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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:13:43 UTC

Update Date

2022-03-07 02:53:44 UTC

HMDB ID

HMDB0033494

Secondary Accession Numbers

HMDB33494

Metabolite Identification

Common Name

Tetronasin

Description

Tetronasin, also known as ici 139603, belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Based on a literature review a small amount of articles have been published on Tetronasin.

Structure

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


  Mrv1652305171804192D          

 43 46  0  0  0  0            999 V2000
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109   -6.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -7.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0408   -8.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -7.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -6.6724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -8.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255   -8.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815   -8.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0966   -9.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322  -10.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527  -10.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5882  -11.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1033  -11.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4389  -12.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2828  -11.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9473  -10.9667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7979  -12.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9591   -9.9616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4071  -10.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5866  -10.4885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9690  -12.7103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 25 26  1  4  0  0  0
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 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 10  5  1  0  0  0  0
 21 15  1  0  0  0  0
 32 26  1  0  0  0  0
 41 36  1  0  0  0  0
 35 43  1  4  0  0  0
M  END

HMDB0033494
     RDKit          3D
Tetronasin
 97100  0  0  0  0  0  0  0  0999 V2000
    9.8779   -0.6162   -1.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5767   -0.1464   -1.2594 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3829    0.2192    0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0572    1.6779    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -0.6558    0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9663   -0.4365    2.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7381    0.4631    1.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    0.3622    3.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1234    0.0572    0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0002   -0.9462    0.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5060   -2.2391    1.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701   -1.2224   -0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732   -1.0616   -1.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8327    1.2509   -2.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652305171804192D          

 43 46  0  0  0  0            999 V2000
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0033494

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(C)C1CC(C)C(O1)C(C)C=CC1CCC(C)C(O1)C(CO)=CC1CCCC(C)C1C(C)C(O)=C1C(=O)COC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H54O8/c1-19-9-8-10-25(30(19)23(5)32(38)31-28(37)18-41-35(31)39)16-26(17-36)34-21(3)12-14-27(42-34)13-11-20(2)33-22(4)15-29(43-33)24(6)40-7/h11,13,16,19-25,27,29-30,33-34,36,38H,8-10,12,14-15,17-18H2,1-7H3

> <INCHI_KEY>
XZJAKURZQBNKKX-UHFFFAOYSA-N

> <FORMULA>
C35H54O8

> <MOLECULAR_WEIGHT>
602.809

> <EXACT_MASS>
602.381868699

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
68.03598497380926

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(1-hydroxy-2-{2-[3-hydroxy-2-(6-{3-[5-(1-methoxyethyl)-3-methyloxolan-2-yl]but-1-en-1-yl}-3-methyloxan-2-yl)prop-1-en-1-yl]-6-methylcyclohexyl}propylidene)oxolane-2,4-dione

> <ALOGPS_LOGP>
4.92

> <JCHEM_LOGP>
5.656212867999998

> <ALOGPS_LOGS>
-5.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.962292564936885

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.838498984446339

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7607875646817535

> <JCHEM_POLAR_SURFACE_AREA>
111.52000000000002

> <JCHEM_REFRACTIVITY>
168.42600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(1-hydroxy-2-{2-[3-hydroxy-2-(6-{3-[5-(1-methoxyethyl)-3-methyloxolan-2-yl]but-1-en-1-yl}-3-methyloxan-2-yl)prop-1-en-1-yl]-6-methylcyclohexyl}propylidene)oxolane-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033494
     RDKit          3D
Tetronasin
 97100  0  0  0  0  0  0  0  0999 V2000
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 18 73  1  0
 19 74  1  0
 21 75  1  0
 22 76  1  0
 23 77  1  0
 23 78  1  0
 24 79  1  0
 24 80  1  0
 25 81  1  0
 25 82  1  0
 26 83  1  0
 27 84  1  0
 27 85  1  0
 27 86  1  0
 28 87  1  0
 29 88  1  0
 30 89  1  0
 30 90  1  0
 30 91  1  0
 32 92  1  0
 36 93  1  0
 36 94  1  0
 40 95  1  0
 40 96  1  0
 41 97  1  0
M  END

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.247 -12.455   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.771 -13.920   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.676 -15.166   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.231 -13.920   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.755 -12.455   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.326 -15.166   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.794 -15.005   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.952 -16.573   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.047 -17.818   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.673 -19.225   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.205 -19.386   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.831 -20.793   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.926 -22.039   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.553 -23.446   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.395 -21.878   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.768 -20.471   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.489 -23.124   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.116 -24.531   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.211 -25.777   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.042 -22.963   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.947 -24.209   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.321 -25.616   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.226 -26.862   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.758 -26.701   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.384 -25.294   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.916 -25.133   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.479 -24.048   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.105 -22.641   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.200 -21.395   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.637 -22.480   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.263 -21.073   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.770 -20.753   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -7.914 -21.783   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -6.931 -19.221   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.524 -18.595   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.493 -19.740   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.962 -19.579   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -5.542 -23.726   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9    5                                                       
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20   15                                                       
CONECT   22   20   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   26                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   43                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   36                                                  
CONECT   42   41                                                            
CONECT   43   35                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

COMPND    HMDB0033494
HETATM    1  C1  UNL     1       9.878  -0.616  -1.467  1.00  0.00           C  
HETATM    2  O1  UNL     1       8.577  -0.146  -1.259  1.00  0.00           O  
HETATM    3  C2  UNL     1       8.383   0.219   0.091  1.00  0.00           C  
HETATM    4  C3  UNL     1       8.057   1.678   0.096  1.00  0.00           C  
HETATM    5  C4  UNL     1       7.262  -0.656   0.612  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.966  -0.437   2.048  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.738   0.463   1.988  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.876   0.362   3.196  1.00  0.00           C  
HETATM    9  C8  UNL     1       5.123   0.057   0.689  1.00  0.00           C  
HETATM   10  C9  UNL     1       4.000  -0.946   0.777  1.00  0.00           C  
HETATM   11  C10 UNL     1       4.506  -2.239   1.407  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.570  -1.222  -0.629  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.373  -1.062  -1.121  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.265  -0.560  -0.276  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.448   0.861   0.146  1.00  0.00           C  
HETATM   16  C15 UNL     1       0.362   1.795  -0.383  1.00  0.00           C  
HETATM   17  C16 UNL     1      -0.073   1.318  -1.776  1.00  0.00           C  
HETATM   18  C17 UNL     1       1.161   1.481  -2.690  1.00  0.00           C  
HETATM   19  C18 UNL     1      -0.482  -0.100  -1.772  1.00  0.00           C  
HETATM   20  C19 UNL     1      -1.981  -0.334  -1.744  1.00  0.00           C  
HETATM   21  C20 UNL     1      -2.877   0.591  -1.640  1.00  0.00           C  
HETATM   22  C21 UNL     1      -4.320   0.369  -1.613  1.00  0.00           C  
HETATM   23  C22 UNL     1      -4.833   1.251  -2.792  1.00  0.00           C  
HETATM   24  C23 UNL     1      -6.273   0.983  -3.065  1.00  0.00           C  
HETATM   25  C24 UNL     1      -6.900   0.197  -1.965  1.00  0.00           C  
HETATM   26  C25 UNL     1      -6.512   0.709  -0.598  1.00  0.00           C  
HETATM   27  C26 UNL     1      -7.283   1.988  -0.282  1.00  0.00           C  
HETATM   28  C27 UNL     1      -5.020   0.888  -0.409  1.00  0.00           C  
HETATM   29  C28 UNL     1      -4.670   0.355   0.919  1.00  0.00           C  
HETATM   30  C29 UNL     1      -3.217   0.517   1.302  1.00  0.00           C  
HETATM   31  C30 UNL     1      -5.090  -1.003   1.253  1.00  0.00           C  
HETATM   32  O2  UNL     1      -4.439  -2.052   0.617  1.00  0.00           O  
HETATM   33  C31 UNL     1      -6.039  -1.335   2.110  1.00  0.00           C  
HETATM   34  C32 UNL     1      -6.901  -0.494   2.932  1.00  0.00           C  
HETATM   35  O3  UNL     1      -7.192   0.709   2.725  1.00  0.00           O  
HETATM   36  C33 UNL     1      -7.374  -1.355   4.078  1.00  0.00           C  
HETATM   37  O4  UNL     1      -7.498  -2.615   3.409  1.00  0.00           O  
HETATM   38  C34 UNL     1      -6.473  -2.711   2.462  1.00  0.00           C  
HETATM   39  O5  UNL     1      -5.981  -3.748   1.972  1.00  0.00           O  
HETATM   40  C35 UNL     1      -2.334  -1.776  -1.840  1.00  0.00           C  
HETATM   41  O6  UNL     1      -1.719  -2.389  -0.732  1.00  0.00           O  
HETATM   42  O7  UNL     1       0.026  -0.878  -0.765  1.00  0.00           O  
HETATM   43  O8  UNL     1       6.149  -0.415  -0.132  1.00  0.00           O  
HETATM   44  H1  UNL     1       9.943  -0.878  -2.537  1.00  0.00           H  
HETATM   45  H2  UNL     1      10.643   0.157  -1.261  1.00  0.00           H  
HETATM   46  H3  UNL     1      10.010  -1.524  -0.827  1.00  0.00           H  
HETATM   47  H4  UNL     1       9.337   0.026   0.615  1.00  0.00           H  
HETATM   48  H5  UNL     1       8.238   2.180   1.068  1.00  0.00           H  
HETATM   49  H6  UNL     1       7.042   1.845  -0.293  1.00  0.00           H  
HETATM   50  H7  UNL     1       8.780   2.170  -0.617  1.00  0.00           H  
HETATM   51  H8  UNL     1       7.634  -1.709   0.481  1.00  0.00           H  
HETATM   52  H9  UNL     1       6.710  -1.336   2.633  1.00  0.00           H  
HETATM   53  H10 UNL     1       7.791   0.054   2.609  1.00  0.00           H  
HETATM   54  H11 UNL     1       6.075   1.537   1.880  1.00  0.00           H  
HETATM   55  H12 UNL     1       3.800   0.373   2.949  1.00  0.00           H  
HETATM   56  H13 UNL     1       5.156  -0.450   3.902  1.00  0.00           H  
HETATM   57  H14 UNL     1       5.009   1.308   3.818  1.00  0.00           H  
HETATM   58  H15 UNL     1       4.772   0.998   0.163  1.00  0.00           H  
HETATM   59  H16 UNL     1       3.146  -0.622   1.363  1.00  0.00           H  
HETATM   60  H17 UNL     1       3.786  -3.064   1.114  1.00  0.00           H  
HETATM   61  H18 UNL     1       4.498  -2.231   2.497  1.00  0.00           H  
HETATM   62  H19 UNL     1       5.474  -2.564   1.019  1.00  0.00           H  
HETATM   63  H20 UNL     1       4.381  -1.598  -1.275  1.00  0.00           H  
HETATM   64  H21 UNL     1       2.226  -1.315  -2.178  1.00  0.00           H  
HETATM   65  H22 UNL     1       1.352  -1.173   0.687  1.00  0.00           H  
HETATM   66  H23 UNL     1       1.400   0.998   1.268  1.00  0.00           H  
HETATM   67  H24 UNL     1       2.437   1.272  -0.137  1.00  0.00           H  
HETATM   68  H25 UNL     1      -0.505   1.810   0.294  1.00  0.00           H  
HETATM   69  H26 UNL     1       0.823   2.786  -0.515  1.00  0.00           H  
HETATM   70  H27 UNL     1      -0.799   2.060  -2.131  1.00  0.00           H  
HETATM   71  H28 UNL     1       1.290   0.567  -3.300  1.00  0.00           H  
HETATM   72  H29 UNL     1       1.003   2.306  -3.416  1.00  0.00           H  
HETATM   73  H30 UNL     1       2.084   1.637  -2.101  1.00  0.00           H  
HETATM   74  H31 UNL     1      -0.168  -0.598  -2.738  1.00  0.00           H  
HETATM   75  H32 UNL     1      -2.556   1.640  -1.554  1.00  0.00           H  
HETATM   76  H33 UNL     1      -4.665  -0.646  -1.807  1.00  0.00           H  
HETATM   77  H34 UNL     1      -4.725   2.321  -2.520  1.00  0.00           H  
HETATM   78  H35 UNL     1      -4.181   1.084  -3.678  1.00  0.00           H  
HETATM   79  H36 UNL     1      -6.842   1.892  -3.329  1.00  0.00           H  
HETATM   80  H37 UNL     1      -6.310   0.330  -3.987  1.00  0.00           H  
HETATM   81  H38 UNL     1      -6.655  -0.875  -2.106  1.00  0.00           H  
HETATM   82  H39 UNL     1      -8.002   0.274  -2.098  1.00  0.00           H  
HETATM   83  H40 UNL     1      -6.922  -0.052   0.114  1.00  0.00           H  
HETATM   84  H41 UNL     1      -7.498   2.565  -1.205  1.00  0.00           H  
HETATM   85  H42 UNL     1      -6.590   2.621   0.323  1.00  0.00           H  
HETATM   86  H43 UNL     1      -8.234   1.791   0.224  1.00  0.00           H  
HETATM   87  H44 UNL     1      -4.873   2.012  -0.428  1.00  0.00           H  
HETATM   88  H45 UNL     1      -5.210   1.037   1.667  1.00  0.00           H  
HETATM   89  H46 UNL     1      -2.777   1.454   0.953  1.00  0.00           H  
HETATM   90  H47 UNL     1      -2.615  -0.398   1.064  1.00  0.00           H  
HETATM   91  H48 UNL     1      -3.190   0.549   2.421  1.00  0.00           H  
HETATM   92  H49 UNL     1      -3.771  -2.631   1.135  1.00  0.00           H  
HETATM   93  H50 UNL     1      -6.538  -1.460   4.786  1.00  0.00           H  
HETATM   94  H51 UNL     1      -8.312  -1.004   4.501  1.00  0.00           H  
HETATM   95  H52 UNL     1      -3.370  -2.034  -1.877  1.00  0.00           H  
HETATM   96  H53 UNL     1      -1.876  -2.219  -2.786  1.00  0.00           H  
HETATM   97  H54 UNL     1      -1.897  -3.363  -0.730  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3
CONECT    3    4    5   47
CONECT    4   48   49   50
CONECT    5    6   43   51
CONECT    6    7   52   53
CONECT    7    8    9   54
CONECT    8   55   56   57
CONECT    9   10   43   58
CONECT   10   11   12   59
CONECT   11   60   61   62
CONECT   12   13   13   63
CONECT   13   14   64
CONECT   14   15   42   65
CONECT   15   16   66   67
CONECT   16   17   68   69
CONECT   17   18   19   70
CONECT   18   71   72   73
CONECT   19   20   42   74
CONECT   20   21   21   40
CONECT   21   22   75
CONECT   22   23   28   76
CONECT   23   24   77   78
CONECT   24   25   79   80
CONECT   25   26   81   82
CONECT   26   27   28   83
CONECT   27   84   85   86
CONECT   28   29   87
CONECT   29   30   31   88
CONECT   30   89   90   91
CONECT   31   32   33   33
CONECT   32   92
CONECT   33   34   38
CONECT   34   35   35   36
CONECT   36   37   93   94
CONECT   37   38
CONECT   38   39   39
CONECT   40   41   95   96
CONECT   41   97
END

HMDB0033494
     RDKit          3D
Tetronasin
 97100  0  0  0  0  0  0  0  0999 V2000
    9.8779   -0.6162   -1.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5767   -0.1464   -1.2594 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3829    0.2192    0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0572    1.6779    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -0.6558    0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9663   -0.4365    2.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7381    0.4631    1.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    0.3622    3.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1234    0.0572    0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0002   -0.9462    0.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5060   -2.2391    1.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701   -1.2224   -0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732   -1.0616   -1.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654   -0.5604   -0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4478    0.8608    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616    1.7948   -0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0730    1.3175   -1.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610    1.4813   -2.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4819   -0.0996   -1.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9813   -0.3342   -1.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8766    0.5908   -1.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3199    0.3692   -1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8327    1.2509   -2.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2733    0.9828   -3.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8995    0.1966   -1.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5117    0.7095   -0.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2826    1.9881   -0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0203    0.8880   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6698    0.3553    0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2169    0.5174    1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0896   -1.0030    1.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4388   -2.0519    0.6173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0394   -1.3353    2.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9013   -0.4944    2.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1922    0.7089    2.7254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3740   -1.3553    4.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4981   -2.6150    3.4095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4732   -2.7111    2.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9812   -3.7484    1.9721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3342   -1.7761   -1.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7188   -2.3886   -0.7316 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0262   -0.8782   -0.7647 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1485   -0.4153   -0.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9433   -0.8776   -2.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6433    0.1572   -1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0096   -1.5239   -0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3367    0.0264    0.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2377    2.1796    1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0423    1.8452   -0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7795    2.1704   -0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6337   -1.7094    0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7103   -1.3361    2.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7912    0.0536    2.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0754    1.5366    1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8003    0.3726    2.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1564   -0.4497    3.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0088    1.3075    3.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7722    0.9984    0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1456   -0.6222    1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865   -3.0640    1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4981   -2.2314    2.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4736   -2.5643    1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3814   -1.5977   -1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257   -1.3148   -2.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3518   -1.1726    0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3996    0.9980    1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    1.2716   -0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5048    1.8102    0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230    2.7860   -0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7989    2.0597   -2.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2905    0.5671   -3.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0027    2.3065   -3.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0840    1.6365   -2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676   -0.5984   -2.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5562    1.6402   -1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6646   -0.6464   -1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7246    2.3210   -2.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1812    1.0837   -3.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8419    1.8916   -3.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3101    0.3296   -3.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6548   -0.8752   -2.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0017    0.2736   -2.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9217   -0.0521    0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4979    2.5645   -1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5901    2.6208    0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2342    1.7909    0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8733    2.0119   -0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2096    1.0367    1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7769    1.4543    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6153   -0.3982    1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1904    0.5487    2.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7706   -2.6310    1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5382   -1.4600    4.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3125   -1.0036    4.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3703   -2.0336   -1.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8757   -2.2185   -2.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8972   -3.3627   -0.7297 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
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 41 97  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Antibiotic m 139603	HMDB
ICI 139603	HMDB
m 139603	HMDB
Tetronasina	HMDB
Tetronasine	HMDB
Tetronasinum	HMDB

Chemical Formula

C₃₅H₅₄O₈

Average Molecular Weight

602.809

Monoisotopic Molecular Weight

602.381868699

IUPAC Name

3-(1-hydroxy-2-{2-[3-hydroxy-2-(6-{3-[5-(1-methoxyethyl)-3-methyloxolan-2-yl]but-1-en-1-yl}-3-methyloxan-2-yl)prop-1-en-1-yl]-6-methylcyclohexyl}propylidene)oxolane-2,4-dione

Traditional Name

3-(1-hydroxy-2-{2-[3-hydroxy-2-(6-{3-[5-(1-methoxyethyl)-3-methyloxolan-2-yl]but-1-en-1-yl}-3-methyloxan-2-yl)prop-1-en-1-yl]-6-methylcyclohexyl}propylidene)oxolane-2,4-dione

CAS Registry Number

75139-06-9

SMILES

COC(C)C1CC(C)C(O1)C(C)C=CC1CCC(C)C(O1)C(CO)=CC1CCCC(C)C1C(C)C(O)=C1C(=O)COC1=O

InChI Identifier

InChI=1S/C35H54O8/c1-19-9-8-10-25(30(19)23(5)32(38)31-28(37)18-41-35(31)39)16-26(17-36)34-21(3)12-14-27(42-34)13-11-20(2)33-22(4)15-29(43-33)24(6)40-7/h11,13,16,19-25,27,29-30,33-34,36,38H,8-10,12,14-15,17-18H2,1-7H3

InChI Key

XZJAKURZQBNKKX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Terpene lactone
Monocyclic monoterpenoid
Monoterpenoid
3-furanone
Gamma butyrolactone
Oxane
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Oxolane
Carboxylic acid ester
Ketone
Lactone
Cyclic ketone
Carboxylic acid derivative
Dialkyl ether
Enol
Ether
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Alcohol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Primary alcohol
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033494)
Membrane (HMDB: HMDB0033494)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	690.68 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0.0041 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.603 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00072 g/L	ALOGPS
logP	4.92	ALOGPS
logP	5.66	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	2.84	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	111.52 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	168.43 m³·mol⁻¹	ChemAxon
Polarizability	68.04 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	237.92	30932474
DeepCCS	[M-H]-	235.524	30932474
DeepCCS	[M-2H]-	268.408	30932474
DeepCCS	[M+Na]+	243.832	30932474
AllCCS	[M+H]+	242.3	32859911
AllCCS	[M+H-H2O]+	240.9	32859911
AllCCS	[M+NH4]+	243.6	32859911
AllCCS	[M+Na]+	243.9	32859911
AllCCS	[M-H]-	240.3	32859911
AllCCS	[M+Na-2H]-	245.1	32859911
AllCCS	[M+HCOO]-	250.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tetronasin	COC(C)C1CC(C)C(O1)C(C)C=CC1CCC(C)C(O1)C(CO)=CC1CCCC(C)C1C(C)C(O)=C1C(=O)COC1=O	4897.1	Standard polar	33892256
Tetronasin	COC(C)C1CC(C)C(O1)C(C)C=CC1CCC(C)C(O1)C(CO)=CC1CCCC(C)C1C(C)C(O)=C1C(=O)COC1=O	3707.5	Standard non polar	33892256
Tetronasin	COC(C)C1CC(C)C(O1)C(C)C=CC1CCC(C)C(O1)C(CO)=CC1CCCC(C)C1C(C)C(O)=C1C(=O)COC1=O	4001.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tetronasin,1TMS,isomer #1	COC(C)C1CC(C)C(C(C)C=CC2CCC(C)C(C(=CC3CCCC(C)C3C(C)C(O)=C3C(=O)COC3=O)CO[Si](C)(C)C)O2)O1	4354.0	Semi standard non polar	33892256
Tetronasin,1TMS,isomer #2	COC(C)C1CC(C)C(C(C)C=CC2CCC(C)C(C(=CC3CCCC(C)C3C(C)C(O[Si](C)(C)C)=C3C(=O)COC3=O)CO)O2)O1	4318.9	Semi standard non polar	33892256
Tetronasin,1TMS,isomer #3	COC(C)C1CC(C)C(C(C)C=CC2CCC(C)C(C(=CC3CCCC(C)C3C(C)C(O)=C3C(=O)OC=C3O[Si](C)(C)C)CO)O2)O1	4450.5	Semi standard non polar	33892256
Tetronasin,2TMS,isomer #1	COC(C)C1CC(C)C(C(C)C=CC2CCC(C)C(C(=CC3CCCC(C)C3C(C)C(O[Si](C)(C)C)=C3C(=O)COC3=O)CO[Si](C)(C)C)O2)O1	4260.2	Semi standard non polar	33892256
Tetronasin,2TMS,isomer #2	COC(C)C1CC(C)C(C(C)C=CC2CCC(C)C(C(=CC3CCCC(C)C3C(C)C(O)=C3C(=O)OC=C3O[Si](C)(C)C)CO[Si](C)(C)C)O2)O1	4373.2	Semi standard non polar	33892256
Tetronasin,2TMS,isomer #3	COC(C)C1CC(C)C(C(C)C=CC2CCC(C)C(C(=CC3CCCC(C)C3C(C)C(O[Si](C)(C)C)=C3C(=O)OC=C3O[Si](C)(C)C)CO)O2)O1	4349.9	Semi standard non polar	33892256
Tetronasin,3TMS,isomer #1	COC(C)C1CC(C)C(C(C)C=CC2CCC(C)C(C(=CC3CCCC(C)C3C(C)C(O[Si](C)(C)C)=C3C(=O)OC=C3O[Si](C)(C)C)CO[Si](C)(C)C)O2)O1	4280.2	Semi standard non polar	33892256
Tetronasin,3TMS,isomer #1	COC(C)C1CC(C)C(C(C)C=CC2CCC(C)C(C(=CC3CCCC(C)C3C(C)C(O[Si](C)(C)C)=C3C(=O)OC=C3O[Si](C)(C)C)CO[Si](C)(C)C)O2)O1	4137.8	Standard non polar	33892256
Tetronasin,1TBDMS,isomer #1	COC(C)C1CC(C)C(C(C)C=CC2CCC(C)C(C(=CC3CCCC(C)C3C(C)C(O)=C3C(=O)COC3=O)CO[Si](C)(C)C(C)(C)C)O2)O1	4555.5	Semi standard non polar	33892256
Tetronasin,1TBDMS,isomer #2	COC(C)C1CC(C)C(C(C)C=CC2CCC(C)C(C(=CC3CCCC(C)C3C(C)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)COC3=O)CO)O2)O1	4548.0	Semi standard non polar	33892256
Tetronasin,1TBDMS,isomer #3	COC(C)C1CC(C)C(C(C)C=CC2CCC(C)C(C(=CC3CCCC(C)C3C(C)C(O)=C3C(=O)OC=C3O[Si](C)(C)C(C)(C)C)CO)O2)O1	4670.7	Semi standard non polar	33892256
Tetronasin,2TBDMS,isomer #1	COC(C)C1CC(C)C(C(C)C=CC2CCC(C)C(C(=CC3CCCC(C)C3C(C)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)COC3=O)CO[Si](C)(C)C(C)(C)C)O2)O1	4694.2	Semi standard non polar	33892256
Tetronasin,2TBDMS,isomer #2	COC(C)C1CC(C)C(C(C)C=CC2CCC(C)C(C(=CC3CCCC(C)C3C(C)C(O)=C3C(=O)OC=C3O[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)O2)O1	4794.0	Semi standard non polar	33892256
Tetronasin,2TBDMS,isomer #3	COC(C)C1CC(C)C(C(C)C=CC2CCC(C)C(C(=CC3CCCC(C)C3C(C)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)OC=C3O[Si](C)(C)C(C)(C)C)CO)O2)O1	4789.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tetronasin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetronasin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetronasin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetronasin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetronasin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetronasin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetronasin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetronasin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetronasin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetronasin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetronasin GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetronasin GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetronasin GC-MS ("Tetronasin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-20	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 - Tetronasin 10V, Positive-QTOF	splash10-0gw0-1353093000-2934376496240372eaae	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetronasin 20V, Positive-QTOF	splash10-03fr-0798140000-fa8ee0eebb76ef62254b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetronasin 40V, Positive-QTOF	splash10-0a4i-9130030000-69e61a6b7d72ed3411a1	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetronasin 10V, Negative-QTOF	splash10-0udi-3102049000-8becad01aaa1d572f381	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetronasin 20V, Negative-QTOF	splash10-0002-9102061000-0b072a518224f4313054	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetronasin 40V, Negative-QTOF	splash10-0006-9113380000-57f23a267345c661fd84	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetronasin 10V, Positive-QTOF	splash10-0v4i-1110391000-db74207d0ea31c32dce9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetronasin 20V, Positive-QTOF	splash10-0pb9-6200391000-76341071026a1b7f237e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetronasin 40V, Positive-QTOF	splash10-00fr-1902121000-282f1cefc066d204cbb2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetronasin 10V, Negative-QTOF	splash10-0udi-0100298000-dd83a9cdeafa462a9acd	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetronasin 20V, Negative-QTOF	splash10-0pbc-4100692000-c13f29eca2f62f9f5ad5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetronasin 40V, Negative-QTOF	splash10-05i0-5810190000-cbbad53c89fdbd55fc97	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

FDB011545

KNApSAcK ID

C00055418

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

54729278

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1669671

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Tetronasin (HMDB0033494)

MOL for HMDB0033494 (Tetronasin)

3D MOL for HMDB0033494 (Tetronasin)

3D SDF for HMDB0033494 (Tetronasin)

3D-SDF for HMDB0033494 (Tetronasin)

PDB for HMDB0033494 (Tetronasin)

3D PDB for HMDB0033494 (Tetronasin)

SMILES for HMDB0033494 (Tetronasin)

INCHI for HMDB0033494 (Tetronasin)

Structure for HMDB0033494 (Tetronasin)

3D Structure for HMDB0033494 (Tetronasin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra