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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:30:56 UTC

Update Date

2022-03-07 02:52:11 UTC

HMDB ID

HMDB0029523

Secondary Accession Numbers

HMDB29523

Metabolite Identification

Common Name

Neohesperidose

Description

Neohesperidose, also known as sophorabiose, belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Based on a literature review a significant number of articles have been published on Neohesperidose.

Structure

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

HMDB0029523
     RDKit          3D
Neohesperidose
 44 45  0  0  0  0  0  0  0  0999 V2000
   -3.6305   -0.9967    2.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0626   -0.3599    0.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384    0.4042    1.2729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1914    0.6399    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3150   -0.4284   -0.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0088   -0.0842    0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6767   -0.7517    1.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8552   -0.5635    2.4187 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9119   -0.1269    1.4963 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7349   -0.4644    0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1758   -0.0863    0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6616   -0.7349    1.8037 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2119    0.2712   -0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0502    0.2220   -1.8760 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359   -0.3328   -1.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3368    0.2699   -2.2282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709    0.7949   -1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7920   -0.3276   -1.9521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4241    1.0457   -0.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7353    2.4020   -1.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0261    0.6519    0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2871    0.0837    0.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3309   -2.0829    2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1717   -0.5721    3.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7321   -0.9877    2.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7559   -1.0986    0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5872    1.5524    0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0398    1.0136    0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8941   -1.8254    1.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889    0.1476    3.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6581   -1.5471    0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7553   -0.3562   -0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2553    1.0160    0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9727   -1.3666    2.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0271    1.3296   -0.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2451   -0.6944   -2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110   -1.4345   -1.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628   -0.4089   -2.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350    1.6476   -1.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9016   -0.0912   -2.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0017    0.4975   -1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0335    2.8267   -0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0995    1.5466    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2472   -0.6404   -0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  4 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21  2  1  0
 15  6  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  4 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
M  END

  Mrv1652304291919362D          

 22 23  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
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13  2  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 11  1  0  0  0  0
 20  3  1  0  0  0  0
 20 12  1  0  0  0  0
 21  4  1  0  0  0  0
 21 11  1  0  0  0  0
 22 10  1  0  0  0  0
 22 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029523

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O10/c1-3-5(14)7(16)9(18)12(20-3)22-10-8(17)6(15)4(2-13)21-11(10)19/h3-19H,2H2,1H3

> <INCHI_KEY>
VSRVRBXGIRFARR-UHFFFAOYSA-N

> <FORMULA>
C12H22O10

> <MOLECULAR_WEIGHT>
326.2971

> <EXACT_MASS>
326.121296924

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
30.802829237757145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-6-{[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.45

> <JCHEM_LOGP>
-3.6564648969999993

> <ALOGPS_LOGS>
0.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.166050943143231

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.269028750173673

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810794307149777

> <JCHEM_POLAR_SURFACE_AREA>
169.29999999999998

> <JCHEM_REFRACTIVITY>
66.79299999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.86e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
neohesperidose

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029523
     RDKit          3D
Neohesperidose
 44 45  0  0  0  0  0  0  0  0999 V2000
   -3.6305   -0.9967    2.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0626   -0.3599    0.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384    0.4042    1.2729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1914    0.6399    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3150   -0.4284   -0.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0088   -0.0842    0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6767   -0.7517    1.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8552   -0.5635    2.4187 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9119   -0.1269    1.4963 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7349   -0.4644    0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1758   -0.0863    0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6616   -0.7349    1.8037 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2119    0.2712   -0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0502    0.2220   -1.8760 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359   -0.3328   -1.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3368    0.2699   -2.2282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709    0.7949   -1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7920   -0.3276   -1.9521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4241    1.0457   -0.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7353    2.4020   -1.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0261    0.6519    0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2871    0.0837    0.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3309   -2.0829    2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1717   -0.5721    3.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7321   -0.9877    2.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7559   -1.0986    0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5872    1.5524    0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0398    1.0136    0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8941   -1.8254    1.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889    0.1476    3.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6581   -1.5471    0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7553   -0.3562   -0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2553    1.0160    0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9727   -1.3666    2.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0271    1.3296   -0.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2451   -0.6944   -2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110   -1.4345   -1.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628   -0.4089   -2.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350    1.6476   -1.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9016   -0.0912   -2.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0017    0.4975   -1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0335    2.8267   -0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0995    1.5466    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2472   -0.6404   -0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  4 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21  2  1  0
 15  6  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  4 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
M  END

HEADER    PROTEIN                                 29-APR-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-19         0                                  
HETATM    1  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4   13                                                       
CONECT    3    1    5   20                                                  
CONECT    4    2    6   21                                                  
CONECT    5    3    7   14                                                  
CONECT    6    4    8   15                                                  
CONECT    7    5    9   16                                                  
CONECT    8    6   10   17                                                  
CONECT    9    7   12   18                                                  
CONECT   10    8   11   22                                                  
CONECT   11   10   19   21                                                  
CONECT   12    9   20   22                                                  
CONECT   13    2                                                            
CONECT   14    5                                                            
CONECT   15    6                                                            
CONECT   16    7                                                            
CONECT   17    8                                                            
CONECT   18    9                                                            
CONECT   19   11                                                            
CONECT   20    3   12                                                       
CONECT   21    4   11                                                       
CONECT   22   10   12                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0029523
HETATM    1  C1  UNL     1      -3.630  -0.997   2.179  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.063  -0.360   0.957  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.938   0.404   1.273  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.191   0.640   0.131  1.00  0.00           C  
HETATM    5  O2  UNL     1      -0.315  -0.428  -0.007  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.009  -0.084   0.137  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.677  -0.752   1.311  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.855  -0.563   2.419  1.00  0.00           O  
HETATM    9  O4  UNL     1       2.912  -0.127   1.496  1.00  0.00           O  
HETATM   10  C6  UNL     1       3.735  -0.464   0.418  1.00  0.00           C  
HETATM   11  C7  UNL     1       5.176  -0.086   0.688  1.00  0.00           C  
HETATM   12  O5  UNL     1       5.662  -0.735   1.804  1.00  0.00           O  
HETATM   13  C8  UNL     1       3.212   0.271  -0.785  1.00  0.00           C  
HETATM   14  O6  UNL     1       4.050   0.222  -1.876  1.00  0.00           O  
HETATM   15  C9  UNL     1       1.836  -0.333  -1.097  1.00  0.00           C  
HETATM   16  O7  UNL     1       1.337   0.270  -2.228  1.00  0.00           O  
HETATM   17  C10 UNL     1      -1.971   0.795  -1.118  1.00  0.00           C  
HETATM   18  O8  UNL     1      -1.792  -0.328  -1.952  1.00  0.00           O  
HETATM   19  C11 UNL     1      -3.424   1.046  -0.980  1.00  0.00           C  
HETATM   20  O9  UNL     1      -3.735   2.402  -1.199  1.00  0.00           O  
HETATM   21  C12 UNL     1      -4.026   0.652   0.325  1.00  0.00           C  
HETATM   22  O10 UNL     1      -5.287   0.084   0.168  1.00  0.00           O  
HETATM   23  H1  UNL     1      -3.331  -2.083   2.156  1.00  0.00           H  
HETATM   24  H2  UNL     1      -3.172  -0.572   3.086  1.00  0.00           H  
HETATM   25  H3  UNL     1      -4.732  -0.988   2.218  1.00  0.00           H  
HETATM   26  H4  UNL     1      -2.756  -1.099   0.190  1.00  0.00           H  
HETATM   27  H5  UNL     1      -0.587   1.552   0.332  1.00  0.00           H  
HETATM   28  H6  UNL     1       1.040   1.014   0.336  1.00  0.00           H  
HETATM   29  H7  UNL     1       1.894  -1.825   1.137  1.00  0.00           H  
HETATM   30  H8  UNL     1       1.189   0.148   3.020  1.00  0.00           H  
HETATM   31  H9  UNL     1       3.658  -1.547   0.199  1.00  0.00           H  
HETATM   32  H10 UNL     1       5.755  -0.356  -0.222  1.00  0.00           H  
HETATM   33  H11 UNL     1       5.255   1.016   0.787  1.00  0.00           H  
HETATM   34  H12 UNL     1       4.973  -1.367   2.142  1.00  0.00           H  
HETATM   35  H13 UNL     1       3.027   1.330  -0.478  1.00  0.00           H  
HETATM   36  H14 UNL     1       4.245  -0.694  -2.129  1.00  0.00           H  
HETATM   37  H15 UNL     1       2.011  -1.435  -1.239  1.00  0.00           H  
HETATM   38  H16 UNL     1       1.263  -0.409  -2.950  1.00  0.00           H  
HETATM   39  H17 UNL     1      -1.535   1.648  -1.720  1.00  0.00           H  
HETATM   40  H18 UNL     1      -1.902  -0.091  -2.904  1.00  0.00           H  
HETATM   41  H19 UNL     1      -4.002   0.497  -1.783  1.00  0.00           H  
HETATM   42  H20 UNL     1      -4.034   2.827  -0.374  1.00  0.00           H  
HETATM   43  H21 UNL     1      -4.100   1.547   0.975  1.00  0.00           H  
HETATM   44  H22 UNL     1      -5.247  -0.640  -0.506  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   21   26
CONECT    3    4
CONECT    4    5   17   27
CONECT    5    6
CONECT    6    7   15   28
CONECT    7    8    9   29
CONECT    8   30
CONECT    9   10
CONECT   10   11   13   31
CONECT   11   12   32   33
CONECT   12   34
CONECT   13   14   15   35
CONECT   14   36
CONECT   15   16   37
CONECT   16   38
CONECT   17   18   19   39
CONECT   18   40
CONECT   19   20   21   41
CONECT   20   42
CONECT   21   22   43
CONECT   22   44
END

HMDB0029523
     RDKit          3D
Neohesperidose
 44 45  0  0  0  0  0  0  0  0999 V2000
   -3.6305   -0.9967    2.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0626   -0.3599    0.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384    0.4042    1.2729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1914    0.6399    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3150   -0.4284   -0.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0088   -0.0842    0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6767   -0.7517    1.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8552   -0.5635    2.4187 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9119   -0.1269    1.4963 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7349   -0.4644    0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1758   -0.0863    0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6616   -0.7349    1.8037 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2119    0.2712   -0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0502    0.2220   -1.8760 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359   -0.3328   -1.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3368    0.2699   -2.2282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709    0.7949   -1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7920   -0.3276   -1.9521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4241    1.0457   -0.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7353    2.4020   -1.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0261    0.6519    0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2871    0.0837    0.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3309   -2.0829    2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1717   -0.5721    3.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7321   -0.9877    2.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7559   -1.0986    0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5872    1.5524    0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0398    1.0136    0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8941   -1.8254    1.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889    0.1476    3.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6581   -1.5471    0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7553   -0.3562   -0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2553    1.0160    0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9727   -1.3666    2.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0271    1.3296   -0.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2451   -0.6944   -2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110   -1.4345   -1.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628   -0.4089   -2.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350    1.6476   -1.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9016   -0.0912   -2.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0017    0.4975   -1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0335    2.8267   -0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0995    1.5466    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2472   -0.6404   -0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  4 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21  2  1  0
 15  6  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  4 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-O-(6-Deoxy-a-L-mannopyranosyl)-D-glucose, 9ci	HMDB
2-O-alpha-L-Rhamnopyranosyl-D-glucopyranose	HMDB
Sophorabiose	HMDB

Chemical Formula

C₁₂H₂₂O₁₀

Average Molecular Weight

326.2971

Monoisotopic Molecular Weight

326.121296924

IUPAC Name

2-methyl-6-{[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol

Traditional Name

neohesperidose

CAS Registry Number

17074-02-1

SMILES

CC1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C12H22O10/c1-3-5(14)7(16)9(18)12(20-3)22-10-8(17)6(15)4(2-13)21-11(10)19/h3-19H,2H2,1H3

InChI Key

VSRVRBXGIRFARR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

O-glycosyl compound
Disaccharide
Oxane
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	191 - 192 °C	Not Available
Boiling Point	633.90 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	1000000 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	-0.440 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	486 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-3.7	ChemAxon
logS	0.17	ALOGPS
pKa (Strongest Acidic)	11.27	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	169.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	66.79 m³·mol⁻¹	ChemAxon
Polarizability	30.8 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	172.731	31661259
DarkChem	[M-H]-	167.998	31661259
DeepCCS	[M+H]+	170.7	30932474
DeepCCS	[M-H]-	168.342	30932474
DeepCCS	[M-2H]-	201.389	30932474
DeepCCS	[M+Na]+	176.793	30932474
AllCCS	[M+H]+	176.1	32859911
AllCCS	[M+H-H2O]+	173.1	32859911
AllCCS	[M+NH4]+	179.0	32859911
AllCCS	[M+Na]+	179.8	32859911
AllCCS	[M-H]-	173.3	32859911
AllCCS	[M+Na-2H]-	173.1	32859911
AllCCS	[M+HCOO]-	172.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Neohesperidose	CC1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(O)C1O	4571.0	Standard polar	33892256
Neohesperidose	CC1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(O)C1O	3204.8	Standard non polar	33892256
Neohesperidose	CC1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(O)C1O	2717.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Neohesperidose,1TMS,isomer #1	CC1OC(OC2C(O[Si](C)(C)C)OC(CO)C(O)C2O)C(O)C(O)C1O	2836.4	Semi standard non polar	33892256
Neohesperidose,1TMS,isomer #2	CC1OC(OC2C(O)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	2841.2	Semi standard non polar	33892256
Neohesperidose,1TMS,isomer #3	CC1OC(OC2C(O)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	2839.2	Semi standard non polar	33892256
Neohesperidose,1TMS,isomer #4	CC1OC(OC2C(O)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	2845.3	Semi standard non polar	33892256
Neohesperidose,1TMS,isomer #5	CC1OC(OC2C(O)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	2838.2	Semi standard non polar	33892256
Neohesperidose,1TMS,isomer #6	CC1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	2819.4	Semi standard non polar	33892256
Neohesperidose,1TMS,isomer #7	CC1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	2859.2	Semi standard non polar	33892256
Neohesperidose,2TMS,isomer #1	CC1OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	2806.0	Semi standard non polar	33892256
Neohesperidose,2TMS,isomer #10	CC1OC(OC2C(O)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	2782.5	Semi standard non polar	33892256
Neohesperidose,2TMS,isomer #11	CC1OC(OC2C(O)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	2814.8	Semi standard non polar	33892256
Neohesperidose,2TMS,isomer #12	CC1OC(OC2C(O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	2810.3	Semi standard non polar	33892256
Neohesperidose,2TMS,isomer #13	CC1OC(OC2C(O)OC(CO)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	2790.9	Semi standard non polar	33892256
Neohesperidose,2TMS,isomer #14	CC1OC(OC2C(O)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	2769.0	Semi standard non polar	33892256
Neohesperidose,2TMS,isomer #15	CC1OC(OC2C(O)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	2803.0	Semi standard non polar	33892256
Neohesperidose,2TMS,isomer #16	CC1OC(OC2C(O)OC(CO)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2791.8	Semi standard non polar	33892256
Neohesperidose,2TMS,isomer #17	CC1OC(OC2C(O)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2773.1	Semi standard non polar	33892256
Neohesperidose,2TMS,isomer #18	CC1OC(OC2C(O)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2807.8	Semi standard non polar	33892256
Neohesperidose,2TMS,isomer #19	CC1OC(OC2C(O)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2807.4	Semi standard non polar	33892256
Neohesperidose,2TMS,isomer #2	CC1OC(OC2C(O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	2801.3	Semi standard non polar	33892256
Neohesperidose,2TMS,isomer #20	CC1OC(OC2C(O)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2803.2	Semi standard non polar	33892256
Neohesperidose,2TMS,isomer #21	CC1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2814.8	Semi standard non polar	33892256
Neohesperidose,2TMS,isomer #3	CC1OC(OC2C(O[Si](C)(C)C)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	2797.4	Semi standard non polar	33892256
Neohesperidose,2TMS,isomer #4	CC1OC(OC2C(O[Si](C)(C)C)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	2807.6	Semi standard non polar	33892256
Neohesperidose,2TMS,isomer #5	CC1OC(OC2C(O[Si](C)(C)C)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	2784.8	Semi standard non polar	33892256
Neohesperidose,2TMS,isomer #6	CC1OC(OC2C(O[Si](C)(C)C)OC(CO)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	2817.7	Semi standard non polar	33892256
Neohesperidose,2TMS,isomer #7	CC1OC(OC2C(O)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	2805.3	Semi standard non polar	33892256
Neohesperidose,2TMS,isomer #8	CC1OC(OC2C(O)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	2799.4	Semi standard non polar	33892256
Neohesperidose,2TMS,isomer #9	CC1OC(OC2C(O)OC(CO[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	2803.7	Semi standard non polar	33892256
Neohesperidose,3TMS,isomer #1	CC1OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	2809.8	Semi standard non polar	33892256
Neohesperidose,3TMS,isomer #10	CC1OC(OC2C(O[Si](C)(C)C)OC(CO)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2812.7	Semi standard non polar	33892256
Neohesperidose,3TMS,isomer #11	CC1OC(OC2C(O[Si](C)(C)C)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2785.1	Semi standard non polar	33892256
Neohesperidose,3TMS,isomer #12	CC1OC(OC2C(O[Si](C)(C)C)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2812.5	Semi standard non polar	33892256
Neohesperidose,3TMS,isomer #13	CC1OC(OC2C(O[Si](C)(C)C)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2829.9	Semi standard non polar	33892256
Neohesperidose,3TMS,isomer #14	CC1OC(OC2C(O[Si](C)(C)C)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2828.4	Semi standard non polar	33892256
Neohesperidose,3TMS,isomer #15	CC1OC(OC2C(O[Si](C)(C)C)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2830.8	Semi standard non polar	33892256
Neohesperidose,3TMS,isomer #16	CC1OC(OC2C(O)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	2824.0	Semi standard non polar	33892256
Neohesperidose,3TMS,isomer #17	CC1OC(OC2C(O)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	2816.7	Semi standard non polar	33892256
Neohesperidose,3TMS,isomer #18	CC1OC(OC2C(O)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	2786.6	Semi standard non polar	33892256
Neohesperidose,3TMS,isomer #19	CC1OC(OC2C(O)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	2813.7	Semi standard non polar	33892256
Neohesperidose,3TMS,isomer #2	CC1OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	2793.1	Semi standard non polar	33892256
Neohesperidose,3TMS,isomer #20	CC1OC(OC2C(O)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2802.0	Semi standard non polar	33892256
Neohesperidose,3TMS,isomer #21	CC1OC(OC2C(O)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2775.9	Semi standard non polar	33892256
Neohesperidose,3TMS,isomer #22	CC1OC(OC2C(O)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2803.6	Semi standard non polar	33892256
Neohesperidose,3TMS,isomer #23	CC1OC(OC2C(O)OC(CO[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2814.3	Semi standard non polar	33892256
Neohesperidose,3TMS,isomer #24	CC1OC(OC2C(O)OC(CO[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2817.3	Semi standard non polar	33892256
Neohesperidose,3TMS,isomer #25	CC1OC(OC2C(O)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2821.1	Semi standard non polar	33892256
Neohesperidose,3TMS,isomer #26	CC1OC(OC2C(O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2832.1	Semi standard non polar	33892256
Neohesperidose,3TMS,isomer #27	CC1OC(OC2C(O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2796.2	Semi standard non polar	33892256
Neohesperidose,3TMS,isomer #28	CC1OC(OC2C(O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2830.7	Semi standard non polar	33892256
Neohesperidose,3TMS,isomer #29	CC1OC(OC2C(O)OC(CO)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2810.6	Semi standard non polar	33892256
Neohesperidose,3TMS,isomer #3	CC1OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	2825.4	Semi standard non polar	33892256
Neohesperidose,3TMS,isomer #30	CC1OC(OC2C(O)OC(CO)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2809.6	Semi standard non polar	33892256
Neohesperidose,3TMS,isomer #31	CC1OC(OC2C(O)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2813.9	Semi standard non polar	33892256
Neohesperidose,3TMS,isomer #32	CC1OC(OC2C(O)OC(CO)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2811.0	Semi standard non polar	33892256
Neohesperidose,3TMS,isomer #33	CC1OC(OC2C(O)OC(CO)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2810.0	Semi standard non polar	33892256
Neohesperidose,3TMS,isomer #34	CC1OC(OC2C(O)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2814.7	Semi standard non polar	33892256
Neohesperidose,3TMS,isomer #35	CC1OC(OC2C(O)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2847.1	Semi standard non polar	33892256
Neohesperidose,3TMS,isomer #4	CC1OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	2788.7	Semi standard non polar	33892256
Neohesperidose,3TMS,isomer #5	CC1OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	2824.4	Semi standard non polar	33892256
Neohesperidose,3TMS,isomer #6	CC1OC(OC2C(O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	2827.7	Semi standard non polar	33892256
Neohesperidose,3TMS,isomer #7	CC1OC(OC2C(O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	2821.8	Semi standard non polar	33892256
Neohesperidose,3TMS,isomer #8	CC1OC(OC2C(O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	2794.2	Semi standard non polar	33892256
Neohesperidose,3TMS,isomer #9	CC1OC(OC2C(O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	2819.7	Semi standard non polar	33892256
Neohesperidose,4TMS,isomer #1	CC1OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	2655.1	Semi standard non polar	33892256
Neohesperidose,4TMS,isomer #10	CC1OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2705.6	Semi standard non polar	33892256
Neohesperidose,4TMS,isomer #11	CC1OC(OC2C(O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2724.5	Semi standard non polar	33892256
Neohesperidose,4TMS,isomer #12	CC1OC(OC2C(O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2688.6	Semi standard non polar	33892256
Neohesperidose,4TMS,isomer #13	CC1OC(OC2C(O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2736.3	Semi standard non polar	33892256
Neohesperidose,4TMS,isomer #14	CC1OC(OC2C(O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2725.9	Semi standard non polar	33892256
Neohesperidose,4TMS,isomer #15	CC1OC(OC2C(O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2707.7	Semi standard non polar	33892256
Neohesperidose,4TMS,isomer #16	CC1OC(OC2C(O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2715.0	Semi standard non polar	33892256
Neohesperidose,4TMS,isomer #17	CC1OC(OC2C(O[Si](C)(C)C)OC(CO)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2702.4	Semi standard non polar	33892256
Neohesperidose,4TMS,isomer #18	CC1OC(OC2C(O[Si](C)(C)C)OC(CO)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2691.6	Semi standard non polar	33892256
Neohesperidose,4TMS,isomer #19	CC1OC(OC2C(O[Si](C)(C)C)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2689.1	Semi standard non polar	33892256
Neohesperidose,4TMS,isomer #2	CC1OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	2681.1	Semi standard non polar	33892256
Neohesperidose,4TMS,isomer #20	CC1OC(OC2C(O[Si](C)(C)C)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2743.6	Semi standard non polar	33892256
Neohesperidose,4TMS,isomer #21	CC1OC(OC2C(O)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2704.3	Semi standard non polar	33892256
Neohesperidose,4TMS,isomer #22	CC1OC(OC2C(O)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2667.8	Semi standard non polar	33892256
Neohesperidose,4TMS,isomer #23	CC1OC(OC2C(O)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2723.3	Semi standard non polar	33892256
Neohesperidose,4TMS,isomer #24	CC1OC(OC2C(O)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2670.9	Semi standard non polar	33892256
Neohesperidose,4TMS,isomer #25	CC1OC(OC2C(O)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2681.2	Semi standard non polar	33892256
Neohesperidose,4TMS,isomer #26	CC1OC(OC2C(O)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2677.2	Semi standard non polar	33892256
Neohesperidose,4TMS,isomer #27	CC1OC(OC2C(O)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2646.0	Semi standard non polar	33892256
Neohesperidose,4TMS,isomer #28	CC1OC(OC2C(O)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2656.5	Semi standard non polar	33892256
Neohesperidose,4TMS,isomer #29	CC1OC(OC2C(O)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2675.5	Semi standard non polar	33892256
Neohesperidose,4TMS,isomer #3	CC1OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	2645.4	Semi standard non polar	33892256
Neohesperidose,4TMS,isomer #30	CC1OC(OC2C(O)OC(CO[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2713.2	Semi standard non polar	33892256
Neohesperidose,4TMS,isomer #31	CC1OC(OC2C(O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2733.4	Semi standard non polar	33892256
Neohesperidose,4TMS,isomer #32	CC1OC(OC2C(O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2709.4	Semi standard non polar	33892256
Neohesperidose,4TMS,isomer #33	CC1OC(OC2C(O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2713.9	Semi standard non polar	33892256
Neohesperidose,4TMS,isomer #34	CC1OC(OC2C(O)OC(CO)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2731.8	Semi standard non polar	33892256
Neohesperidose,4TMS,isomer #35	CC1OC(OC2C(O)OC(CO)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2723.9	Semi standard non polar	33892256
Neohesperidose,4TMS,isomer #4	CC1OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	2701.9	Semi standard non polar	33892256
Neohesperidose,4TMS,isomer #5	CC1OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2663.3	Semi standard non polar	33892256
Neohesperidose,4TMS,isomer #6	CC1OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2626.3	Semi standard non polar	33892256
Neohesperidose,4TMS,isomer #7	CC1OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2681.3	Semi standard non polar	33892256
Neohesperidose,4TMS,isomer #8	CC1OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2688.7	Semi standard non polar	33892256
Neohesperidose,4TMS,isomer #9	CC1OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2694.0	Semi standard non polar	33892256
Neohesperidose,5TMS,isomer #1	CC1OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2547.1	Semi standard non polar	33892256
Neohesperidose,5TMS,isomer #10	CC1OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2597.6	Semi standard non polar	33892256
Neohesperidose,5TMS,isomer #11	CC1OC(OC2C(O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2548.2	Semi standard non polar	33892256
Neohesperidose,5TMS,isomer #12	CC1OC(OC2C(O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2565.7	Semi standard non polar	33892256
Neohesperidose,5TMS,isomer #13	CC1OC(OC2C(O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2567.5	Semi standard non polar	33892256
Neohesperidose,5TMS,isomer #14	CC1OC(OC2C(O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2607.0	Semi standard non polar	33892256
Neohesperidose,5TMS,isomer #15	CC1OC(OC2C(O[Si](C)(C)C)OC(CO)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2584.8	Semi standard non polar	33892256
Neohesperidose,5TMS,isomer #16	CC1OC(OC2C(O)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2554.5	Semi standard non polar	33892256
Neohesperidose,5TMS,isomer #17	CC1OC(OC2C(O)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2581.1	Semi standard non polar	33892256
Neohesperidose,5TMS,isomer #18	CC1OC(OC2C(O)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2592.0	Semi standard non polar	33892256
Neohesperidose,5TMS,isomer #19	CC1OC(OC2C(O)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2570.2	Semi standard non polar	33892256
Neohesperidose,5TMS,isomer #2	CC1OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2514.8	Semi standard non polar	33892256
Neohesperidose,5TMS,isomer #20	CC1OC(OC2C(O)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2591.7	Semi standard non polar	33892256
Neohesperidose,5TMS,isomer #21	CC1OC(OC2C(O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2614.0	Semi standard non polar	33892256
Neohesperidose,5TMS,isomer #3	CC1OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2583.8	Semi standard non polar	33892256
Neohesperidose,5TMS,isomer #4	CC1OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2520.5	Semi standard non polar	33892256
Neohesperidose,5TMS,isomer #5	CC1OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2547.4	Semi standard non polar	33892256
Neohesperidose,5TMS,isomer #6	CC1OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2557.8	Semi standard non polar	33892256
Neohesperidose,5TMS,isomer #7	CC1OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2519.7	Semi standard non polar	33892256
Neohesperidose,5TMS,isomer #8	CC1OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2542.2	Semi standard non polar	33892256
Neohesperidose,5TMS,isomer #9	CC1OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2556.2	Semi standard non polar	33892256
Neohesperidose,6TMS,isomer #1	CC1OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2443.3	Semi standard non polar	33892256
Neohesperidose,6TMS,isomer #2	CC1OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2452.2	Semi standard non polar	33892256
Neohesperidose,6TMS,isomer #3	CC1OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2482.1	Semi standard non polar	33892256
Neohesperidose,6TMS,isomer #4	CC1OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2467.7	Semi standard non polar	33892256
Neohesperidose,6TMS,isomer #5	CC1OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2468.0	Semi standard non polar	33892256
Neohesperidose,6TMS,isomer #6	CC1OC(OC2C(O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2461.9	Semi standard non polar	33892256
Neohesperidose,6TMS,isomer #7	CC1OC(OC2C(O)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2489.2	Semi standard non polar	33892256
Neohesperidose,7TMS,isomer #1	CC1OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2433.5	Semi standard non polar	33892256
Neohesperidose,1TBDMS,isomer #1	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C2O)C(O)C(O)C1O	3060.6	Semi standard non polar	33892256
Neohesperidose,1TBDMS,isomer #2	CC1OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O	3076.4	Semi standard non polar	33892256
Neohesperidose,1TBDMS,isomer #3	CC1OC(OC2C(O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	3075.3	Semi standard non polar	33892256
Neohesperidose,1TBDMS,isomer #4	CC1OC(OC2C(O)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3075.8	Semi standard non polar	33892256
Neohesperidose,1TBDMS,isomer #5	CC1OC(OC2C(O)OC(CO)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3078.4	Semi standard non polar	33892256
Neohesperidose,1TBDMS,isomer #6	CC1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3078.3	Semi standard non polar	33892256
Neohesperidose,1TBDMS,isomer #7	CC1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3104.4	Semi standard non polar	33892256
Neohesperidose,2TBDMS,isomer #1	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O	3222.5	Semi standard non polar	33892256
Neohesperidose,2TBDMS,isomer #10	CC1OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3252.1	Semi standard non polar	33892256
Neohesperidose,2TBDMS,isomer #11	CC1OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3276.9	Semi standard non polar	33892256
Neohesperidose,2TBDMS,isomer #12	CC1OC(OC2C(O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3254.3	Semi standard non polar	33892256
Neohesperidose,2TBDMS,isomer #13	CC1OC(OC2C(O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3250.1	Semi standard non polar	33892256
Neohesperidose,2TBDMS,isomer #14	CC1OC(OC2C(O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3262.8	Semi standard non polar	33892256
Neohesperidose,2TBDMS,isomer #15	CC1OC(OC2C(O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3287.4	Semi standard non polar	33892256
Neohesperidose,2TBDMS,isomer #16	CC1OC(OC2C(O)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3255.0	Semi standard non polar	33892256
Neohesperidose,2TBDMS,isomer #17	CC1OC(OC2C(O)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3272.6	Semi standard non polar	33892256
Neohesperidose,2TBDMS,isomer #18	CC1OC(OC2C(O)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3291.5	Semi standard non polar	33892256
Neohesperidose,2TBDMS,isomer #19	CC1OC(OC2C(O)OC(CO)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3269.6	Semi standard non polar	33892256
Neohesperidose,2TBDMS,isomer #2	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	3246.8	Semi standard non polar	33892256
Neohesperidose,2TBDMS,isomer #20	CC1OC(OC2C(O)OC(CO)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3266.3	Semi standard non polar	33892256
Neohesperidose,2TBDMS,isomer #21	CC1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3280.7	Semi standard non polar	33892256
Neohesperidose,2TBDMS,isomer #3	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3244.7	Semi standard non polar	33892256
Neohesperidose,2TBDMS,isomer #4	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3256.3	Semi standard non polar	33892256
Neohesperidose,2TBDMS,isomer #5	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3264.0	Semi standard non polar	33892256
Neohesperidose,2TBDMS,isomer #6	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3286.5	Semi standard non polar	33892256
Neohesperidose,2TBDMS,isomer #7	CC1OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	3251.3	Semi standard non polar	33892256
Neohesperidose,2TBDMS,isomer #8	CC1OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3237.6	Semi standard non polar	33892256
Neohesperidose,2TBDMS,isomer #9	CC1OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3243.7	Semi standard non polar	33892256
Neohesperidose,3TBDMS,isomer #1	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	3366.2	Semi standard non polar	33892256
Neohesperidose,3TBDMS,isomer #10	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3392.4	Semi standard non polar	33892256
Neohesperidose,3TBDMS,isomer #11	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3415.0	Semi standard non polar	33892256
Neohesperidose,3TBDMS,isomer #12	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3428.3	Semi standard non polar	33892256
Neohesperidose,3TBDMS,isomer #13	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3408.0	Semi standard non polar	33892256
Neohesperidose,3TBDMS,isomer #14	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3408.2	Semi standard non polar	33892256
Neohesperidose,3TBDMS,isomer #15	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3428.1	Semi standard non polar	33892256
Neohesperidose,3TBDMS,isomer #16	CC1OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3393.2	Semi standard non polar	33892256
Neohesperidose,3TBDMS,isomer #17	CC1OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3383.4	Semi standard non polar	33892256
Neohesperidose,3TBDMS,isomer #18	CC1OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3409.9	Semi standard non polar	33892256
Neohesperidose,3TBDMS,isomer #19	CC1OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3418.5	Semi standard non polar	33892256
Neohesperidose,3TBDMS,isomer #2	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3376.0	Semi standard non polar	33892256
Neohesperidose,3TBDMS,isomer #20	CC1OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3380.9	Semi standard non polar	33892256
Neohesperidose,3TBDMS,isomer #21	CC1OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3413.4	Semi standard non polar	33892256
Neohesperidose,3TBDMS,isomer #22	CC1OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3421.3	Semi standard non polar	33892256
Neohesperidose,3TBDMS,isomer #23	CC1OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3398.4	Semi standard non polar	33892256
Neohesperidose,3TBDMS,isomer #24	CC1OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3398.9	Semi standard non polar	33892256
Neohesperidose,3TBDMS,isomer #25	CC1OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3421.7	Semi standard non polar	33892256
Neohesperidose,3TBDMS,isomer #26	CC1OC(OC2C(O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3379.4	Semi standard non polar	33892256
Neohesperidose,3TBDMS,isomer #27	CC1OC(OC2C(O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3401.2	Semi standard non polar	33892256
Neohesperidose,3TBDMS,isomer #28	CC1OC(OC2C(O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3417.4	Semi standard non polar	33892256
Neohesperidose,3TBDMS,isomer #29	CC1OC(OC2C(O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3409.2	Semi standard non polar	33892256
Neohesperidose,3TBDMS,isomer #3	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3365.1	Semi standard non polar	33892256
Neohesperidose,3TBDMS,isomer #30	CC1OC(OC2C(O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3409.3	Semi standard non polar	33892256
Neohesperidose,3TBDMS,isomer #31	CC1OC(OC2C(O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3429.3	Semi standard non polar	33892256
Neohesperidose,3TBDMS,isomer #32	CC1OC(OC2C(O)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3416.4	Semi standard non polar	33892256
Neohesperidose,3TBDMS,isomer #33	CC1OC(OC2C(O)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3425.3	Semi standard non polar	33892256
Neohesperidose,3TBDMS,isomer #34	CC1OC(OC2C(O)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3440.9	Semi standard non polar	33892256
Neohesperidose,3TBDMS,isomer #35	CC1OC(OC2C(O)OC(CO)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3439.6	Semi standard non polar	33892256
Neohesperidose,3TBDMS,isomer #4	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3390.6	Semi standard non polar	33892256
Neohesperidose,3TBDMS,isomer #5	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3398.2	Semi standard non polar	33892256
Neohesperidose,3TBDMS,isomer #6	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3378.7	Semi standard non polar	33892256
Neohesperidose,3TBDMS,isomer #7	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3381.2	Semi standard non polar	33892256
Neohesperidose,3TBDMS,isomer #8	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3407.1	Semi standard non polar	33892256
Neohesperidose,3TBDMS,isomer #9	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3414.6	Semi standard non polar	33892256
Neohesperidose,4TBDMS,isomer #1	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3493.0	Semi standard non polar	33892256
Neohesperidose,4TBDMS,isomer #10	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3523.1	Semi standard non polar	33892256
Neohesperidose,4TBDMS,isomer #11	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3487.8	Semi standard non polar	33892256
Neohesperidose,4TBDMS,isomer #12	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3515.3	Semi standard non polar	33892256
Neohesperidose,4TBDMS,isomer #13	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3508.4	Semi standard non polar	33892256
Neohesperidose,4TBDMS,isomer #14	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3524.3	Semi standard non polar	33892256
Neohesperidose,4TBDMS,isomer #15	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3519.7	Semi standard non polar	33892256
Neohesperidose,4TBDMS,isomer #16	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3548.7	Semi standard non polar	33892256
Neohesperidose,4TBDMS,isomer #17	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3540.7	Semi standard non polar	33892256
Neohesperidose,4TBDMS,isomer #18	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3527.6	Semi standard non polar	33892256
Neohesperidose,4TBDMS,isomer #19	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3563.9	Semi standard non polar	33892256
Neohesperidose,4TBDMS,isomer #2	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3477.5	Semi standard non polar	33892256
Neohesperidose,4TBDMS,isomer #20	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3544.2	Semi standard non polar	33892256
Neohesperidose,4TBDMS,isomer #21	CC1OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3513.8	Semi standard non polar	33892256
Neohesperidose,4TBDMS,isomer #22	CC1OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3539.9	Semi standard non polar	33892256
Neohesperidose,4TBDMS,isomer #23	CC1OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3540.0	Semi standard non polar	33892256
Neohesperidose,4TBDMS,isomer #24	CC1OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3529.6	Semi standard non polar	33892256
Neohesperidose,4TBDMS,isomer #25	CC1OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3533.3	Semi standard non polar	33892256
Neohesperidose,4TBDMS,isomer #26	CC1OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3552.9	Semi standard non polar	33892256
Neohesperidose,4TBDMS,isomer #27	CC1OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3538.1	Semi standard non polar	33892256
Neohesperidose,4TBDMS,isomer #28	CC1OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3538.4	Semi standard non polar	33892256
Neohesperidose,4TBDMS,isomer #29	CC1OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3569.8	Semi standard non polar	33892256
Neohesperidose,4TBDMS,isomer #3	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3505.2	Semi standard non polar	33892256
Neohesperidose,4TBDMS,isomer #30	CC1OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3537.8	Semi standard non polar	33892256
Neohesperidose,4TBDMS,isomer #31	CC1OC(OC2C(O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3523.4	Semi standard non polar	33892256
Neohesperidose,4TBDMS,isomer #32	CC1OC(OC2C(O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3520.0	Semi standard non polar	33892256
Neohesperidose,4TBDMS,isomer #33	CC1OC(OC2C(O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3550.3	Semi standard non polar	33892256
Neohesperidose,4TBDMS,isomer #34	CC1OC(OC2C(O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3552.0	Semi standard non polar	33892256
Neohesperidose,4TBDMS,isomer #35	CC1OC(OC2C(O)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3569.4	Semi standard non polar	33892256
Neohesperidose,4TBDMS,isomer #4	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3506.4	Semi standard non polar	33892256
Neohesperidose,4TBDMS,isomer #5	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3492.5	Semi standard non polar	33892256
Neohesperidose,4TBDMS,isomer #6	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3532.8	Semi standard non polar	33892256
Neohesperidose,4TBDMS,isomer #7	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3530.2	Semi standard non polar	33892256
Neohesperidose,4TBDMS,isomer #8	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3502.3	Semi standard non polar	33892256
Neohesperidose,4TBDMS,isomer #9	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3498.1	Semi standard non polar	33892256
Neohesperidose,5TBDMS,isomer #1	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3603.3	Semi standard non polar	33892256
Neohesperidose,5TBDMS,isomer #10	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3644.8	Semi standard non polar	33892256
Neohesperidose,5TBDMS,isomer #11	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3616.9	Semi standard non polar	33892256
Neohesperidose,5TBDMS,isomer #12	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3636.0	Semi standard non polar	33892256
Neohesperidose,5TBDMS,isomer #13	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3654.6	Semi standard non polar	33892256
Neohesperidose,5TBDMS,isomer #14	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3672.8	Semi standard non polar	33892256
Neohesperidose,5TBDMS,isomer #15	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3683.4	Semi standard non polar	33892256
Neohesperidose,5TBDMS,isomer #16	CC1OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3657.1	Semi standard non polar	33892256
Neohesperidose,5TBDMS,isomer #17	CC1OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3670.2	Semi standard non polar	33892256
Neohesperidose,5TBDMS,isomer #18	CC1OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3690.3	Semi standard non polar	33892256
Neohesperidose,5TBDMS,isomer #19	CC1OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3685.5	Semi standard non polar	33892256
Neohesperidose,5TBDMS,isomer #2	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3629.6	Semi standard non polar	33892256
Neohesperidose,5TBDMS,isomer #20	CC1OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3692.6	Semi standard non polar	33892256
Neohesperidose,5TBDMS,isomer #21	CC1OC(OC2C(O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3682.5	Semi standard non polar	33892256
Neohesperidose,5TBDMS,isomer #3	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3633.4	Semi standard non polar	33892256
Neohesperidose,5TBDMS,isomer #4	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3617.5	Semi standard non polar	33892256
Neohesperidose,5TBDMS,isomer #5	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3633.4	Semi standard non polar	33892256
Neohesperidose,5TBDMS,isomer #6	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3644.9	Semi standard non polar	33892256
Neohesperidose,5TBDMS,isomer #7	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3632.3	Semi standard non polar	33892256
Neohesperidose,5TBDMS,isomer #8	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3647.0	Semi standard non polar	33892256
Neohesperidose,5TBDMS,isomer #9	CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3665.2	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 - Neohesperidose GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aba-7593000000-18493af5ea9569b8ccc6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neohesperidose GC-MS (5 TMS) - 70eV, Positive	splash10-00di-3360139000-07a368f9225cd1792e5a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neohesperidose GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neohesperidose GC-MS (TBDMS_3_26) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neohesperidose GC-MS (TBDMS_4_11) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neohesperidose GC-MS (TBDMS_4_21) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neohesperidose GC-MS (TBDMS_4_31) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neohesperidose GC-MS (TBDMS_4_32) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neohesperidose GC-MS (TBDMS_5_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neohesperidose GC-MS (TBDMS_5_11) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neohesperidose GC-MS (TBDMS_5_12) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neohesperidose GC-MS (TBDMS_5_16) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neohesperidose GC-MS (TBDMS_5_17) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neohesperidose GC-MS (TBDMS_5_21) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neohesperidose GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neohesperidose GC-MS ("Neohesperidose,3TBDMS,#26" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neohesperidose GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neohesperidose GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neohesperidose GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neohesperidose GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neohesperidose GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neohesperidose GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neohesperidose GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neohesperidose GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neohesperidose GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	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 - Neohesperidose 10V, Positive-QTOF	splash10-08ir-0904000000-a1f9749986278510ede6	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neohesperidose 20V, Positive-QTOF	splash10-03e9-0900000000-6b9d7c7f967a5fb8827f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neohesperidose 40V, Positive-QTOF	splash10-03di-4900000000-c01fc6d5a87f5af58da6	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neohesperidose 10V, Negative-QTOF	splash10-01t9-2934000000-c71d43c2dfd4f78889c9	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neohesperidose 20V, Negative-QTOF	splash10-03dj-2900000000-6a9f3dd4d31f4eac899c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neohesperidose 40V, Negative-QTOF	splash10-08mm-9800000000-a45009df1fb33c5fafd5	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neohesperidose 10V, Negative-QTOF	splash10-004i-1129000000-256f0a6e7314a23d877d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neohesperidose 20V, Negative-QTOF	splash10-0ki5-9672000000-c233616cf294bd03cc9e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neohesperidose 40V, Negative-QTOF	splash10-0a4i-9000000000-c16838d0ffecb7a5a803	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neohesperidose 10V, Positive-QTOF	splash10-052f-0198000000-7d8071787f6d6e9a0149	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neohesperidose 20V, Positive-QTOF	splash10-0imi-3901000000-07db0f582fe5559eed97	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neohesperidose 40V, Positive-QTOF	splash10-059f-9120000000-fd97ab10f81b104dad51	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Neohesperidose

METLIN ID

Not Available

PubChem Compound

5184980

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1699511

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 Neohesperidose (HMDB0029523)

MOL for HMDB0029523 (Neohesperidose)

3D MOL for HMDB0029523 (Neohesperidose)

3D SDF for HMDB0029523 (Neohesperidose)

3D-SDF for HMDB0029523 (Neohesperidose)

PDB for HMDB0029523 (Neohesperidose)

3D PDB for HMDB0029523 (Neohesperidose)

SMILES for HMDB0029523 (Neohesperidose)

INCHI for HMDB0029523 (Neohesperidose)

Structure for HMDB0029523 (Neohesperidose)

3D Structure for HMDB0029523 (Neohesperidose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra