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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:11:06 UTC

Update Date

2022-03-07 02:54:04 UTC

HMDB ID

HMDB0034361

Secondary Accession Numbers

HMDB34361

Metabolite Identification

Common Name

Olitorin

Description

Olitorin belongs to the class of organic compounds known as pyrrolizines. Pyrrolizines are compounds containing a pyrrolizine moiety, which consists of a pyrrole ring fused to a pyrrolidine ring. Olitorin has been detected, but not quantified in, several different foods, such as herbal tea, herbs and spices, red tea, black tea, and green tea. This could make olitorin a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Olitorin.

Structure

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


  Mrv0541 05061307452D          

 49 55  0  0  0  0            999 V2000
    6.1692   -0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2483    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9423    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0439    2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7328   -0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7934   -0.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900    3.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3570   -0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2193    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7130    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7358    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0131   -0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2616   -1.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242    3.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    0.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5419   -2.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0101   -2.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1979   -2.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8884    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9843    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1055   -1.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 17  1  1  0  0  0  0
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 33 16  1  0  0  0  0
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 38 23  1  0  0  0  0
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 46 26  1  0  0  0  0
 47 19  1  0  0  0  0
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 48 24  1  0  0  0  0
 48 31  1  0  0  0  0
 49 30  1  0  0  0  0
 49 31  1  0  0  0  0
M  END

HMDB0034361
     RDKit          3D
Olitorin
101107  0  0  0  0  0  0  0  0999 V2000
   -5.3226   -1.3153    2.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6502   -0.2928    1.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3759   -0.7310    1.1493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5341    0.1413    0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6411   -0.4758   -0.3194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3210   -0.2920   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8890   -0.8145   -1.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1525   -1.3456   -0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280   -1.8836   -1.7179 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0124    1.3066    1.7927 O   0  0  0  0  0  0  0  0  0  0  0  0
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 48100  1  0
 49101  1  0
M  END


  Mrv0541 05061307452D          

 49 55  0  0  0  0            999 V2000
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 17  1  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0034361

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(CC(O)C1OC1OC(CO)C(O)C(O)C1O)OC1CCC2(C=O)C3CCC4(C)C(CCC4(O)C3CCC2(O)C1)C1=CC(=O)OC1

> <INCHI_IDENTIFIER>
InChI=1S/C35H52O14/c1-17-30(49-31-29(42)28(41)27(40)24(14-36)48-31)23(38)12-26(46-17)47-19-3-8-33(16-37)21-4-7-32(2)20(18-11-25(39)45-15-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,16-17,19-24,26-31,36,38,40-44H,3-10,12-15H2,1-2H3

> <INCHI_KEY>
KQBVSIZPUWODNU-UHFFFAOYSA-N

> <FORMULA>
C35H52O14

> <MOLECULAR_WEIGHT>
696.779

> <EXACT_MASS>
696.335706372

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
73.0939927460034

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,11-dihydroxy-5-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde

> <ALOGPS_LOGP>
-1.29

> <JCHEM_LOGP>
-0.7257860990000005

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.196965901600212

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.182631986142903

> <JCHEM_PKA_STRONGEST_BASIC>
0.2689600972376195

> <JCHEM_POLAR_SURFACE_AREA>
221.89999999999992

> <JCHEM_REFRACTIVITY>
167.68910000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
erysimoside

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034361
     RDKit          3D
Olitorin
101107  0  0  0  0  0  0  0  0999 V2000
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   -4.6502   -0.2928    1.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.1246    1.2956   -1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3842   -1.1931   -2.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7849   -1.4852   -1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3381   -0.9916   -3.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2884   -0.9452    0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2852   -0.4724   -0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8369    2.0127    0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4862    1.4705    2.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7736   -0.5414    1.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7777    2.1180    1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 17 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
  4 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 41 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 37  2  1  0
 48 39  1  0
 33  6  1  0
 31  9  1  0
 28 12  1  0
 26 15  1  0
 23 18  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  4 54  1  0
  6 55  1  0
  7 56  1  0
  7 57  1  0
  8 58  1  0
  8 59  1  0
 10 60  1  0
 12 61  1  0
 13 62  1  0
 13 63  1  0
 14 64  1  0
 14 65  1  0
 16 66  1  0
 16 67  1  0
 16 68  1  0
 17 69  1  0
 19 70  1  0
 23 71  1  0
 23 72  1  0
 24 73  1  0
 24 74  1  0
 25 75  1  0
 25 76  1  0
 27 77  1  0
 28 78  1  0
 29 79  1  0
 29 80  1  0
 30 81  1  0
 30 82  1  0
 32 83  1  0
 33 84  1  0
 33 85  1  0
 34 86  1  0
 34 87  1  0
 35 88  1  0
 36 89  1  0
 37 90  1  0
 39 91  1  0
 41 92  1  0
 42 93  1  0
 42 94  1  0
 43 95  1  0
 44 96  1  0
 45 97  1  0
 46 98  1  0
 47 99  1  0
 48100  1  0
 49101  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      11.516  -0.901   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.330   5.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.398   4.257   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.850   5.071   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.904   0.996   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.626   2.635   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.666   5.342   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.882   4.528   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.420   0.725   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.351   1.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.682   5.280   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.968  -0.088   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.929   1.632   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.548  -1.443   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.715   6.809   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.366   4.799   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.000  -0.630   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.143   5.330   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.921   2.809   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.198   4.114   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.373   3.622   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.381   2.445   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.491  -1.536   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.555  -2.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.205   6.728   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.961   1.089   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.078  -4.069   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.086  -5.246   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.569  -4.975   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.007  -1.807   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.046  -3.527   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.658   4.164   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.890   3.351   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.413   1.903   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.135   2.716   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      16.064  -1.714   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       3.359   5.977   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.498  -2.714   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -7.685   7.156   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      15.594  -4.340   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      13.609  -6.695   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      10.577  -6.153   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       3.936   0.454   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -0.766   1.221   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -4.989   7.674   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       9.477   0.818   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       7.437   2.538   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      12.039  -2.349   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       9.530  -3.256   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   32                                                            
CONECT    3    8   19                                                       
CONECT    4    7   21                                                       
CONECT    5    9   22                                                       
CONECT    6   10   20                                                       
CONECT    7    4   32                                                       
CONECT    8    3   33                                                       
CONECT    9    5   34                                                       
CONECT   10    6   35                                                       
CONECT   11   18   25                                                       
CONECT   12   23   26                                                       
CONECT   13   19   34                                                       
CONECT   14   24   36                                                       
CONECT   15   18   45                                                       
CONECT   16   33   37                                                       
CONECT   17    1   30   46                                                  
CONECT   18   11   15   20                                                  
CONECT   19    3   13   47                                                  
CONECT   20    6   18   32                                                  
CONECT   21    4   22   33                                                  
CONECT   22    5   21   35                                                  
CONECT   23   12   30   38                                                  
CONECT   24   14   27   48                                                  
CONECT   25   11   39   45                                                  
CONECT   26   12   46   47                                                  
CONECT   27   24   28   40                                                  
CONECT   28   27   29   41                                                  
CONECT   29   28   31   42                                                  
CONECT   30   17   23   49                                                  
CONECT   31   29   48   49                                                  
CONECT   32    2    7   20   35                                             
CONECT   33    8   16   21   34                                             
CONECT   34    9   13   33   43                                             
CONECT   35   10   22   32   44                                             
CONECT   36   14                                                            
CONECT   37   16                                                            
CONECT   38   23                                                            
CONECT   39   25                                                            
CONECT   40   27                                                            
CONECT   41   28                                                            
CONECT   42   29                                                            
CONECT   43   34                                                            
CONECT   44   35                                                            
CONECT   45   15   25                                                       
CONECT   46   17   26                                                       
CONECT   47   19   26                                                       
CONECT   48   24   31                                                       
CONECT   49   30   31                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  110    0
END

COMPND    HMDB0034361
HETATM    1  C1  UNL     1      -5.323  -1.315   2.327  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.650  -0.293   1.437  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.376  -0.731   1.149  1.00  0.00           O  
HETATM    4  C3  UNL     1      -2.534   0.141   0.524  1.00  0.00           C  
HETATM    5  O2  UNL     1      -1.641  -0.476  -0.319  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.321  -0.292  -0.049  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.319  -1.623   0.211  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.762  -1.599   0.587  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.518  -0.752  -0.417  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.314  -1.427  -1.737  1.00  0.00           C  
HETATM   11  O3  UNL     1       2.200  -2.638  -1.740  1.00  0.00           O  
HETATM   12  C9  UNL     1       3.964  -0.644  -0.062  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.860  -1.305  -1.122  1.00  0.00           C  
HETATM   14  C11 UNL     1       6.206  -1.445  -0.529  1.00  0.00           C  
HETATM   15  C12 UNL     1       6.755  -0.289   0.235  1.00  0.00           C  
HETATM   16  C13 UNL     1       7.076  -0.834   1.617  1.00  0.00           C  
HETATM   17  C14 UNL     1       7.918   0.271  -0.491  1.00  0.00           C  
HETATM   18  C15 UNL     1       9.221  -0.323  -0.353  1.00  0.00           C  
HETATM   19  C16 UNL     1       9.889  -0.814  -1.384  1.00  0.00           C  
HETATM   20  C17 UNL     1      11.153  -1.346  -0.993  1.00  0.00           C  
HETATM   21  O4  UNL     1      12.028  -1.884  -1.718  1.00  0.00           O  
HETATM   22  O5  UNL     1      11.274  -1.174   0.348  1.00  0.00           O  
HETATM   23  C18 UNL     1      10.101  -0.548   0.826  1.00  0.00           C  
HETATM   24  C19 UNL     1       8.019   1.742  -0.011  1.00  0.00           C  
HETATM   25  C20 UNL     1       6.541   2.101  -0.269  1.00  0.00           C  
HETATM   26  C21 UNL     1       5.887   0.900   0.423  1.00  0.00           C  
HETATM   27  O6  UNL     1       6.012   1.307   1.793  1.00  0.00           O  
HETATM   28  C22 UNL     1       4.434   0.770   0.172  1.00  0.00           C  
HETATM   29  C23 UNL     1       4.089   1.599  -1.052  1.00  0.00           C  
HETATM   30  C24 UNL     1       2.616   1.589  -1.294  1.00  0.00           C  
HETATM   31  C25 UNL     1       1.870   0.598  -0.452  1.00  0.00           C  
HETATM   32  O7  UNL     1       1.607   1.175   0.755  1.00  0.00           O  
HETATM   33  C26 UNL     1       0.461   0.449  -1.097  1.00  0.00           C  
HETATM   34  C27 UNL     1      -3.334   1.117  -0.302  1.00  0.00           C  
HETATM   35  C28 UNL     1      -4.567   0.477  -0.922  1.00  0.00           C  
HETATM   36  O8  UNL     1      -5.222   1.386  -1.729  1.00  0.00           O  
HETATM   37  C29 UNL     1      -5.463  -0.075   0.168  1.00  0.00           C  
HETATM   38  O9  UNL     1      -6.546   0.729   0.307  1.00  0.00           O  
HETATM   39  C30 UNL     1      -7.784   0.190   0.107  1.00  0.00           C  
HETATM   40  O10 UNL     1      -8.378   0.930  -0.944  1.00  0.00           O  
HETATM   41  C31 UNL     1      -9.599   0.441  -1.330  1.00  0.00           C  
HETATM   42  C32 UNL     1      -9.425  -0.705  -2.276  1.00  0.00           C  
HETATM   43  O11 UNL     1      -8.725  -0.242  -3.395  1.00  0.00           O  
HETATM   44  C33 UNL     1     -10.458   0.103  -0.140  1.00  0.00           C  
HETATM   45  O12 UNL     1     -11.792   0.391  -0.397  1.00  0.00           O  
HETATM   46  C34 UNL     1      -9.955   0.964   1.012  1.00  0.00           C  
HETATM   47  O13 UNL     1     -10.753   0.815   2.143  1.00  0.00           O  
HETATM   48  C35 UNL     1      -8.584   0.402   1.373  1.00  0.00           C  
HETATM   49  O14 UNL     1      -7.915   1.255   2.252  1.00  0.00           O  
HETATM   50  H1  UNL     1      -5.796  -2.137   1.753  1.00  0.00           H  
HETATM   51  H2  UNL     1      -4.663  -1.681   3.125  1.00  0.00           H  
HETATM   52  H3  UNL     1      -6.173  -0.794   2.856  1.00  0.00           H  
HETATM   53  H4  UNL     1      -4.553   0.631   2.046  1.00  0.00           H  
HETATM   54  H5  UNL     1      -2.041   0.735   1.326  1.00  0.00           H  
HETATM   55  H6  UNL     1      -0.257   0.341   0.871  1.00  0.00           H  
HETATM   56  H7  UNL     1       0.158  -2.257  -0.695  1.00  0.00           H  
HETATM   57  H8  UNL     1      -0.288  -2.099   1.042  1.00  0.00           H  
HETATM   58  H9  UNL     1       2.128  -2.654   0.437  1.00  0.00           H  
HETATM   59  H10 UNL     1       1.898  -1.302   1.630  1.00  0.00           H  
HETATM   60  H11 UNL     1       2.262  -0.916  -2.678  1.00  0.00           H  
HETATM   61  H12 UNL     1       4.134  -1.244   0.851  1.00  0.00           H  
HETATM   62  H13 UNL     1       4.447  -2.303  -1.323  1.00  0.00           H  
HETATM   63  H14 UNL     1       4.817  -0.752  -2.075  1.00  0.00           H  
HETATM   64  H15 UNL     1       6.931  -1.719  -1.363  1.00  0.00           H  
HETATM   65  H16 UNL     1       6.188  -2.407   0.074  1.00  0.00           H  
HETATM   66  H17 UNL     1       7.373  -1.899   1.613  1.00  0.00           H  
HETATM   67  H18 UNL     1       7.696  -0.164   2.224  1.00  0.00           H  
HETATM   68  H19 UNL     1       6.080  -0.830   2.158  1.00  0.00           H  
HETATM   69  H20 UNL     1       7.635   0.369  -1.556  1.00  0.00           H  
HETATM   70  H21 UNL     1       9.561  -0.842  -2.443  1.00  0.00           H  
HETATM   71  H22 UNL     1      10.420   0.403   1.291  1.00  0.00           H  
HETATM   72  H23 UNL     1       9.684  -1.282   1.548  1.00  0.00           H  
HETATM   73  H24 UNL     1       8.683   2.284  -0.682  1.00  0.00           H  
HETATM   74  H25 UNL     1       8.234   1.800   1.053  1.00  0.00           H  
HETATM   75  H26 UNL     1       6.298   3.040   0.226  1.00  0.00           H  
HETATM   76  H27 UNL     1       6.334   2.188  -1.323  1.00  0.00           H  
HETATM   77  H28 UNL     1       5.203   1.094   2.300  1.00  0.00           H  
HETATM   78  H29 UNL     1       3.862   1.200   1.015  1.00  0.00           H  
HETATM   79  H30 UNL     1       4.672   1.272  -1.942  1.00  0.00           H  
HETATM   80  H31 UNL     1       4.418   2.633  -0.815  1.00  0.00           H  
HETATM   81  H32 UNL     1       2.455   1.409  -2.393  1.00  0.00           H  
HETATM   82  H33 UNL     1       2.231   2.628  -1.145  1.00  0.00           H  
HETATM   83  H34 UNL     1       1.620   0.649   1.554  1.00  0.00           H  
HETATM   84  H35 UNL     1       0.122   1.500  -1.191  1.00  0.00           H  
HETATM   85  H36 UNL     1       0.513  -0.031  -2.069  1.00  0.00           H  
HETATM   86  H37 UNL     1      -2.697   1.626  -1.031  1.00  0.00           H  
HETATM   87  H38 UNL     1      -3.737   1.883   0.428  1.00  0.00           H  
HETATM   88  H39 UNL     1      -4.220  -0.362  -1.547  1.00  0.00           H  
HETATM   89  H40 UNL     1      -4.700   1.623  -2.527  1.00  0.00           H  
HETATM   90  H41 UNL     1      -5.799  -1.078  -0.136  1.00  0.00           H  
HETATM   91  H42 UNL     1      -7.804  -0.891  -0.124  1.00  0.00           H  
HETATM   92  H43 UNL     1     -10.125   1.296  -1.852  1.00  0.00           H  
HETATM   93  H44 UNL     1     -10.384  -1.193  -2.547  1.00  0.00           H  
HETATM   94  H45 UNL     1      -8.785  -1.485  -1.800  1.00  0.00           H  
HETATM   95  H46 UNL     1      -8.338  -0.992  -3.905  1.00  0.00           H  
HETATM   96  H47 UNL     1     -10.288  -0.945   0.153  1.00  0.00           H  
HETATM   97  H48 UNL     1     -12.285  -0.472  -0.416  1.00  0.00           H  
HETATM   98  H49 UNL     1      -9.837   2.013   0.706  1.00  0.00           H  
HETATM   99  H50 UNL     1     -11.486   1.470   2.056  1.00  0.00           H  
HETATM  100  H51 UNL     1      -8.774  -0.541   1.933  1.00  0.00           H  
HETATM  101  H52 UNL     1      -7.778   2.118   1.766  1.00  0.00           H  
CONECT    1    2   50   51   52
CONECT    2    3   37   53
CONECT    3    4
CONECT    4    5   34   54
CONECT    5    6
CONECT    6    7   33   55
CONECT    7    8   56   57
CONECT    8    9   58   59
CONECT    9   10   12   31
CONECT   10   11   11   60
CONECT   12   13   28   61
CONECT   13   14   62   63
CONECT   14   15   64   65
CONECT   15   16   17   26
CONECT   16   66   67   68
CONECT   17   18   24   69
CONECT   18   19   19   23
CONECT   19   20   70
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   71   72
CONECT   24   25   73   74
CONECT   25   26   75   76
CONECT   26   27   28
CONECT   27   77
CONECT   28   29   78
CONECT   29   30   79   80
CONECT   30   31   81   82
CONECT   31   32   33
CONECT   32   83
CONECT   33   84   85
CONECT   34   35   86   87
CONECT   35   36   37   88
CONECT   36   89
CONECT   37   38   90
CONECT   38   39
CONECT   39   40   48   91
CONECT   40   41
CONECT   41   42   44   92
CONECT   42   43   93   94
CONECT   43   95
CONECT   44   45   46   96
CONECT   45   97
CONECT   46   47   48   98
CONECT   47   99
CONECT   48   49  100
CONECT   49  101
END

HMDB0034361
     RDKit          3D
Olitorin
101107  0  0  0  0  0  0  0  0999 V2000
   -5.3226   -1.3153    2.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6502   -0.2928    1.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3759   -0.7310    1.1493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5341    0.1413    0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6411   -0.4758   -0.3194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3210   -0.2920   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3190   -1.6226    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623   -1.5989    0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182   -0.7523   -0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3139   -1.4271   -1.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1996   -2.6375   -1.7401 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9637   -0.6443   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8598   -1.3053   -1.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2055   -1.4451   -0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7554   -0.2892    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0760   -0.8337    1.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184    0.2712   -0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2213   -0.3230   -0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8890   -0.8145   -1.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1525   -1.3456   -0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280   -1.8836   -1.7179 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2740   -1.1737    0.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1008   -0.5480    0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0187    1.7417   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5412    2.1007   -0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8868    0.8999    0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0124    1.3066    1.7927 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4343    0.7695    0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0895    1.5989   -1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6158    1.5888   -1.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    0.5978   -0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6069    1.1746    0.7546 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610    0.4494   -1.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3339    1.1166   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5670    0.4773   -0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2217    1.3865   -1.7292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4634   -0.0751    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5463    0.7291    0.3072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7836    0.1895    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3780    0.9303   -0.9438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5989    0.4414   -1.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4249   -0.7054   -2.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7248   -0.2420   -3.3945 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4577    0.1033   -0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7924    0.3913   -0.3965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9551    0.9641    1.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7530    0.8148    2.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5839    0.4017    1.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9148    1.2554    2.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7965   -2.1367    1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6629   -1.6807    3.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1732   -0.7935    2.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5533    0.6310    2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0407    0.7351    1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2565    0.3406    0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576   -2.2573   -0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2880   -2.0993    1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1278   -2.6540    0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984   -1.3017    1.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620   -0.9157   -2.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1337   -1.2437    0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4466   -2.3035   -1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8166   -0.7523   -2.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9312   -1.7190   -1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1884   -2.4069    0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3725   -1.8994    1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6964   -0.1645    2.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0804   -0.8304    2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6353    0.3694   -1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5613   -0.8417   -2.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4197    0.4029    1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6839   -1.2820    1.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6832    2.2842   -0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2341    1.8001    1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2981    3.0396    0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3340    2.1883   -1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2034    1.0942    2.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8623    1.1999    1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6716    1.2718   -1.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4180    2.6326   -0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555    1.4089   -2.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2309    2.6285   -1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.6491    1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1221    1.4998   -1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128   -0.0311   -2.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6973    1.6257   -1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7372    1.8832    0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2200   -0.3618   -1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6997    1.6230   -2.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7992   -1.0778   -0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8044   -0.8908   -0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1246    1.2956   -1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3842   -1.1931   -2.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7849   -1.4852   -1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3381   -0.9916   -3.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2884   -0.9452    0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2852   -0.4724   -0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8369    2.0127    0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4862    1.4705    2.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7736   -0.5414    1.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7777    2.1180    1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 17 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
  4 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 41 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 37  2  1  0
 48 39  1  0
 33  6  1  0
 31  9  1  0
 28 12  1  0
 26 15  1  0
 23 18  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  4 54  1  0
  6 55  1  0
  7 56  1  0
  7 57  1  0
  8 58  1  0
  8 59  1  0
 10 60  1  0
 12 61  1  0
 13 62  1  0
 13 63  1  0
 14 64  1  0
 14 65  1  0
 16 66  1  0
 16 67  1  0
 16 68  1  0
 17 69  1  0
 19 70  1  0
 23 71  1  0
 23 72  1  0
 24 73  1  0
 24 74  1  0
 25 75  1  0
 25 76  1  0
 27 77  1  0
 28 78  1  0
 29 79  1  0
 29 80  1  0
 30 81  1  0
 30 82  1  0
 32 83  1  0
 33 84  1  0
 33 85  1  0
 34 86  1  0
 34 87  1  0
 35 88  1  0
 36 89  1  0
 37 90  1  0
 39 91  1  0
 41 92  1  0
 42 93  1  0
 42 94  1  0
 43 95  1  0
 44 96  1  0
 45 97  1  0
 46 98  1  0
 47 99  1  0
 48100  1  0
 49101  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Olitoriside	HMDB

Chemical Formula

C₃₅H₅₂O₁₄

Average Molecular Weight

696.779

Monoisotopic Molecular Weight

696.335706372

IUPAC Name

7,11-dihydroxy-5-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde

Traditional Name

erysimoside

CAS Registry Number

13289-20-8

SMILES

CC1OC(CC(O)C1OC1OC(CO)C(O)C(O)C1O)OC1CCC2(C=O)C3CCC4(C)C(CCC4(O)C3CCC2(O)C1)C1=CC(=O)OC1

InChI Identifier

InChI=1S/C35H52O14/c1-17-30(49-31-29(42)28(41)27(40)24(14-36)48-31)23(38)12-26(46-17)47-19-3-8-33(16-37)21-4-7-32(2)20(18-11-25(39)45-15-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,16-17,19-24,26-31,36,38,40-44H,3-10,12-15H2,1-2H3

InChI Key

KQBVSIZPUWODNU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrrolizines. Pyrrolizines are compounds containing a pyrrolizine moiety, which consists of a pyrrole ring fused to a pyrrolidine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolizines

Sub Class

Not Available

Direct Parent

Pyrrolizines

Alternative Parents

Substituents

Pyrrolizine
Dicarboxylic acid or derivatives
N-alkylpyrrolidine
Pyrrolidine
Pyrroline
Tertiary alcohol
1,2-diol
Amino acid or derivatives
Carboxylic acid ester
Lactone
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid derivative
Oxacycle
Azacycle
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Amine
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0034361)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0034361)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034361)

Source

Endogenous

Endogenous (HMDB: HMDB0034361)

Plant

Plant (HMDB: HMDB0034361)

Animal

Animal (HMDB: HMDB0034361)

Exogenous

Food

Food (HMDB: HMDB0034361)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Exogenous (HMDB: HMDB0034361)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034361)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034361)

Lipid metabolism pathway (HMDB: HMDB0034361)

Cellular process

Cell signaling (HMDB: HMDB0034361)

Biochemical process

Lipid transport (HMDB: HMDB0034361)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034361)

Molecular messenger

Signaling molecule (HMDB: HMDB0034361)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034361)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	204 - 206 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2866 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	0.56 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-0.73	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	7.18	ChemAxon
pKa (Strongest Basic)	0.27	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	221.9 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	167.69 m³·mol⁻¹	ChemAxon
Polarizability	73.09 Å³	ChemAxon
Number of Rings	7	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]+	255.931	31661259
DarkChem	[M-H]-	244.674	31661259
DeepCCS	[M+H]+	243.735	30932474
DeepCCS	[M-H]-	241.66	30932474
DeepCCS	[M-2H]-	274.901	30932474
DeepCCS	[M+Na]+	249.475	30932474
AllCCS	[M+H]+	251.7	32859911
AllCCS	[M+H-H2O]+	251.4	32859911
AllCCS	[M+NH4]+	251.9	32859911
AllCCS	[M+Na]+	251.9	32859911
AllCCS	[M-H]-	237.8	32859911
AllCCS	[M+Na-2H]-	241.7	32859911
AllCCS	[M+HCOO]-	246.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.46 minutes	32390414
Predicted by Siyang on May 30, 2022	13.056 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.86 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	162.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2950.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	166.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	182.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	178.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	156.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	436.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	540.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	326.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	953.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	464.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1496.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	365.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	343.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	350.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	228.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	139.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Olitorin	CC1OC(CC(O)C1OC1OC(CO)C(O)C(O)C1O)OC1CCC2(C=O)C3CCC4(C)C(CCC4(O)C3CCC2(O)C1)C1=CC(=O)OC1	3939.0	Standard polar	33892256
Olitorin	CC1OC(CC(O)C1OC1OC(CO)C(O)C(O)C1O)OC1CCC2(C=O)C3CCC4(C)C(CCC4(O)C3CCC2(O)C1)C1=CC(=O)OC1	4845.7	Standard non polar	33892256
Olitorin	CC1OC(CC(O)C1OC1OC(CO)C(O)C(O)C1O)OC1CCC2(C=O)C3CCC4(C)C(CCC4(O)C3CCC2(O)C1)C1=CC(=O)OC1	5900.9	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 - Olitorin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olitorin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olitorin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olitorin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olitorin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olitorin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olitorin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olitorin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olitorin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olitorin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olitorin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olitorin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olitorin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olitorin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olitorin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olitorin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olitorin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olitorin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olitorin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olitorin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olitorin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olitorin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olitorin GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olitorin GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olitorin GC-MS (TMS_2_18) - 70eV, Positive	Not Available	2021-10-18	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 - Olitorin 10V, Positive-QTOF	splash10-02br-0003249000-8e9cf526c92a1738ead8	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olitorin 20V, Positive-QTOF	splash10-00kr-0309683000-7511772b0fb3396bfd06	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olitorin 40V, Positive-QTOF	splash10-0670-2516970000-f6d8631cb1f210c4f3fa	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olitorin 10V, Positive-QTOF	splash10-02br-0003249000-8e9cf526c92a1738ead8	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olitorin 20V, Positive-QTOF	splash10-00kr-0309683000-7511772b0fb3396bfd06	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olitorin 40V, Positive-QTOF	splash10-0670-2516970000-f6d8631cb1f210c4f3fa	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olitorin 10V, Negative-QTOF	splash10-0f9b-0202159000-4c93b3040505a4d654f5	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olitorin 20V, Negative-QTOF	splash10-00p0-2304973000-7ff1e878684f742d6a52	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olitorin 40V, Negative-QTOF	splash10-0fb9-3305900000-2619adc824fabd50d061	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olitorin 10V, Negative-QTOF	splash10-0f9b-0202159000-4c93b3040505a4d654f5	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olitorin 20V, Negative-QTOF	splash10-00p0-2304973000-7ff1e878684f742d6a52	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olitorin 40V, Negative-QTOF	splash10-0fb9-3305900000-2619adc824fabd50d061	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olitorin 10V, Negative-QTOF	splash10-0002-0000019000-6933085613f11d3e7c42	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olitorin 20V, Negative-QTOF	splash10-002b-0201149000-acf8a4498148fc7c50ec	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olitorin 40V, Negative-QTOF	splash10-003r-2900220000-f26f243f81f672dff191	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olitorin 10V, Positive-QTOF	splash10-014i-0002193000-6a9e92ffe33489bbfd99	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olitorin 20V, Positive-QTOF	splash10-0gba-0501594000-ceecf7b7be7c5fb9cf31	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Olitorin 40V, Positive-QTOF	splash10-0002-5952162000-9fb114653bdedc6d66f2	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
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

FDB012728

KNApSAcK ID

C00057020

Chemspider ID

2823445

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3587049

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1842261

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 Olitorin (HMDB0034361)

MOL for HMDB0034361 (Olitorin)

3D MOL for HMDB0034361 (Olitorin)

3D SDF for HMDB0034361 (Olitorin)

3D-SDF for HMDB0034361 (Olitorin)

PDB for HMDB0034361 (Olitorin)

3D PDB for HMDB0034361 (Olitorin)

SMILES for HMDB0034361 (Olitorin)

INCHI for HMDB0034361 (Olitorin)

Structure for HMDB0034361 (Olitorin)

3D Structure for HMDB0034361 (Olitorin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra