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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:30:13 UTC

Update Date

2022-03-07 02:52:09 UTC

HMDB ID

HMDB0029405

Secondary Accession Numbers

HMDB29405

Metabolite Identification

Common Name

Neobetanin

Description

Neobetanin belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review very few articles have been published on Neobetanin.

Structure

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


  Mrv1572004251620272D          

 39 42  0  0  0  0            999 V2000
    0.0768   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -3.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -4.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -4.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7812   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  9  1  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  3  1  0  0  0  0
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 17  8  1  0  0  0  0
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  2 26  1  4  0  0  0
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 37 23  1  0  0  0  0
 38 16  1  0  0  0  0
 38 24  1  0  0  0  0
 39 17  1  0  0  0  0
 39 24  1  0  0  0  0
M  END

HMDB0029405
     RDKit          3D
Neobetanin
 63 66  0  0  0  0  0  0  0  0999 V2000
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    2.0045   -0.8400    0.5202 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
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  5  6  1  0
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 38 63  1  0
M  END


  Mrv1572004251620272D          

 39 42  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0029405

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=C(O)C=C3N(C=CC4=CC(=NC(=C4)C(O)=O)C(O)=O)C(CC3=C2)C(O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H24N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-4,6-7,14,17-20,24,27-31H,5,8H2,(H,32,33)(H,34,35)(H,36,37)

> <INCHI_KEY>
JGRJFJIJVQCUMW-UHFFFAOYSA-N

> <FORMULA>
C24H24N2O13

> <MOLECULAR_WEIGHT>
548.457

> <EXACT_MASS>
548.127838841

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
52.52396572665532

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[2-(2-carboxy-6-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-indol-1-yl)ethenyl]pyridine-2,6-dicarboxylic acid

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
-0.08707355200000047

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.3770469314496863

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.732648404738295

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648395365880349

> <JCHEM_POLAR_SURFACE_AREA>
247.63999999999996

> <JCHEM_REFRACTIVITY>
126.80449999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[2-(2-carboxy-6-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydroindol-1-yl)ethenyl]pyridine-2,6-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029405
     RDKit          3D
Neobetanin
 63 66  0  0  0  0  0  0  0  0999 V2000
    8.4831    3.4153   -0.3584 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3462    2.9172   -0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2773    3.7684    0.0103 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1693    1.4797   -0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8947    0.9624   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6937   -0.3849   -0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3740   -0.9373    0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2759   -0.2384    0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045   -0.8400    0.5202 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7273   -0.2478    0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3060    1.0697    0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0211    1.3799    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4541    2.6943   -0.0220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0002    0.3836   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3192    0.7231   -0.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4239   -0.0967   -0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3413    0.0801    0.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0725    1.2317    0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7030    1.7707    1.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4108    2.9324    1.3509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2308    0.8707   -0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2394    0.2010    0.2021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6575   -0.0544   -1.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9442   -1.3935   -1.2705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1698    0.1287   -1.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7506   -0.7458   -2.6843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5654   -0.9108    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2329   -1.2294    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4293   -2.5644    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7632   -2.1936    0.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5758   -2.2000    2.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3530   -3.2716    2.9989 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6456   -1.0302    3.1229 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7932   -1.2167   -0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0443   -0.6949   -0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082   -1.5702   -0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3462   -1.0599   -0.8401 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0854   -2.9317   -0.7124 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1860    0.6313   -0.4235 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2763    4.4735    0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1009    1.6703    0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3194   -2.0461    0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3628    0.8428    0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0551    1.8418    0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8243    3.4801    0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1503   -1.1654   -0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4583    1.9783   -0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9759    1.9813    2.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4663    1.0382    2.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9385    3.3907    0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6458    1.7830   -0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8405   -0.5258    0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1172    0.1907   -2.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3679   -1.7492   -0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9376    1.1507   -2.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5966   -1.6569   -2.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2674   -1.7338   -0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5200   -3.0495   -0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1789   -3.1461    1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668   -2.8914    0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0731   -0.9417    4.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514   -2.2871   -0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3941   -3.4565   -0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
  6 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 35 39  2  0
 39  4  1  0
 30  9  1  0
 28 10  1  0
 25 16  1  0
  3 40  1  0
  5 41  1  0
  7 42  1  0
  8 43  1  0
 11 44  1  0
 13 45  1  0
 16 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 29 58  1  0
 29 59  1  0
 30 60  1  0
 33 61  1  0
 34 62  1  0
 38 63  1  0
M  END

HEADER    PROTEIN                                 25-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-16         0                                  
HETATM    1  C   UNK     0       0.143  -4.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.698  -6.943   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.839  -6.118   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.259  -4.383   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.333  -5.798   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.222  -8.407   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.315  -7.583   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.259  -2.843   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.592  -2.073   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.592  -0.533   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.259   0.237   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.253  -9.552   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.821  -7.903   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.925  -0.533   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -1.284  -8.727   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       2.126  -2.549   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0      11.592  -5.153   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       7.591  -2.843   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      12.926  -2.843   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      12.926   0.237   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      10.259   1.777   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.759  -9.231   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.777 -11.016   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -4.297  -9.368   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -4.852  -6.759   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -1.090  -2.637   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -1.090   0.031   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       7.591   0.237   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       8.925  -2.073   0.000  0.00  0.00           O+0
CONECT    1    2    9                                                       
CONECT    2    1   26                                                       
CONECT    3    9   11                                                       
CONECT    4    9   12                                                       
CONECT    5   10   14                                                       
CONECT    6   10   16                                                       
CONECT    7   13   15                                                       
CONECT    8   17   27                                                       
CONECT    9    1    3    4                                                  
CONECT   10    5    6   13                                                  
CONECT   11    3   21   25                                                  
CONECT   12    4   22   25                                                  
CONECT   13    7   10   26                                                  
CONECT   14    5   23   26                                                  
CONECT   15    7   16   28                                                  
CONECT   16    6   15   38                                                  
CONECT   17    8   18   39                                                  
CONECT   18   17   19   29                                                  
CONECT   19   18   20   30                                                  
CONECT   20   19   24   31                                                  
CONECT   21   11   32   33                                                  
CONECT   22   12   34   35                                                  
CONECT   23   14   36   37                                                  
CONECT   24   20   38   39                                                  
CONECT   25   11   12                                                       
CONECT   26    2   13   14                                                  
CONECT   27    8                                                            
CONECT   28   15                                                            
CONECT   29   18                                                            
CONECT   30   19                                                            
CONECT   31   20                                                            
CONECT   32   21                                                            
CONECT   33   21                                                            
CONECT   34   22                                                            
CONECT   35   22                                                            
CONECT   36   23                                                            
CONECT   37   23                                                            
CONECT   38   16   24                                                       
CONECT   39   17   24                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

COMPND    HMDB0029405
HETATM    1  O1  UNL     1       8.483   3.415  -0.358  1.00  0.00           O  
HETATM    2  C1  UNL     1       7.346   2.917  -0.196  1.00  0.00           C  
HETATM    3  O2  UNL     1       6.277   3.768   0.010  1.00  0.00           O  
HETATM    4  C2  UNL     1       7.169   1.480  -0.225  1.00  0.00           C  
HETATM    5  C3  UNL     1       5.895   0.962  -0.041  1.00  0.00           C  
HETATM    6  C4  UNL     1       5.694  -0.385  -0.063  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.374  -0.937   0.128  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.276  -0.238   0.339  1.00  0.00           C  
HETATM    9  N1  UNL     1       2.005  -0.840   0.520  1.00  0.00           N  
HETATM   10  C7  UNL     1       0.727  -0.248   0.331  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.306   1.070   0.249  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.021   1.380   0.061  1.00  0.00           C  
HETATM   13  O3  UNL     1      -1.454   2.694  -0.022  1.00  0.00           O  
HETATM   14  C10 UNL     1      -2.000   0.384  -0.056  1.00  0.00           C  
HETATM   15  O4  UNL     1      -3.319   0.723  -0.243  1.00  0.00           O  
HETATM   16  C11 UNL     1      -4.424  -0.097  -0.380  1.00  0.00           C  
HETATM   17  O5  UNL     1      -5.341   0.080   0.686  1.00  0.00           O  
HETATM   18  C12 UNL     1      -6.072   1.232   0.460  1.00  0.00           C  
HETATM   19  C13 UNL     1      -6.703   1.771   1.724  1.00  0.00           C  
HETATM   20  O6  UNL     1      -7.411   2.932   1.351  1.00  0.00           O  
HETATM   21  C14 UNL     1      -7.231   0.871  -0.471  1.00  0.00           C  
HETATM   22  O7  UNL     1      -8.239   0.201   0.202  1.00  0.00           O  
HETATM   23  C15 UNL     1      -6.658  -0.054  -1.520  1.00  0.00           C  
HETATM   24  O8  UNL     1      -6.944  -1.394  -1.270  1.00  0.00           O  
HETATM   25  C16 UNL     1      -5.170   0.129  -1.684  1.00  0.00           C  
HETATM   26  O9  UNL     1      -4.751  -0.746  -2.684  1.00  0.00           O  
HETATM   27  C17 UNL     1      -1.565  -0.911   0.027  1.00  0.00           C  
HETATM   28  C18 UNL     1      -0.233  -1.229   0.216  1.00  0.00           C  
HETATM   29  C19 UNL     1       0.429  -2.564   0.328  1.00  0.00           C  
HETATM   30  C20 UNL     1       1.763  -2.194   0.943  1.00  0.00           C  
HETATM   31  C21 UNL     1       1.576  -2.200   2.407  1.00  0.00           C  
HETATM   32  O10 UNL     1       1.353  -3.272   2.999  1.00  0.00           O  
HETATM   33  O11 UNL     1       1.646  -1.030   3.123  1.00  0.00           O  
HETATM   34  C22 UNL     1       6.793  -1.217  -0.274  1.00  0.00           C  
HETATM   35  C23 UNL     1       8.044  -0.695  -0.455  1.00  0.00           C  
HETATM   36  C24 UNL     1       9.208  -1.570  -0.677  1.00  0.00           C  
HETATM   37  O12 UNL     1      10.346  -1.060  -0.840  1.00  0.00           O  
HETATM   38  O13 UNL     1       9.085  -2.932  -0.712  1.00  0.00           O  
HETATM   39  N2  UNL     1       8.186   0.631  -0.423  1.00  0.00           N  
HETATM   40  H1  UNL     1       6.276   4.474   0.764  1.00  0.00           H  
HETATM   41  H2  UNL     1       5.101   1.670   0.116  1.00  0.00           H  
HETATM   42  H3  UNL     1       4.319  -2.046   0.088  1.00  0.00           H  
HETATM   43  H4  UNL     1       3.363   0.843   0.372  1.00  0.00           H  
HETATM   44  H5  UNL     1       1.055   1.842   0.338  1.00  0.00           H  
HETATM   45  H6  UNL     1      -0.824   3.480   0.051  1.00  0.00           H  
HETATM   46  H7  UNL     1      -4.150  -1.165  -0.325  1.00  0.00           H  
HETATM   47  H8  UNL     1      -5.458   1.978  -0.069  1.00  0.00           H  
HETATM   48  H9  UNL     1      -5.976   1.981   2.520  1.00  0.00           H  
HETATM   49  H10 UNL     1      -7.466   1.038   2.055  1.00  0.00           H  
HETATM   50  H11 UNL     1      -6.939   3.391   0.609  1.00  0.00           H  
HETATM   51  H12 UNL     1      -7.646   1.783  -0.957  1.00  0.00           H  
HETATM   52  H13 UNL     1      -7.841  -0.526   0.743  1.00  0.00           H  
HETATM   53  H14 UNL     1      -7.117   0.191  -2.502  1.00  0.00           H  
HETATM   54  H15 UNL     1      -6.368  -1.749  -0.536  1.00  0.00           H  
HETATM   55  H16 UNL     1      -4.938   1.151  -2.022  1.00  0.00           H  
HETATM   56  H17 UNL     1      -4.597  -1.657  -2.325  1.00  0.00           H  
HETATM   57  H18 UNL     1      -2.267  -1.734  -0.055  1.00  0.00           H  
HETATM   58  H19 UNL     1       0.520  -3.050  -0.655  1.00  0.00           H  
HETATM   59  H20 UNL     1      -0.179  -3.146   1.052  1.00  0.00           H  
HETATM   60  H21 UNL     1       2.567  -2.891   0.618  1.00  0.00           H  
HETATM   61  H22 UNL     1       2.073  -0.942   4.035  1.00  0.00           H  
HETATM   62  H23 UNL     1       6.651  -2.287  -0.295  1.00  0.00           H  
HETATM   63  H24 UNL     1       8.394  -3.457  -0.185  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   40
CONECT    4    5    5   39
CONECT    5    6   41
CONECT    6    7   34   34
CONECT    7    8    8   42
CONECT    8    9   43
CONECT    9   10   30
CONECT   10   11   11   28
CONECT   11   12   44
CONECT   12   13   14   14
CONECT   13   45
CONECT   14   15   27
CONECT   15   16
CONECT   16   17   25   46
CONECT   17   18
CONECT   18   19   21   47
CONECT   19   20   48   49
CONECT   20   50
CONECT   21   22   23   51
CONECT   22   52
CONECT   23   24   25   53
CONECT   24   54
CONECT   25   26   55
CONECT   26   56
CONECT   27   28   28   57
CONECT   28   29
CONECT   29   30   58   59
CONECT   30   31   60
CONECT   31   32   32   33
CONECT   33   61
CONECT   34   35   62
CONECT   35   36   39   39
CONECT   36   37   37   38
CONECT   38   63
END

HMDB0029405
     RDKit          3D
Neobetanin
 63 66  0  0  0  0  0  0  0  0999 V2000
    8.4831    3.4153   -0.3584 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3462    2.9172   -0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2773    3.7684    0.0103 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1693    1.4797   -0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8947    0.9624   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6937   -0.3849   -0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3740   -0.9373    0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2759   -0.2384    0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045   -0.8400    0.5202 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7273   -0.2478    0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3060    1.0697    0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0211    1.3799    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4541    2.6943   -0.0220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0002    0.3836   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3192    0.7231   -0.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4239   -0.0967   -0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3413    0.0801    0.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0725    1.2317    0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7030    1.7707    1.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4108    2.9324    1.3509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2308    0.8707   -0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2394    0.2010    0.2021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6575   -0.0544   -1.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9442   -1.3935   -1.2705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1698    0.1287   -1.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7506   -0.7458   -2.6843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5654   -0.9108    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2329   -1.2294    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4293   -2.5644    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7632   -2.1936    0.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5758   -2.2000    2.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3530   -3.2716    2.9989 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6456   -1.0302    3.1229 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7932   -1.2167   -0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0443   -0.6949   -0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082   -1.5702   -0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3462   -1.0599   -0.8401 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0854   -2.9317   -0.7124 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1860    0.6313   -0.4235 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2763    4.4735    0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1009    1.6703    0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3194   -2.0461    0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3628    0.8428    0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0551    1.8418    0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8243    3.4801    0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1503   -1.1654   -0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4583    1.9783   -0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9759    1.9813    2.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4663    1.0382    2.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9385    3.3907    0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6458    1.7830   -0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8405   -0.5258    0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1172    0.1907   -2.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3679   -1.7492   -0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9376    1.1507   -2.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5966   -1.6569   -2.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2674   -1.7338   -0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5200   -3.0495   -0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1789   -3.1461    1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668   -2.8914    0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0731   -0.9417    4.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514   -2.2871   -0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3941   -3.4565   -0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
  6 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 35 39  2  0
 39  4  1  0
 30  9  1  0
 28 10  1  0
 25 16  1  0
  3 40  1  0
  5 41  1  0
  7 42  1  0
  8 43  1  0
 11 44  1  0
 13 45  1  0
 16 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 29 58  1  0
 29 59  1  0
 30 60  1  0
 33 61  1  0
 34 62  1  0
 38 63  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-[2-(2-Carboxy-6-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-indol-1-yl)ethenyl]pyridine-2,6-dicarboxylate	HMDB

Chemical Formula

C₂₄H₂₄N₂O₁₃

Average Molecular Weight

548.457

Monoisotopic Molecular Weight

548.127838841

IUPAC Name

4-[2-(2-carboxy-6-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-indol-1-yl)ethenyl]pyridine-2,6-dicarboxylic acid

Traditional Name

4-[2-(2-carboxy-6-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydroindol-1-yl)ethenyl]pyridine-2,6-dicarboxylic acid

CAS Registry Number

71199-29-6

SMILES

OCC1OC(OC2=C(O)C=C3N(C=CC4=CC(=NC(=C4)C(O)=O)C(O)=O)C(CC3=C2)C(O)=O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C24H24N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-4,6-7,14,17-20,24,27-31H,5,8H2,(H,32,33)(H,34,35)(H,36,37)

InChI Key

JGRJFJIJVQCUMW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Indolecarboxylic acid derivative
Indolecarboxylic acid
Hexose monosaccharide
O-glycosyl compound
Alpha-amino acid
Alpha-amino acid or derivatives
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Tricarboxylic acid or derivatives
Indole or derivatives
Tertiary aliphatic/aromatic amine
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Oxane
Benzenoid
Monosaccharide
Pyridine
Heteroaromatic compound
Tertiary amine
Secondary alcohol
Amino acid or derivatives
Amino acid
Acetal
Carboxylic acid derivative
Carboxylic acid
Enamine
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Organic nitrogen compound
Alcohol
Organopnictogen compound
Hydrocarbon derivative
Amine
Organic oxide
Primary alcohol
Carbonyl group
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	9774 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	0.18 g/L	ALOGPS
logP	-0.15	ALOGPS
logP	-0.087	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	2.73	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	247.64 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	126.8 m³·mol⁻¹	ChemAxon
Polarizability	52.52 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
DarkChem	[M+H]+	225.262	31661259
DarkChem	[M-H]-	225.807	31661259
DeepCCS	[M+H]+	214.836	30932474
DeepCCS	[M-H]-	212.592	30932474
DeepCCS	[M-2H]-	245.832	30932474
DeepCCS	[M+Na]+	220.74	30932474
AllCCS	[M+H]+	217.8	32859911
AllCCS	[M+H-H2O]+	216.4	32859911
AllCCS	[M+NH4]+	219.1	32859911
AllCCS	[M+Na]+	219.4	32859911
AllCCS	[M-H]-	211.7	32859911
AllCCS	[M+Na-2H]-	212.9	32859911
AllCCS	[M+HCOO]-	214.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Neobetanin	OCC1OC(OC2=C(O)C=C3N(C=CC4=CC(=NC(=C4)C(O)=O)C(O)=O)C(CC3=C2)C(O)=O)C(O)C(O)C1O	6133.2	Standard polar	33892256
Neobetanin	OCC1OC(OC2=C(O)C=C3N(C=CC4=CC(=NC(=C4)C(O)=O)C(O)=O)C(CC3=C2)C(O)=O)C(O)C(O)C1O	4349.5	Standard non polar	33892256
Neobetanin	OCC1OC(OC2=C(O)C=C3N(C=CC4=CC(=NC(=C4)C(O)=O)C(O)=O)C(CC3=C2)C(O)=O)C(O)C(O)C1O	5314.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Neobetanin,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O)=NC(C(=O)O)=C2)C(C(=O)O)C3)C(O)C(O)C1O	5093.3	Semi standard non polar	33892256
Neobetanin,1TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O)C(O)C1O)CC(C(=O)O)N2C=CC1=CC(C(=O)O)=NC(C(=O)O)=C1	5106.7	Semi standard non polar	33892256
Neobetanin,1TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C=C3CC2C(=O)O)=CC(C(=O)O)=N1	5053.4	Semi standard non polar	33892256
Neobetanin,1TMS,isomer #4	C[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O)C(O)C3O)=C(O)C=C2N1C=CC1=CC(C(=O)O)=NC(C(=O)O)=C1	5069.2	Semi standard non polar	33892256
Neobetanin,1TMS,isomer #5	C[Si](C)(C)OC1C(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O)=NC(C(=O)O)=C2)C(C(=O)O)C3)OC(CO)C(O)C1O	5098.0	Semi standard non polar	33892256
Neobetanin,1TMS,isomer #6	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O)=NC(C(=O)O)=C2)C(C(=O)O)C3)C1O	5085.8	Semi standard non polar	33892256
Neobetanin,1TMS,isomer #7	C[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O)=NC(C(=O)O)=C2)C(C(=O)O)C3)C(O)C1O	5078.8	Semi standard non polar	33892256
Neobetanin,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)N(C=CC2=CC(C(=O)O)=NC(C(=O)O)=C2)C(C(=O)O)C3)C(O)C(O)C1O	5017.7	Semi standard non polar	33892256
Neobetanin,2TMS,isomer #10	C[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O)C(O)C3O)=C(O[Si](C)(C)C)C=C2N1C=CC1=CC(C(=O)O)=NC(C(=O)O)=C1	4988.7	Semi standard non polar	33892256
Neobetanin,2TMS,isomer #11	C[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O[Si](C)(C)C)=C(OC4OC(CO)C(O)C(O)C4O)C=C3CC2C(=O)O)=CC(C(=O)O)=N1	4972.7	Semi standard non polar	33892256
Neobetanin,2TMS,isomer #12	C[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C3CC2C(=O)O)=CC(C(=O)O)=N1	4922.2	Semi standard non polar	33892256
Neobetanin,2TMS,isomer #13	C[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C3CC2C(=O)O)=CC(C(=O)O)=N1	4901.6	Semi standard non polar	33892256
Neobetanin,2TMS,isomer #14	C[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C3CC2C(=O)O)=CC(C(=O)O)=N1	4937.0	Semi standard non polar	33892256
Neobetanin,2TMS,isomer #15	C[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C=C3CC2C(=O)O[Si](C)(C)C)=CC(C(=O)O)=N1	4883.2	Semi standard non polar	33892256
Neobetanin,2TMS,isomer #16	C[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C=C3CC2C(=O)O)=CC(C(=O)O[Si](C)(C)C)=N1	4821.8	Semi standard non polar	33892256
Neobetanin,2TMS,isomer #17	C[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)=C(O)C=C2N1C=CC1=CC(C(=O)O)=NC(C(=O)O)=C1	4929.5	Semi standard non polar	33892256
Neobetanin,2TMS,isomer #18	C[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)=C(O)C=C2N1C=CC1=CC(C(=O)O)=NC(C(=O)O)=C1	4916.2	Semi standard non polar	33892256
Neobetanin,2TMS,isomer #19	C[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)=C(O)C=C2N1C=CC1=CC(C(=O)O)=NC(C(=O)O)=C1	4948.9	Semi standard non polar	33892256
Neobetanin,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O)=NC(C(=O)O[Si](C)(C)C)=C2)C(C(=O)O)C3)C(O)C(O)C1O	4929.3	Semi standard non polar	33892256
Neobetanin,2TMS,isomer #20	C[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O)=NC(C(=O)O)=C2)C(C(=O)O)C3)C(O[Si](C)(C)C)C1O	4992.8	Semi standard non polar	33892256
Neobetanin,2TMS,isomer #21	C[Si](C)(C)OC1C(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O)=NC(C(=O)O)=C2)C(C(=O)O)C3)OC(CO)C(O)C1O[Si](C)(C)C	5005.7	Semi standard non polar	33892256
Neobetanin,2TMS,isomer #22	C[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O)=NC(C(=O)O)=C2)C(C(=O)O)C3)C(O)C1O[Si](C)(C)C	4972.5	Semi standard non polar	33892256
Neobetanin,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O)=NC(C(=O)O)=C2)C(C(=O)O[Si](C)(C)C)C3)C(O)C(O)C1O	4951.7	Semi standard non polar	33892256
Neobetanin,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O)=NC(C(=O)O)=C2)C(C(=O)O)C3)C(O[Si](C)(C)C)C(O)C1O	5003.3	Semi standard non polar	33892256
Neobetanin,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O)=NC(C(=O)O)=C2)C(C(=O)O)C3)C(O)C(O[Si](C)(C)C)C1O	4984.2	Semi standard non polar	33892256
Neobetanin,2TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O)=NC(C(=O)O)=C2)C(C(=O)O)C3)C(O)C(O)C1O[Si](C)(C)C	4992.0	Semi standard non polar	33892256
Neobetanin,2TMS,isomer #7	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)CC(C(=O)O)N2C=CC1=CC(C(=O)O)=NC(C(=O)O)=C1	5001.4	Semi standard non polar	33892256
Neobetanin,2TMS,isomer #8	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)CC(C(=O)O)N2C=CC1=CC(C(=O)O)=NC(C(=O)O)=C1	4998.9	Semi standard non polar	33892256
Neobetanin,2TMS,isomer #9	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)CC(C(=O)O)N2C=CC1=CC(C(=O)O)=NC(C(=O)O)=C1	5020.4	Semi standard non polar	33892256
Neobetanin,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)N(C=CC2=CC(C(=O)O)=NC(C(=O)O[Si](C)(C)C)=C2)C(C(=O)O)C3)C(O)C(O)C1O	4811.0	Semi standard non polar	33892256
Neobetanin,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O)=NC(C(=O)O[Si](C)(C)C)=C2)C(C(=O)O)C3)C(O)C(O)C1O[Si](C)(C)C	4810.1	Semi standard non polar	33892256
Neobetanin,3TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O)=NC(C(=O)O)=C2)C(C(=O)O[Si](C)(C)C)C3)C(O[Si](C)(C)C)C(O)C1O	4861.7	Semi standard non polar	33892256
Neobetanin,3TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O)=NC(C(=O)O)=C2)C(C(=O)O[Si](C)(C)C)C3)C(O)C(O[Si](C)(C)C)C1O	4811.9	Semi standard non polar	33892256
Neobetanin,3TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O)=NC(C(=O)O)=C2)C(C(=O)O[Si](C)(C)C)C3)C(O)C(O)C1O[Si](C)(C)C	4840.9	Semi standard non polar	33892256
Neobetanin,3TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O)=NC(C(=O)O)=C2)C(C(=O)O)C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4904.9	Semi standard non polar	33892256
Neobetanin,3TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O)=NC(C(=O)O)=C2)C(C(=O)O)C3)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4923.8	Semi standard non polar	33892256
Neobetanin,3TMS,isomer #16	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O)=NC(C(=O)O)=C2)C(C(=O)O)C3)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4894.2	Semi standard non polar	33892256
Neobetanin,3TMS,isomer #17	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CC(C(=O)O)N2C=CC1=CC(C(=O)O)=NC(C(=O)O)=C1	4872.0	Semi standard non polar	33892256
Neobetanin,3TMS,isomer #18	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CC(C(=O)O)N2C=CC1=CC(C(=O)O)=NC(C(=O)O)=C1	4902.9	Semi standard non polar	33892256
Neobetanin,3TMS,isomer #19	C[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)=C(O[Si](C)(C)C)C=C2N1C=CC1=CC(C(=O)O)=NC(C(=O)O)=C1	4852.3	Semi standard non polar	33892256
Neobetanin,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)N(C=CC2=CC(C(=O)O)=NC(C(=O)O)=C2)C(C(=O)O[Si](C)(C)C)C3)C(O)C(O)C1O	4857.6	Semi standard non polar	33892256
Neobetanin,3TMS,isomer #20	C[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O[Si](C)(C)C)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C3CC2C(=O)O)=CC(C(=O)O)=N1	4817.9	Semi standard non polar	33892256
Neobetanin,3TMS,isomer #21	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC(C(=O)O)N2C=CC1=CC(C(=O)O)=NC(C(=O)O)=C1	4904.2	Semi standard non polar	33892256
Neobetanin,3TMS,isomer #22	C[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)=C(O[Si](C)(C)C)C=C2N1C=CC1=CC(C(=O)O)=NC(C(=O)O)=C1	4835.6	Semi standard non polar	33892256
Neobetanin,3TMS,isomer #23	C[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O[Si](C)(C)C)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C3CC2C(=O)O)=CC(C(=O)O)=N1	4796.7	Semi standard non polar	33892256
Neobetanin,3TMS,isomer #24	C[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2N1C=CC1=CC(C(=O)O)=NC(C(=O)O)=C1	4871.4	Semi standard non polar	33892256
Neobetanin,3TMS,isomer #25	C[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O[Si](C)(C)C)=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C3CC2C(=O)O)=CC(C(=O)O)=N1	4832.8	Semi standard non polar	33892256
Neobetanin,3TMS,isomer #26	C[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O[Si](C)(C)C)=C(OC4OC(CO)C(O)C(O)C4O)C=C3CC2C(=O)O[Si](C)(C)C)=CC(C(=O)O)=N1	4785.5	Semi standard non polar	33892256
Neobetanin,3TMS,isomer #27	C[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O[Si](C)(C)C)=C(OC4OC(CO)C(O)C(O)C4O)C=C3CC2C(=O)O)=CC(C(=O)O[Si](C)(C)C)=N1	4707.6	Semi standard non polar	33892256
Neobetanin,3TMS,isomer #28	C[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3CC2C(=O)O)=CC(C(=O)O)=N1	4774.1	Semi standard non polar	33892256
Neobetanin,3TMS,isomer #29	C[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3CC2C(=O)O)=CC(C(=O)O)=N1	4807.2	Semi standard non polar	33892256
Neobetanin,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)N(C=CC2=CC(C(=O)O)=NC(C(=O)O)=C2)C(C(=O)O)C3)C(O[Si](C)(C)C)C(O)C1O	4917.5	Semi standard non polar	33892256
Neobetanin,3TMS,isomer #30	C[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C3CC2C(=O)O[Si](C)(C)C)=CC(C(=O)O)=N1	4732.6	Semi standard non polar	33892256
Neobetanin,3TMS,isomer #31	C[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C3CC2C(=O)O)=CC(C(=O)O[Si](C)(C)C)=N1	4672.8	Semi standard non polar	33892256
Neobetanin,3TMS,isomer #32	C[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3CC2C(=O)O)=CC(C(=O)O)=N1	4806.5	Semi standard non polar	33892256
Neobetanin,3TMS,isomer #33	C[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C3CC2C(=O)O[Si](C)(C)C)=CC(C(=O)O)=N1	4703.0	Semi standard non polar	33892256
Neobetanin,3TMS,isomer #34	C[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C3CC2C(=O)O)=CC(C(=O)O[Si](C)(C)C)=N1	4652.9	Semi standard non polar	33892256
Neobetanin,3TMS,isomer #35	C[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C3CC2C(=O)O[Si](C)(C)C)=CC(C(=O)O)=N1	4747.2	Semi standard non polar	33892256
Neobetanin,3TMS,isomer #36	C[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C3CC2C(=O)O)=CC(C(=O)O[Si](C)(C)C)=N1	4678.7	Semi standard non polar	33892256
Neobetanin,3TMS,isomer #37	C[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C=C3CC2C(=O)O[Si](C)(C)C)=CC(C(=O)O[Si](C)(C)C)=N1	4634.7	Semi standard non polar	33892256
Neobetanin,3TMS,isomer #38	C[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(O)C=C2N1C=CC1=CC(C(=O)O)=NC(C(=O)O)=C1	4803.7	Semi standard non polar	33892256
Neobetanin,3TMS,isomer #39	C[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(O)C=C2N1C=CC1=CC(C(=O)O)=NC(C(=O)O)=C1	4834.0	Semi standard non polar	33892256
Neobetanin,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)N(C=CC2=CC(C(=O)O)=NC(C(=O)O)=C2)C(C(=O)O)C3)C(O)C(O[Si](C)(C)C)C1O	4877.0	Semi standard non polar	33892256
Neobetanin,3TMS,isomer #40	C[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(O)C=C2N1C=CC1=CC(C(=O)O)=NC(C(=O)O)=C1	4834.4	Semi standard non polar	33892256
Neobetanin,3TMS,isomer #41	C[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O)=NC(C(=O)O)=C2)C(C(=O)O)C3)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4895.2	Semi standard non polar	33892256
Neobetanin,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)N(C=CC2=CC(C(=O)O)=NC(C(=O)O)=C2)C(C(=O)O)C3)C(O)C(O)C1O[Si](C)(C)C	4898.2	Semi standard non polar	33892256
Neobetanin,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O[Si](C)(C)C)=NC(C(=O)O[Si](C)(C)C)=C2)C(C(=O)O)C3)C(O)C(O)C1O	4672.0	Semi standard non polar	33892256
Neobetanin,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O)=NC(C(=O)O[Si](C)(C)C)=C2)C(C(=O)O[Si](C)(C)C)C3)C(O)C(O)C1O	4735.6	Semi standard non polar	33892256
Neobetanin,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O)=NC(C(=O)O[Si](C)(C)C)=C2)C(C(=O)O)C3)C(O[Si](C)(C)C)C(O)C1O	4825.5	Semi standard non polar	33892256
Neobetanin,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O)=NC(C(=O)O[Si](C)(C)C)=C2)C(C(=O)O)C3)C(O)C(O[Si](C)(C)C)C1O	4781.9	Semi standard non polar	33892256
Neobetanin,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)N(C=CC2=CC(C(=O)O[Si](C)(C)C)=NC(C(=O)O[Si](C)(C)C)=C2)C(C(=O)O)C3)C(O)C(O)C1O	4583.8	Semi standard non polar	33892256
Neobetanin,4TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)N(C=CC2=CC(C(=O)O)=NC(C(=O)O)=C2)C(C(=O)O)C3)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4868.8	Semi standard non polar	33892256
Neobetanin,4TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)N(C=CC2=CC(C(=O)O)=NC(C(=O)O)=C2)C(C(=O)O)C3)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4834.3	Semi standard non polar	33892256
Neobetanin,4TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O[Si](C)(C)C)=NC(C(=O)O[Si](C)(C)C)=C2)C(C(=O)O[Si](C)(C)C)C3)C(O)C(O)C1O	4512.5	Semi standard non polar	33892256
Neobetanin,4TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O[Si](C)(C)C)=NC(C(=O)O[Si](C)(C)C)=C2)C(C(=O)O)C3)C(O[Si](C)(C)C)C(O)C1O	4607.4	Semi standard non polar	33892256
Neobetanin,4TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O[Si](C)(C)C)=NC(C(=O)O[Si](C)(C)C)=C2)C(C(=O)O)C3)C(O)C(O[Si](C)(C)C)C1O	4568.3	Semi standard non polar	33892256
Neobetanin,4TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O[Si](C)(C)C)=NC(C(=O)O[Si](C)(C)C)=C2)C(C(=O)O)C3)C(O)C(O)C1O[Si](C)(C)C	4592.0	Semi standard non polar	33892256
Neobetanin,4TMS,isomer #16	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O)=NC(C(=O)O[Si](C)(C)C)=C2)C(C(=O)O[Si](C)(C)C)C3)C(O[Si](C)(C)C)C(O)C1O	4660.5	Semi standard non polar	33892256
Neobetanin,4TMS,isomer #17	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O)=NC(C(=O)O[Si](C)(C)C)=C2)C(C(=O)O[Si](C)(C)C)C3)C(O)C(O[Si](C)(C)C)C1O	4605.9	Semi standard non polar	33892256
Neobetanin,4TMS,isomer #18	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O)=NC(C(=O)O[Si](C)(C)C)=C2)C(C(=O)O[Si](C)(C)C)C3)C(O)C(O)C1O[Si](C)(C)C	4643.7	Semi standard non polar	33892256
Neobetanin,4TMS,isomer #19	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O)=NC(C(=O)O[Si](C)(C)C)=C2)C(C(=O)O)C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4740.0	Semi standard non polar	33892256
Neobetanin,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)N(C=CC2=CC(C(=O)O)=NC(C(=O)O[Si](C)(C)C)=C2)C(C(=O)O[Si](C)(C)C)C3)C(O)C(O)C1O	4639.7	Semi standard non polar	33892256
Neobetanin,4TMS,isomer #20	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O)=NC(C(=O)O[Si](C)(C)C)=C2)C(C(=O)O)C3)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4763.8	Semi standard non polar	33892256
Neobetanin,4TMS,isomer #21	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O)=NC(C(=O)O[Si](C)(C)C)=C2)C(C(=O)O)C3)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4726.6	Semi standard non polar	33892256
Neobetanin,4TMS,isomer #22	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O)=NC(C(=O)O)=C2)C(C(=O)O[Si](C)(C)C)C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4778.0	Semi standard non polar	33892256
Neobetanin,4TMS,isomer #23	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O)=NC(C(=O)O)=C2)C(C(=O)O[Si](C)(C)C)C3)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4802.6	Semi standard non polar	33892256
Neobetanin,4TMS,isomer #24	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O)=NC(C(=O)O)=C2)C(C(=O)O[Si](C)(C)C)C3)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4764.9	Semi standard non polar	33892256
Neobetanin,4TMS,isomer #25	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O)=NC(C(=O)O)=C2)C(C(=O)O)C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4872.4	Semi standard non polar	33892256
Neobetanin,4TMS,isomer #26	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC(C(=O)O)N2C=CC1=CC(C(=O)O)=NC(C(=O)O)=C1	4820.4	Semi standard non polar	33892256
Neobetanin,4TMS,isomer #27	C[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(O[Si](C)(C)C)C=C2N1C=CC1=CC(C(=O)O)=NC(C(=O)O)=C1	4736.0	Semi standard non polar	33892256
Neobetanin,4TMS,isomer #28	C[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O[Si](C)(C)C)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3CC2C(=O)O)=CC(C(=O)O)=N1	4690.2	Semi standard non polar	33892256
Neobetanin,4TMS,isomer #29	C[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2N1C=CC1=CC(C(=O)O)=NC(C(=O)O)=C1	4769.8	Semi standard non polar	33892256
Neobetanin,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)N(C=CC2=CC(C(=O)O)=NC(C(=O)O[Si](C)(C)C)=C2)C(C(=O)O)C3)C(O[Si](C)(C)C)C(O)C1O	4742.0	Semi standard non polar	33892256
Neobetanin,4TMS,isomer #30	C[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O[Si](C)(C)C)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3CC2C(=O)O)=CC(C(=O)O)=N1	4725.1	Semi standard non polar	33892256
Neobetanin,4TMS,isomer #31	C[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O[Si](C)(C)C)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C3CC2C(=O)O[Si](C)(C)C)=CC(C(=O)O)=N1	4639.8	Semi standard non polar	33892256
Neobetanin,4TMS,isomer #32	C[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O[Si](C)(C)C)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C3CC2C(=O)O)=CC(C(=O)O[Si](C)(C)C)=N1	4588.8	Semi standard non polar	33892256
Neobetanin,4TMS,isomer #33	C[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2N1C=CC1=CC(C(=O)O)=NC(C(=O)O)=C1	4756.6	Semi standard non polar	33892256
Neobetanin,4TMS,isomer #34	C[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O[Si](C)(C)C)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3CC2C(=O)O)=CC(C(=O)O)=N1	4713.9	Semi standard non polar	33892256
Neobetanin,4TMS,isomer #35	C[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O[Si](C)(C)C)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C3CC2C(=O)O[Si](C)(C)C)=CC(C(=O)O)=N1	4615.1	Semi standard non polar	33892256
Neobetanin,4TMS,isomer #36	C[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O[Si](C)(C)C)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C3CC2C(=O)O)=CC(C(=O)O[Si](C)(C)C)=N1	4560.9	Semi standard non polar	33892256
Neobetanin,4TMS,isomer #37	C[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O[Si](C)(C)C)=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C3CC2C(=O)O[Si](C)(C)C)=CC(C(=O)O)=N1	4656.3	Semi standard non polar	33892256
Neobetanin,4TMS,isomer #38	C[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O[Si](C)(C)C)=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C3CC2C(=O)O)=CC(C(=O)O[Si](C)(C)C)=N1	4597.4	Semi standard non polar	33892256
Neobetanin,4TMS,isomer #39	C[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O[Si](C)(C)C)=C(OC4OC(CO)C(O)C(O)C4O)C=C3CC2C(=O)O[Si](C)(C)C)=CC(C(=O)O[Si](C)(C)C)=N1	4561.7	Semi standard non polar	33892256
Neobetanin,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)N(C=CC2=CC(C(=O)O)=NC(C(=O)O[Si](C)(C)C)=C2)C(C(=O)O)C3)C(O)C(O[Si](C)(C)C)C1O	4686.6	Semi standard non polar	33892256
Neobetanin,4TMS,isomer #40	C[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3CC2C(=O)O)=CC(C(=O)O)=N1	4712.9	Semi standard non polar	33892256
Neobetanin,4TMS,isomer #41	C[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3CC2C(=O)O[Si](C)(C)C)=CC(C(=O)O)=N1	4605.6	Semi standard non polar	33892256
Neobetanin,4TMS,isomer #42	C[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3CC2C(=O)O)=CC(C(=O)O[Si](C)(C)C)=N1	4562.0	Semi standard non polar	33892256
Neobetanin,4TMS,isomer #43	C[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3CC2C(=O)O[Si](C)(C)C)=CC(C(=O)O)=N1	4633.8	Semi standard non polar	33892256
Neobetanin,4TMS,isomer #44	C[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3CC2C(=O)O)=CC(C(=O)O[Si](C)(C)C)=N1	4582.1	Semi standard non polar	33892256
Neobetanin,4TMS,isomer #45	C[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C3CC2C(=O)O[Si](C)(C)C)=CC(C(=O)O[Si](C)(C)C)=N1	4495.5	Semi standard non polar	33892256
Neobetanin,4TMS,isomer #46	C[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3CC2C(=O)O[Si](C)(C)C)=CC(C(=O)O)=N1	4625.2	Semi standard non polar	33892256
Neobetanin,4TMS,isomer #47	C[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3CC2C(=O)O)=CC(C(=O)O[Si](C)(C)C)=N1	4576.3	Semi standard non polar	33892256
Neobetanin,4TMS,isomer #48	C[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C3CC2C(=O)O[Si](C)(C)C)=CC(C(=O)O[Si](C)(C)C)=N1	4469.4	Semi standard non polar	33892256
Neobetanin,4TMS,isomer #49	C[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C3CC2C(=O)O[Si](C)(C)C)=CC(C(=O)O[Si](C)(C)C)=N1	4493.3	Semi standard non polar	33892256
Neobetanin,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)N(C=CC2=CC(C(=O)O)=NC(C(=O)O[Si](C)(C)C)=C2)C(C(=O)O)C3)C(O)C(O)C1O[Si](C)(C)C	4717.9	Semi standard non polar	33892256
Neobetanin,4TMS,isomer #50	C[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(O)C=C2N1C=CC1=CC(C(=O)O)=NC(C(=O)O)=C1	4746.4	Semi standard non polar	33892256
Neobetanin,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)N(C=CC2=CC(C(=O)O)=NC(C(=O)O)=C2)C(C(=O)O[Si](C)(C)C)C3)C(O[Si](C)(C)C)C(O)C1O	4796.2	Semi standard non polar	33892256
Neobetanin,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)N(C=CC2=CC(C(=O)O)=NC(C(=O)O)=C2)C(C(=O)O[Si](C)(C)C)C3)C(O)C(O[Si](C)(C)C)C1O	4740.4	Semi standard non polar	33892256
Neobetanin,4TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)N(C=CC2=CC(C(=O)O)=NC(C(=O)O)=C2)C(C(=O)O[Si](C)(C)C)C3)C(O)C(O)C1O[Si](C)(C)C	4773.0	Semi standard non polar	33892256
Neobetanin,4TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)N(C=CC2=CC(C(=O)O)=NC(C(=O)O)=C2)C(C(=O)O)C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4848.1	Semi standard non polar	33892256
Neobetanin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O)=NC(C(=O)O)=C2)C(C(=O)O)C3)C(O)C(O)C1O	5314.3	Semi standard non polar	33892256
Neobetanin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O)C(O)C1O)CC(C(=O)O)N2C=CC1=CC(C(=O)O)=NC(C(=O)O)=C1	5326.5	Semi standard non polar	33892256
Neobetanin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C=C3CC2C(=O)O)=CC(C(=O)O)=N1	5299.8	Semi standard non polar	33892256
Neobetanin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O)C(O)C3O)=C(O)C=C2N1C=CC1=CC(C(=O)O)=NC(C(=O)O)=C1	5306.3	Semi standard non polar	33892256
Neobetanin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O)=NC(C(=O)O)=C2)C(C(=O)O)C3)OC(CO)C(O)C1O	5338.8	Semi standard non polar	33892256
Neobetanin,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O)=NC(C(=O)O)=C2)C(C(=O)O)C3)C1O	5328.1	Semi standard non polar	33892256
Neobetanin,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O)=NC(C(=O)O)=C2)C(C(=O)O)C3)C(O)C1O	5327.9	Semi standard non polar	33892256
Neobetanin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C(C)(C)C)N(C=CC2=CC(C(=O)O)=NC(C(=O)O)=C2)C(C(=O)O)C3)C(O)C(O)C1O	5397.8	Semi standard non polar	33892256
Neobetanin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O)C(O)C3O)=C(O[Si](C)(C)C(C)(C)C)C=C2N1C=CC1=CC(C(=O)O)=NC(C(=O)O)=C1	5394.0	Semi standard non polar	33892256
Neobetanin,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC4OC(CO)C(O)C(O)C4O)C=C3CC2C(=O)O)=CC(C(=O)O)=N1	5379.1	Semi standard non polar	33892256
Neobetanin,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3CC2C(=O)O)=CC(C(=O)O)=N1	5330.9	Semi standard non polar	33892256
Neobetanin,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3CC2C(=O)O)=CC(C(=O)O)=N1	5319.2	Semi standard non polar	33892256
Neobetanin,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3CC2C(=O)O)=CC(C(=O)O)=N1	5341.0	Semi standard non polar	33892256
Neobetanin,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C=C3CC2C(=O)O[Si](C)(C)C(C)(C)C)=CC(C(=O)O)=N1	5314.1	Semi standard non polar	33892256
Neobetanin,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C=C3CC2C(=O)O)=CC(C(=O)O[Si](C)(C)C(C)(C)C)=N1	5289.2	Semi standard non polar	33892256
Neobetanin,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C(O)C=C2N1C=CC1=CC(C(=O)O)=NC(C(=O)O)=C1	5347.1	Semi standard non polar	33892256
Neobetanin,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C(O)C=C2N1C=CC1=CC(C(=O)O)=NC(C(=O)O)=C1	5339.3	Semi standard non polar	33892256
Neobetanin,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C(O)C=C2N1C=CC1=CC(C(=O)O)=NC(C(=O)O)=C1	5360.4	Semi standard non polar	33892256
Neobetanin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O)=NC(C(=O)O[Si](C)(C)C(C)(C)C)=C2)C(C(=O)O)C3)C(O)C(O)C1O	5340.1	Semi standard non polar	33892256
Neobetanin,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O)=NC(C(=O)O)=C2)C(C(=O)O)C3)C(O[Si](C)(C)C(C)(C)C)C1O	5403.5	Semi standard non polar	33892256
Neobetanin,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1C(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O)=NC(C(=O)O)=C2)C(C(=O)O)C3)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	5413.7	Semi standard non polar	33892256
Neobetanin,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O)=NC(C(=O)O)=C2)C(C(=O)O)C3)C(O)C1O[Si](C)(C)C(C)(C)C	5380.6	Semi standard non polar	33892256
Neobetanin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O)=NC(C(=O)O)=C2)C(C(=O)O[Si](C)(C)C(C)(C)C)C3)C(O)C(O)C1O	5352.9	Semi standard non polar	33892256
Neobetanin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O)=NC(C(=O)O)=C2)C(C(=O)O)C3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5404.2	Semi standard non polar	33892256
Neobetanin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O)=NC(C(=O)O)=C2)C(C(=O)O)C3)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5381.1	Semi standard non polar	33892256
Neobetanin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O)=NC(C(=O)O)=C2)C(C(=O)O)C3)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5389.2	Semi standard non polar	33892256
Neobetanin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)CC(C(=O)O)N2C=CC1=CC(C(=O)O)=NC(C(=O)O)=C1	5395.4	Semi standard non polar	33892256
Neobetanin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)CC(C(=O)O)N2C=CC1=CC(C(=O)O)=NC(C(=O)O)=C1	5388.0	Semi standard non polar	33892256
Neobetanin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)CC(C(=O)O)N2C=CC1=CC(C(=O)O)=NC(C(=O)O)=C1	5415.1	Semi standard non polar	33892256
Neobetanin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C(C)(C)C)N(C=CC2=CC(C(=O)O)=NC(C(=O)O[Si](C)(C)C(C)(C)C)=C2)C(C(=O)O)C3)C(O)C(O)C1O	5404.0	Semi standard non polar	33892256
Neobetanin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O)=NC(C(=O)O[Si](C)(C)C(C)(C)C)=C2)C(C(=O)O)C3)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5382.3	Semi standard non polar	33892256
Neobetanin,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O)=NC(C(=O)O)=C2)C(C(=O)O[Si](C)(C)C(C)(C)C)C3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5440.8	Semi standard non polar	33892256
Neobetanin,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O)=NC(C(=O)O)=C2)C(C(=O)O[Si](C)(C)C(C)(C)C)C3)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5406.3	Semi standard non polar	33892256
Neobetanin,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O)=NC(C(=O)O)=C2)C(C(=O)O[Si](C)(C)C(C)(C)C)C3)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5423.5	Semi standard non polar	33892256
Neobetanin,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O)=NC(C(=O)O)=C2)C(C(=O)O)C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5499.6	Semi standard non polar	33892256
Neobetanin,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O)=NC(C(=O)O)=C2)C(C(=O)O)C3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5519.1	Semi standard non polar	33892256
Neobetanin,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O)=NC(C(=O)O)=C2)C(C(=O)O)C3)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5492.0	Semi standard non polar	33892256
Neobetanin,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)CC(C(=O)O)N2C=CC1=CC(C(=O)O)=NC(C(=O)O)=C1	5455.9	Semi standard non polar	33892256
Neobetanin,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)CC(C(=O)O)N2C=CC1=CC(C(=O)O)=NC(C(=O)O)=C1	5487.6	Semi standard non polar	33892256
Neobetanin,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C(O[Si](C)(C)C(C)(C)C)C=C2N1C=CC1=CC(C(=O)O)=NC(C(=O)O)=C1	5433.3	Semi standard non polar	33892256
Neobetanin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C(C)(C)C)N(C=CC2=CC(C(=O)O)=NC(C(=O)O)=C2)C(C(=O)O[Si](C)(C)C(C)(C)C)C3)C(O)C(O)C1O	5437.6	Semi standard non polar	33892256
Neobetanin,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3CC2C(=O)O)=CC(C(=O)O)=N1	5406.1	Semi standard non polar	33892256
Neobetanin,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)CC(C(=O)O)N2C=CC1=CC(C(=O)O)=NC(C(=O)O)=C1	5483.4	Semi standard non polar	33892256
Neobetanin,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C(O[Si](C)(C)C(C)(C)C)C=C2N1C=CC1=CC(C(=O)O)=NC(C(=O)O)=C1	5415.9	Semi standard non polar	33892256
Neobetanin,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3CC2C(=O)O)=CC(C(=O)O)=N1	5382.2	Semi standard non polar	33892256
Neobetanin,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C2N1C=CC1=CC(C(=O)O)=NC(C(=O)O)=C1	5445.3	Semi standard non polar	33892256
Neobetanin,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3CC2C(=O)O)=CC(C(=O)O)=N1	5414.0	Semi standard non polar	33892256
Neobetanin,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC4OC(CO)C(O)C(O)C4O)C=C3CC2C(=O)O[Si](C)(C)C(C)(C)C)=CC(C(=O)O)=N1	5400.9	Semi standard non polar	33892256
Neobetanin,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC4OC(CO)C(O)C(O)C4O)C=C3CC2C(=O)O)=CC(C(=O)O[Si](C)(C)C(C)(C)C)=N1	5369.5	Semi standard non polar	33892256
Neobetanin,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3CC2C(=O)O)=CC(C(=O)O)=N1	5356.3	Semi standard non polar	33892256
Neobetanin,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3CC2C(=O)O)=CC(C(=O)O)=N1	5382.1	Semi standard non polar	33892256
Neobetanin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C(C)(C)C)N(C=CC2=CC(C(=O)O)=NC(C(=O)O)=C2)C(C(=O)O)C3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5505.6	Semi standard non polar	33892256
Neobetanin,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3CC2C(=O)O[Si](C)(C)C(C)(C)C)=CC(C(=O)O)=N1	5326.9	Semi standard non polar	33892256
Neobetanin,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O)=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3CC2C(=O)O)=CC(C(=O)O[Si](C)(C)C(C)(C)C)=N1	5311.2	Semi standard non polar	33892256
Neobetanin,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3CC2C(=O)O)=CC(C(=O)O)=N1	5383.4	Semi standard non polar	33892256
Neobetanin,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3CC2C(=O)O[Si](C)(C)C(C)(C)C)=CC(C(=O)O)=N1	5316.5	Semi standard non polar	33892256
Neobetanin,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O)=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3CC2C(=O)O)=CC(C(=O)O[Si](C)(C)C(C)(C)C)=N1	5304.9	Semi standard non polar	33892256
Neobetanin,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3CC2C(=O)O[Si](C)(C)C(C)(C)C)=CC(C(=O)O)=N1	5331.3	Semi standard non polar	33892256
Neobetanin,3TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3CC2C(=O)O)=CC(C(=O)O[Si](C)(C)C(C)(C)C)=N1	5301.8	Semi standard non polar	33892256
Neobetanin,3TBDMS,isomer #37	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(C=CN2C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C=C3CC2C(=O)O[Si](C)(C)C(C)(C)C)=CC(C(=O)O[Si](C)(C)C(C)(C)C)=N1	5287.5	Semi standard non polar	33892256
Neobetanin,3TBDMS,isomer #38	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)=C(O)C=C2N1C=CC1=CC(C(=O)O)=NC(C(=O)O)=C1	5395.7	Semi standard non polar	33892256
Neobetanin,3TBDMS,isomer #39	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)=C(O)C=C2N1C=CC1=CC(C(=O)O)=NC(C(=O)O)=C1	5419.8	Semi standard non polar	33892256
Neobetanin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C(C)(C)C)N(C=CC2=CC(C(=O)O)=NC(C(=O)O)=C2)C(C(=O)O)C3)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5469.8	Semi standard non polar	33892256
Neobetanin,3TBDMS,isomer #40	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C(O)C=C2N1C=CC1=CC(C(=O)O)=NC(C(=O)O)=C1	5420.2	Semi standard non polar	33892256
Neobetanin,3TBDMS,isomer #41	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O)=NC(C(=O)O)=C2)C(C(=O)O)C3)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5475.5	Semi standard non polar	33892256
Neobetanin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C(C)(C)C)N(C=CC2=CC(C(=O)O)=NC(C(=O)O)=C2)C(C(=O)O)C3)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5484.9	Semi standard non polar	33892256
Neobetanin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O[Si](C)(C)C(C)(C)C)=NC(C(=O)O[Si](C)(C)C(C)(C)C)=C2)C(C(=O)O)C3)C(O)C(O)C1O	5307.4	Semi standard non polar	33892256
Neobetanin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O)=NC(C(=O)O[Si](C)(C)C(C)(C)C)=C2)C(C(=O)O[Si](C)(C)C(C)(C)C)C3)C(O)C(O)C1O	5334.6	Semi standard non polar	33892256
Neobetanin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O)=NC(C(=O)O[Si](C)(C)C(C)(C)C)=C2)C(C(=O)O)C3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5397.0	Semi standard non polar	33892256
Neobetanin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N(C=CC2=CC(C(=O)O)=NC(C(=O)O[Si](C)(C)C(C)(C)C)=C2)C(C(=O)O)C3)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5372.2	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 - Neobetanin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ue9-6811490000-70cb867da8cffd9d0cf2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobetanin GC-MS (2 TMS) - 70eV, Positive	splash10-004l-3735239000-ae50a8b8d868ea91e17a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobetanin GC-MS ("Neobetanin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobetanin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobetanin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobetanin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobetanin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobetanin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobetanin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobetanin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobetanin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobetanin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobetanin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobetanin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobetanin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobetanin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobetanin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobetanin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobetanin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobetanin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobetanin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobetanin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobetanin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobetanin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobetanin GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-14	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 - Neobetanin 10V, Positive-QTOF	splash10-00lj-0109070000-f4fa58c6290d2af6a96a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neobetanin 20V, Positive-QTOF	splash10-00ku-0309010000-062e7f7e99e1dd85812d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neobetanin 40V, Positive-QTOF	splash10-000l-1509000000-3220cd04fadb7b4d9c31	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neobetanin 10V, Negative-QTOF	splash10-0f9b-1205390000-011b262b0ca17d8e73cc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neobetanin 20V, Negative-QTOF	splash10-000i-0209230000-e100b740ac8a7b3f946e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neobetanin 40V, Negative-QTOF	splash10-000f-4509000000-16ecf5ecbf49cee74c03	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neobetanin 10V, Negative-QTOF	splash10-052r-0000930000-12618c4022c2514049ce	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neobetanin 20V, Negative-QTOF	splash10-0a4r-0003910000-0e11df4026aa4cbf558d	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neobetanin 40V, Negative-QTOF	splash10-01p6-1009100000-1bd8cf9244a14621c730	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neobetanin 10V, Positive-QTOF	splash10-000t-0002190000-87413688b7be48691607	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neobetanin 20V, Positive-QTOF	splash10-052u-0107960000-338ad851fe20885fa79a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neobetanin 40V, Positive-QTOF	splash10-0py4-4129600000-7381d4ef7a8ec2a844ac	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	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

Not Available

KNApSAcK ID

C00057514

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

153274920

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1809141

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 Neobetanin (HMDB0029405)

MOL for HMDB0029405 (Neobetanin)

3D MOL for HMDB0029405 (Neobetanin)

3D SDF for HMDB0029405 (Neobetanin)

3D-SDF for HMDB0029405 (Neobetanin)

PDB for HMDB0029405 (Neobetanin)

3D PDB for HMDB0029405 (Neobetanin)

SMILES for HMDB0029405 (Neobetanin)

INCHI for HMDB0029405 (Neobetanin)

Structure for HMDB0029405 (Neobetanin)

3D Structure for HMDB0029405 (Neobetanin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra