CO)C(O)C(O)C2OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	5366.4	Semi standard non polar	33892256
Neolicuroside,3TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O)C=C4O[Si](C)(C)C(C)(C)C)C=C3)OC(CO)C(O)C2O)C1O[Si](C)(C)C(C)(C)C	5344.4	Semi standard non polar	33892256
Neolicuroside,3TBDMS,isomer #37	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)/C=C/C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3OC3OCC(O)(CO)C3O)C=C2)C(O)=C1	5384.4	Semi standard non polar	33892256
Neolicuroside,3TBDMS,isomer #38	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)/C=C/C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3OC3OCC(CO)(O[Si](C)(C)C(C)(C)C)C3O)C=C2)C(O)=C1	5399.0	Semi standard non polar	33892256
Neolicuroside,3TBDMS,isomer #39	CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O)C=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C1O	5364.7	Semi standard non polar	33892256
Neolicuroside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O)C=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	5411.3	Semi standard non polar	33892256
Neolicuroside,3TBDMS,isomer #40	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)/C=C/C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3OC3OCC(O)(CO)C3O[Si](C)(C)C(C)(C)C)C=C2)C(O)=C1	5389.3	Semi standard non polar	33892256
Neolicuroside,3TBDMS,isomer #41	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)/C=C/C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OCC(CO)(O[Si](C)(C)C(C)(C)C)C3O)C=C2)C(O)=C1	5415.4	Semi standard non polar	33892256
Neolicuroside,3TBDMS,isomer #42	CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O)C=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C1O	5384.2	Semi standard non polar	33892256
Neolicuroside,3TBDMS,isomer #43	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)/C=C/C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OCC(O)(CO)C3O[Si](C)(C)C(C)(C)C)C=C2)C(O)=C1	5412.7	Semi standard non polar	33892256
Neolicuroside,3TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OCC1(O[Si](C)(C)C(C)(C)C)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O)C=C3)OC(CO)C(O)C2O)C1O	5401.1	Semi standard non polar	33892256
Neolicuroside,3TBDMS,isomer #45	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)/C=C/C2=CC=C(OC3OC(CO)C(O)C(O)C3OC3OCC(CO)(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C2)C(O)=C1	5413.9	Semi standard non polar	33892256
Neolicuroside,3TBDMS,isomer #46	CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O)C=C3)OC(CO)C(O)C2O)C1O[Si](C)(C)C(C)(C)C	5388.9	Semi standard non polar	33892256
Neolicuroside,3TBDMS,isomer #47	CC(C)(C)[Si](C)(C)OCC1(O[Si](C)(C)C(C)(C)C)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O)C=C4O)C=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C1O	5347.6	Semi standard non polar	33892256
Neolicuroside,3TBDMS,isomer #48	CC(C)(C)[Si](C)(C)OCC1(O[Si](C)(C)C(C)(C)C)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O)C=C4O)C=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C1O	5364.4	Semi standard non polar	33892256
Neolicuroside,3TBDMS,isomer #49	CC(C)(C)[Si](C)(C)OCC1(O[Si](C)(C)C(C)(C)C)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O)C=C4O)C=C3)OC(CO)C(O)C2O)C1O[Si](C)(C)C(C)(C)C	5378.1	Semi standard non polar	33892256
Neolicuroside,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O)C=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	5410.8	Semi standard non polar	33892256
Neolicuroside,3TBDMS,isomer #50	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C(OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1O	5364.4	Semi standard non polar	33892256
Neolicuroside,3TBDMS,isomer #51	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C(OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C1O[Si](C)(C)C(C)(C)C	5363.3	Semi standard non polar	33892256
Neolicuroside,3TBDMS,isomer #52	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C1OC1OCC(CO)(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5382.9	Semi standard non polar	33892256
Neolicuroside,3TBDMS,isomer #53	CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O)C=C4O)C=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1O	5331.0	Semi standard non polar	33892256
Neolicuroside,3TBDMS,isomer #54	CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O)C=C4O)C=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C1O[Si](C)(C)C(C)(C)C	5340.2	Semi standard non polar	33892256
Neolicuroside,3TBDMS,isomer #55	CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC=C(/C=C/C(=O)C4=CC=C(O)C=C4O)C=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5360.1	Semi standard non polar	33892256
Neolicuroside,3TBDMS,isomer #56	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O)C=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5373.1	Semi standard non polar	33892256
Neolicuroside,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	5408.1	Semi standard non polar	33892256
Neolicuroside,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O[Si](C)(C)C(C)(C)C)C=C2)C(OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	5365.1	Semi standard non polar	33892256
Neolicuroside,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O[Si](C)(C)C(C)(C)C)C=C2)C(OC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	5344.5	Semi standard non polar	33892256
Neolicuroside,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)C3=CC=C(O)C=C3O[Si](C)(C)C(C)(C)C)C=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	5374.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Neolicuroside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0g59-7440490000-28582a21e81862de4313	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neolicuroside GC-MS (2 TMS) - 70eV, Positive	splash10-01zi-9201006000-b2b94a5e22d11d0974d1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neolicuroside GC-MS ("Neolicuroside,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neolicuroside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neolicuroside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neolicuroside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neolicuroside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neolicuroside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neolicuroside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neolicuroside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neolicuroside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neolicuroside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neolicuroside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neolicuroside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neolicuroside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neolicuroside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neolicuroside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neolicuroside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neolicuroside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neolicuroside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neolicuroside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neolicuroside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neolicuroside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neolicuroside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neolicuroside GC-MS (TMS_2_15) - 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 - Neolicuroside 10V, Positive-QTOF	splash10-0pc0-0390850000-acc7682eb7468d09cb38	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neolicuroside 20V, Positive-QTOF	splash10-0a4r-0490200000-af517c1947fc75193f3b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neolicuroside 40V, Positive-QTOF	splash10-0a4i-2970100000-07cb013bc1fd4707696e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neolicuroside 10V, Negative-QTOF	splash10-0002-0663390000-1b76fef845ed75caf014	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neolicuroside 20V, Negative-QTOF	splash10-0aos-0962120000-e9e60cc11d02422fe418	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neolicuroside 40V, Negative-QTOF	splash10-0a4i-2950000000-35a818e22e9dbd3a5f9b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neolicuroside 10V, Positive-QTOF	splash10-0udi-0170090000-db1392fd73185d9f9098	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neolicuroside 20V, Positive-QTOF	splash10-0udi-0643970000-f54cd411793b8ef628c2	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neolicuroside 40V, Positive-QTOF	splash10-0551-5900310000-316a298602ea1b675d7c	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neolicuroside 10V, Negative-QTOF	splash10-0002-0120090000-2ad7822ec6d2298777fa	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neolicuroside 20V, Negative-QTOF	splash10-0532-4922530000-d48b1fc8418525ff8b8f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neolicuroside 40V, Negative-QTOF	splash10-014i-0930000000-d006fe3e2cc776b047fd	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹H 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

FDB020536

KNApSAcK ID

C00033064

Chemspider ID

4977421

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6475724

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1885871

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 Neolicuroside (HMDB0040728)

MOL for HMDB0040728 (Neolicuroside)

3D MOL for HMDB0040728 (Neolicuroside)

3D SDF for HMDB0040728 (Neolicuroside)

3D-SDF for HMDB0040728 (Neolicuroside)

PDB for HMDB0040728 (Neolicuroside)

3D PDB for HMDB0040728 (Neolicuroside)

SMILES for HMDB0040728 (Neolicuroside)

INCHI for HMDB0040728 (Neolicuroside)

Structure for HMDB0040728 (Neolicuroside)

3D Structure for HMDB0040728 (Neolicuroside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra