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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:37:37 UTC

Update Date

2022-03-07 02:52:35 UTC

HMDB ID

HMDB0030557

Secondary Accession Numbers

HMDB30557

Metabolite Identification

Common Name

Tracheloside

Description

Tracheloside belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. Tracheloside has been detected, but not quantified in, a few different foods, such as fats and oils, herbs and spices, and safflowers (Carthamus tinctorius). This could make tracheloside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Tracheloside.

Structure

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


  Mrv0541 05061305202D          

 39 42  0  0  0  0            999 V2000
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M  END

HMDB0030557
     RDKit          3D
Tracheloside
 73 76  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061305202D          

 39 42  0  0  0  0            999 V2000
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 18  7  1  0  0  0  0
 19  9  1  0  0  0  0
 19 17  2  0  0  0  0
 20 10  1  0  0  0  0
 20 18  2  0  0  0  0
 21 12  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 27 11  1  0  0  0  0
 27 16  1  0  0  0  0
 27 26  1  0  0  0  0
 28 12  1  0  0  0  0
 29 22  1  0  0  0  0
 30 23  1  0  0  0  0
 31 24  1  0  0  0  0
 32 26  2  0  0  0  0
 33 27  1  0  0  0  0
 34  1  1  0  0  0  0
 34 17  1  0  0  0  0
 35  2  1  0  0  0  0
 35 19  1  0  0  0  0
 36  3  1  0  0  0  0
 36 20  1  0  0  0  0
 37 13  1  0  0  0  0
 37 26  1  0  0  0  0
 38 18  1  0  0  0  0
 38 25  1  0  0  0  0
 39 21  1  0  0  0  0
 39 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030557

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C=C(CC2COC(=O)C2(O)CC2=CC(OC)=C(OC3OC(CO)C(O)C(O)C3O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H34O12/c1-34-17-6-4-14(9-19(17)35-2)8-16-13-37-26(32)27(16,33)11-15-5-7-18(20(10-15)36-3)38-25-24(31)23(30)22(29)21(12-28)39-25/h4-7,9-10,16,21-25,28-31,33H,8,11-13H2,1-3H3

> <INCHI_KEY>
LWYAMIUSVGPFKS-UHFFFAOYSA-N

> <FORMULA>
C27H34O12

> <MOLECULAR_WEIGHT>
550.5517

> <EXACT_MASS>
550.205026552

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
56.073877838207764

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
0.30783261766666714

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.384357569624765

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.785141516861652

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092354907191

> <JCHEM_POLAR_SURFACE_AREA>
173.59999999999997

> <JCHEM_REFRACTIVITY>
133.71629999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030557
     RDKit          3D
Tracheloside
 73 76  0  0  0  0  0  0  0  0999 V2000
    8.1757    1.4776   -2.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7883    0.1616   -2.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5702   -0.1639   -1.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6090    0.7789   -1.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3935    0.4416   -0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1106   -0.8665   -0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8336   -1.2988    0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7683   -1.7683   -0.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2709   -3.0097   -1.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0744   -2.3242   -2.5730 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5450   -1.0394   -2.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9896   -0.1631   -3.6155 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3308   -0.9832   -1.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3981   -1.8130   -2.6934 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8135    0.3771   -1.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3833    0.5284   -1.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6534    0.3899   -1.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7882    0.5394   -0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7107    0.8439    0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854    0.9735    1.2113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2424    1.2695    2.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1463    2.3594    2.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0226    2.0732    1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8862    3.2627    1.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7558    2.9093    0.0332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8958    0.8875    1.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0634    1.2551    2.3528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2008   -0.2779    2.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1383   -0.9296    3.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0371    0.1501    3.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1797   -0.9265    3.3148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4618    0.9833    1.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3291    1.2838    2.4238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571    1.4300    3.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3174    0.8279    0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0915   -1.8122   -0.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3134   -1.5131   -1.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800   -2.4530   -1.5996 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702   -3.8152   -1.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2490    1.4940   -2.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5825    1.9057   -3.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0897    2.0909   -1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7897    1.8442   -1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6773    1.2490   -0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4051   -0.5603    0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0913   -2.1735    0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9267   -2.1391   -0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190   -3.4340   -2.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7541   -3.7373   -1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2606   -1.3365   -3.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5906    1.0784   -1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5247    0.7261   -2.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7608    0.1538   -2.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7614    0.4227   -1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4326    1.5022    3.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4234    1.8545    0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2867    4.1174    0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4620    3.5942    1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0415    3.7372   -0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2653    0.5346    0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6185    0.4797    2.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8677   -0.9992    1.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6727   -1.4266    3.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4440    0.5351    4.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0927   -1.4497    2.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5155    2.1866    2.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1464    1.6684    4.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5195    0.4645    2.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6230    0.9648    0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8978   -2.8777   -0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741   -4.1727   -1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0215   -4.0586   -0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5920   -4.2849   -2.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 19 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  2  0
  6 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 37  3  1  0
 13  8  1  0
 35 16  1  0
 30 21  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  5 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 17 53  1  0
 18 54  1  0
 21 55  1  0
 23 56  1  0
 24 57  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  0
 27 61  1  0
 28 62  1  0
 29 63  1  0
 30 64  1  0
 31 65  1  0
 34 66  1  0
 34 67  1  0
 34 68  1  0
 35 69  1  0
 36 70  1  0
 39 71  1  0
 39 72  1  0
 39 73  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      16.298   6.678   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.618   8.185   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.955  16.932   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.080   7.787   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.960  14.507   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.224   6.757   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.436  15.972   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.255  10.324   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.865   9.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.497  13.683   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.514  11.898   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.309  22.975   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.315   8.384   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.400   9.294   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.990  13.363   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.791   9.848   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.689   7.233   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.942  16.292   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.009   8.739   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.973  15.147   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.833  21.510   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.327  21.190   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.851  19.725   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.881  18.581   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.388  18.901   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.299   9.848   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.545  10.753   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.815  23.295   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.296  22.334   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       3.345  19.405   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.405  17.116   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.834  10.324   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       8.575  11.898   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      14.833   6.202   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      15.474   9.215   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      10.479  15.468   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       6.775   8.384   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       8.418  17.756   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       7.864  20.366   0.000  0.00  0.00           O+0
CONECT    1   34                                                            
CONECT    2   35                                                            
CONECT    3   36                                                            
CONECT    4    6   14                                                       
CONECT    5    7   15                                                       
CONECT    6    4   17                                                       
CONECT    7    5   18                                                       
CONECT    8   14   16                                                       
CONECT    9   14   19                                                       
CONECT   10   15   20                                                       
CONECT   11   15   27                                                       
CONECT   12   21   28                                                       
CONECT   13   16   37                                                       
CONECT   14    4    8    9                                                  
CONECT   15    5   10   11                                                  
CONECT   16    8   13   27                                                  
CONECT   17    6   19   34                                                  
CONECT   18    7   20   38                                                  
CONECT   19    9   17   35                                                  
CONECT   20   10   18   36                                                  
CONECT   21   12   22   39                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   24   30                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   38   39                                                  
CONECT   26   27   32   37                                                  
CONECT   27   11   16   26   33                                             
CONECT   28   12                                                            
CONECT   29   22                                                            
CONECT   30   23                                                            
CONECT   31   24                                                            
CONECT   32   26                                                            
CONECT   33   27                                                            
CONECT   34    1   17                                                       
CONECT   35    2   19                                                       
CONECT   36    3   20                                                       
CONECT   37   13   26                                                       
CONECT   38   18   25                                                       
CONECT   39   21   25                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

COMPND    HMDB0030557
HETATM    1  C1  UNL     1       8.176   1.478  -2.478  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.788   0.162  -2.148  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.570  -0.164  -1.606  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.609   0.779  -1.334  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.393   0.442  -0.793  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.111  -0.866  -0.508  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.834  -1.299   0.061  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.768  -1.768  -0.829  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.271  -3.010  -1.635  1.00  0.00           C  
HETATM   10  O2  UNL     1       3.074  -2.324  -2.573  1.00  0.00           O  
HETATM   11  C9  UNL     1       2.545  -1.039  -2.844  1.00  0.00           C  
HETATM   12  O3  UNL     1       2.990  -0.163  -3.615  1.00  0.00           O  
HETATM   13  C10 UNL     1       1.331  -0.983  -1.991  1.00  0.00           C  
HETATM   14  O4  UNL     1       0.398  -1.813  -2.693  1.00  0.00           O  
HETATM   15  C11 UNL     1       0.814   0.377  -1.844  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.383   0.528  -1.026  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.653   0.390  -1.557  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.788   0.539  -0.808  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.711   0.844   0.548  1.00  0.00           C  
HETATM   20  O5  UNL     1      -3.885   0.973   1.211  1.00  0.00           O  
HETATM   21  C16 UNL     1      -4.242   1.269   2.494  1.00  0.00           C  
HETATM   22  O6  UNL     1      -5.146   2.359   2.446  1.00  0.00           O  
HETATM   23  C17 UNL     1      -6.023   2.073   1.411  1.00  0.00           C  
HETATM   24  C18 UNL     1      -6.886   3.263   1.088  1.00  0.00           C  
HETATM   25  O7  UNL     1      -7.756   2.909   0.033  1.00  0.00           O  
HETATM   26  C19 UNL     1      -6.896   0.887   1.651  1.00  0.00           C  
HETATM   27  O8  UNL     1      -8.063   1.255   2.353  1.00  0.00           O  
HETATM   28  C20 UNL     1      -6.201  -0.278   2.293  1.00  0.00           C  
HETATM   29  O9  UNL     1      -7.138  -0.930   3.093  1.00  0.00           O  
HETATM   30  C21 UNL     1      -5.037   0.150   3.160  1.00  0.00           C  
HETATM   31  O10 UNL     1      -4.180  -0.926   3.315  1.00  0.00           O  
HETATM   32  C22 UNL     1      -1.462   0.983   1.084  1.00  0.00           C  
HETATM   33  O11 UNL     1      -1.329   1.284   2.424  1.00  0.00           O  
HETATM   34  C23 UNL     1      -0.057   1.430   3.003  1.00  0.00           C  
HETATM   35  C24 UNL     1      -0.317   0.828   0.308  1.00  0.00           C  
HETATM   36  C25 UNL     1       5.091  -1.812  -0.786  1.00  0.00           C  
HETATM   37  C26 UNL     1       6.313  -1.513  -1.326  1.00  0.00           C  
HETATM   38  O12 UNL     1       7.280  -2.453  -1.600  1.00  0.00           O  
HETATM   39  C27 UNL     1       7.270  -3.815  -1.420  1.00  0.00           C  
HETATM   40  H1  UNL     1       9.249   1.494  -2.754  1.00  0.00           H  
HETATM   41  H2  UNL     1       7.583   1.906  -3.298  1.00  0.00           H  
HETATM   42  H3  UNL     1       8.090   2.091  -1.550  1.00  0.00           H  
HETATM   43  H4  UNL     1       5.790   1.844  -1.547  1.00  0.00           H  
HETATM   44  H5  UNL     1       3.677   1.249  -0.588  1.00  0.00           H  
HETATM   45  H6  UNL     1       2.405  -0.560   0.777  1.00  0.00           H  
HETATM   46  H7  UNL     1       3.091  -2.173   0.741  1.00  0.00           H  
HETATM   47  H8  UNL     1       0.927  -2.139  -0.187  1.00  0.00           H  
HETATM   48  H9  UNL     1       1.419  -3.434  -2.168  1.00  0.00           H  
HETATM   49  H10 UNL     1       2.754  -3.737  -1.015  1.00  0.00           H  
HETATM   50  H11 UNL     1       0.261  -1.336  -3.551  1.00  0.00           H  
HETATM   51  H12 UNL     1       1.591   1.078  -1.549  1.00  0.00           H  
HETATM   52  H13 UNL     1       0.525   0.726  -2.896  1.00  0.00           H  
HETATM   53  H14 UNL     1      -1.761   0.154  -2.606  1.00  0.00           H  
HETATM   54  H15 UNL     1      -3.761   0.423  -1.262  1.00  0.00           H  
HETATM   55  H16 UNL     1      -3.433   1.502   3.200  1.00  0.00           H  
HETATM   56  H17 UNL     1      -5.423   1.855   0.479  1.00  0.00           H  
HETATM   57  H18 UNL     1      -6.287   4.117   0.708  1.00  0.00           H  
HETATM   58  H19 UNL     1      -7.462   3.594   1.957  1.00  0.00           H  
HETATM   59  H20 UNL     1      -8.042   3.737  -0.416  1.00  0.00           H  
HETATM   60  H21 UNL     1      -7.265   0.535   0.644  1.00  0.00           H  
HETATM   61  H22 UNL     1      -8.618   0.480   2.553  1.00  0.00           H  
HETATM   62  H23 UNL     1      -5.868  -0.999   1.515  1.00  0.00           H  
HETATM   63  H24 UNL     1      -6.673  -1.427   3.796  1.00  0.00           H  
HETATM   64  H25 UNL     1      -5.444   0.535   4.099  1.00  0.00           H  
HETATM   65  H26 UNL     1      -4.093  -1.450   2.503  1.00  0.00           H  
HETATM   66  H27 UNL     1       0.516   2.187   2.455  1.00  0.00           H  
HETATM   67  H28 UNL     1      -0.146   1.668   4.096  1.00  0.00           H  
HETATM   68  H29 UNL     1       0.519   0.465   2.898  1.00  0.00           H  
HETATM   69  H30 UNL     1       0.623   0.965   0.822  1.00  0.00           H  
HETATM   70  H31 UNL     1       4.898  -2.878  -0.561  1.00  0.00           H  
HETATM   71  H32 UNL     1       6.274  -4.173  -1.131  1.00  0.00           H  
HETATM   72  H33 UNL     1       8.021  -4.059  -0.613  1.00  0.00           H  
HETATM   73  H34 UNL     1       7.592  -4.285  -2.387  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3
CONECT    3    4    4   37
CONECT    4    5   43
CONECT    5    6    6   44
CONECT    6    7   36
CONECT    7    8   45   46
CONECT    8    9   13   47
CONECT    9   10   48   49
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14   15
CONECT   14   50
CONECT   15   16   51   52
CONECT   16   17   17   35
CONECT   17   18   53
CONECT   18   19   19   54
CONECT   19   20   32
CONECT   20   21
CONECT   21   22   30   55
CONECT   22   23
CONECT   23   24   26   56
CONECT   24   25   57   58
CONECT   25   59
CONECT   26   27   28   60
CONECT   27   61
CONECT   28   29   30   62
CONECT   29   63
CONECT   30   31   64
CONECT   31   65
CONECT   32   33   35   35
CONECT   33   34
CONECT   34   66   67   68
CONECT   35   69
CONECT   36   37   37   70
CONECT   37   38
CONECT   38   39
CONECT   39   71   72   73
END

HMDB0030557
     RDKit          3D
Tracheloside
 73 76  0  0  0  0  0  0  0  0999 V2000
    8.1757    1.4776   -2.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7883    0.1616   -2.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5702   -0.1639   -1.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6090    0.7789   -1.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3935    0.4416   -0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1106   -0.8665   -0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8336   -1.2988    0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7683   -1.7683   -0.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2709   -3.0097   -1.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0744   -2.3242   -2.5730 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5450   -1.0394   -2.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9896   -0.1631   -3.6155 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3308   -0.9832   -1.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3981   -1.8130   -2.6934 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8135    0.3771   -1.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3833    0.5284   -1.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6534    0.3899   -1.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7882    0.5394   -0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7107    0.8439    0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854    0.9735    1.2113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2424    1.2695    2.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1463    2.3594    2.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0226    2.0732    1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8862    3.2627    1.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7558    2.9093    0.0332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8958    0.8875    1.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0634    1.2551    2.3528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2008   -0.2779    2.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1383   -0.9296    3.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0371    0.1501    3.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1797   -0.9265    3.3148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4618    0.9833    1.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3291    1.2838    2.4238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571    1.4300    3.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3174    0.8279    0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0915   -1.8122   -0.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3134   -1.5131   -1.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800   -2.4530   -1.5996 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702   -3.8152   -1.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2490    1.4940   -2.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5825    1.9057   -3.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0897    2.0909   -1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7897    1.8442   -1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6773    1.2490   -0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4051   -0.5603    0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0913   -2.1735    0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9267   -2.1391   -0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190   -3.4340   -2.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7541   -3.7373   -1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2606   -1.3365   -3.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5906    1.0784   -1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5247    0.7261   -2.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7608    0.1538   -2.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7614    0.4227   -1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4326    1.5022    3.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4234    1.8545    0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2867    4.1174    0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4620    3.5942    1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0415    3.7372   -0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2653    0.5346    0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6185    0.4797    2.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8677   -0.9992    1.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6727   -1.4266    3.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4440    0.5351    4.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0927   -1.4497    2.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5155    2.1866    2.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1464    1.6684    4.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5195    0.4645    2.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6230    0.9648    0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8978   -2.8777   -0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741   -4.1727   -1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0215   -4.0586   -0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5920   -4.2849   -2.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 19 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  2  0
  6 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 37  3  1  0
 13  8  1  0
 35 16  1  0
 30 21  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  5 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 17 53  1  0
 18 54  1  0
 21 55  1  0
 23 56  1  0
 24 57  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  0
 27 61  1  0
 28 62  1  0
 29 63  1  0
 30 64  1  0
 31 65  1  0
 34 66  1  0
 34 67  1  0
 34 68  1  0
 35 69  1  0
 36 70  1  0
 39 71  1  0
 39 72  1  0
 39 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(-)-Tracheloside	HMDB

Chemical Formula

C₂₇H₃₄O₁₂

Average Molecular Weight

550.5517

Monoisotopic Molecular Weight

550.205026552

IUPAC Name

4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one

Traditional Name

4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one

CAS Registry Number

33464-71-0

SMILES

COC1=C(OC)C=C(CC2COC(=O)C2(O)CC2=CC(OC)=C(OC3OC(CO)C(O)C(O)C3O)C=C2)C=C1

InChI Identifier

InChI=1S/C27H34O12/c1-34-17-6-4-14(9-19(17)35-2)8-16-13-37-26(32)27(16,33)11-15-5-7-18(20(10-15)36-3)38-25-24(31)23(30)22(29)21(12-28)39-25/h4-7,9-10,16,21-25,28-31,33H,8,11-13H2,1-3H3

InChI Key

LWYAMIUSVGPFKS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan glycosides

Sub Class

Not Available

Direct Parent

Lignan glycosides

Alternative Parents

Substituents

Lignan glycoside
Dibenzylbutyrolactone
Lignan lactone
Tetrahydrofuran lignan
9,9p-epoxylignan
Furanoid lignan
Phenolic glycoside
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
O-dimethoxybenzene
Dimethoxybenzene
Phenoxy compound
Phenol ether
Methoxybenzene
Anisole
Alkyl aryl ether
Fatty acyl
Oxane
Monocyclic benzene moiety
Monosaccharide
Gamma butyrolactone
Benzenoid
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Lactone
Carboxylic acid ester
Acetal
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Ether
Polyol
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxygen compound
Organic oxide
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030557)
Cytoplasm (HMDB: HMDB0030557)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030557)

Source

Endogenous

Endogenous (HMDB: HMDB0030557)

Plant

Plant (HMDB: HMDB0030557)

Exogenous

Food

Food (HMDB: HMDB0030557)

Herb and spice

Oilseed crop

Safflower (FooDB: FOOD00042)

Herbs and Spices (FooDB: FOOD00866)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Not Available

respira inhibitor (HMDB: HMDB0030557)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	168 - 170 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2872 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	0.38 g/L	ALOGPS
logP	1.02	ALOGPS
logP	0.31	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	11.79	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	173.6 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	133.72 m³·mol⁻¹	ChemAxon
Polarizability	56.07 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	228.024	31661259
DarkChem	[M-H]-	219.612	31661259
DeepCCS	[M+H]+	219.439	30932474
DeepCCS	[M-H]-	217.044	30932474
DeepCCS	[M-2H]-	249.926	30932474
DeepCCS	[M+Na]+	225.352	30932474
AllCCS	[M+H]+	227.7	32859911
AllCCS	[M+H-H2O]+	226.1	32859911
AllCCS	[M+NH4]+	229.2	32859911
AllCCS	[M+Na]+	229.6	32859911
AllCCS	[M-H]-	223.2	32859911
AllCCS	[M+Na-2H]-	225.6	32859911
AllCCS	[M+HCOO]-	228.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tracheloside	COC1=C(OC)C=C(CC2COC(=O)C2(O)CC2=CC(OC)=C(OC3OC(CO)C(O)C(O)C3O)C=C2)C=C1	4652.4	Standard polar	33892256
Tracheloside	COC1=C(OC)C=C(CC2COC(=O)C2(O)CC2=CC(OC)=C(OC3OC(CO)C(O)C(O)C3O)C=C2)C=C1	4290.5	Standard non polar	33892256
Tracheloside	COC1=C(OC)C=C(CC2COC(=O)C2(O)CC2=CC(OC)=C(OC3OC(CO)C(O)C(O)C3O)C=C2)C=C1	4589.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tracheloside,1TMS,isomer #1	COC1=CC=C(CC2COC(=O)C2(CC2=CC=C(OC3OC(CO)C(O)C(O)C3O)C(OC)=C2)O[Si](C)(C)C)C=C1OC	4469.2	Semi standard non polar	33892256
Tracheloside,1TMS,isomer #2	COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(OC)=C2)C=C1OC	4440.2	Semi standard non polar	33892256
Tracheloside,1TMS,isomer #3	COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(OC)=C2)C=C1OC	4433.7	Semi standard non polar	33892256
Tracheloside,1TMS,isomer #4	COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(OC)=C2)C=C1OC	4413.8	Semi standard non polar	33892256
Tracheloside,1TMS,isomer #5	COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(OC)=C2)C=C1OC	4426.3	Semi standard non polar	33892256
Tracheloside,2TMS,isomer #1	COC1=CC=C(CC2COC(=O)C2(CC2=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(OC)=C2)O[Si](C)(C)C)C=C1OC	4299.9	Semi standard non polar	33892256
Tracheloside,2TMS,isomer #10	COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(OC)=C2)C=C1OC	4284.8	Semi standard non polar	33892256
Tracheloside,2TMS,isomer #2	COC1=CC=C(CC2COC(=O)C2(CC2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(OC)=C2)O[Si](C)(C)C)C=C1OC	4322.0	Semi standard non polar	33892256
Tracheloside,2TMS,isomer #3	COC1=CC=C(CC2COC(=O)C2(CC2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(OC)=C2)O[Si](C)(C)C)C=C1OC	4312.6	Semi standard non polar	33892256
Tracheloside,2TMS,isomer #4	COC1=CC=C(CC2COC(=O)C2(CC2=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)C=C1OC	4306.1	Semi standard non polar	33892256
Tracheloside,2TMS,isomer #5	COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(OC)=C2)C=C1OC	4301.8	Semi standard non polar	33892256
Tracheloside,2TMS,isomer #6	COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(OC)=C2)C=C1OC	4275.1	Semi standard non polar	33892256
Tracheloside,2TMS,isomer #7	COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(OC)=C2)C=C1OC	4296.7	Semi standard non polar	33892256
Tracheloside,2TMS,isomer #8	COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(OC)=C2)C=C1OC	4269.5	Semi standard non polar	33892256
Tracheloside,2TMS,isomer #9	COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(OC)=C2)C=C1OC	4278.4	Semi standard non polar	33892256
Tracheloside,3TMS,isomer #1	COC1=CC=C(CC2COC(=O)C2(CC2=CC=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(OC)=C2)O[Si](C)(C)C)C=C1OC	4226.5	Semi standard non polar	33892256
Tracheloside,3TMS,isomer #10	COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(OC)=C2)C=C1OC	4192.8	Semi standard non polar	33892256
Tracheloside,3TMS,isomer #2	COC1=CC=C(CC2COC(=O)C2(CC2=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(OC)=C2)O[Si](C)(C)C)C=C1OC	4214.3	Semi standard non polar	33892256
Tracheloside,3TMS,isomer #3	COC1=CC=C(CC2COC(=O)C2(CC2=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)C=C1OC	4216.1	Semi standard non polar	33892256
Tracheloside,3TMS,isomer #4	COC1=CC=C(CC2COC(=O)C2(CC2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(OC)=C2)O[Si](C)(C)C)C=C1OC	4211.9	Semi standard non polar	33892256
Tracheloside,3TMS,isomer #5	COC1=CC=C(CC2COC(=O)C2(CC2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)C=C1OC	4232.1	Semi standard non polar	33892256
Tracheloside,3TMS,isomer #6	COC1=CC=C(CC2COC(=O)C2(CC2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)C=C1OC	4223.0	Semi standard non polar	33892256
Tracheloside,3TMS,isomer #7	COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(OC)=C2)C=C1OC	4200.9	Semi standard non polar	33892256
Tracheloside,3TMS,isomer #8	COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(OC)=C2)C=C1OC	4234.7	Semi standard non polar	33892256
Tracheloside,3TMS,isomer #9	COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(OC)=C2)C=C1OC	4202.7	Semi standard non polar	33892256
Tracheloside,4TMS,isomer #1	COC1=CC=C(CC2COC(=O)C2(CC2=CC=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(OC)=C2)O[Si](C)(C)C)C=C1OC	4152.8	Semi standard non polar	33892256
Tracheloside,4TMS,isomer #2	COC1=CC=C(CC2COC(=O)C2(CC2=CC=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)C=C1OC	4188.0	Semi standard non polar	33892256
Tracheloside,4TMS,isomer #3	COC1=CC=C(CC2COC(=O)C2(CC2=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)C=C1OC	4150.0	Semi standard non polar	33892256
Tracheloside,4TMS,isomer #4	COC1=CC=C(CC2COC(=O)C2(CC2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)C=C1OC	4123.5	Semi standard non polar	33892256
Tracheloside,4TMS,isomer #5	COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(OC)=C2)C=C1OC	4158.0	Semi standard non polar	33892256
Tracheloside,1TBDMS,isomer #1	COC1=CC=C(CC2COC(=O)C2(CC2=CC=C(OC3OC(CO)C(O)C(O)C3O)C(OC)=C2)O[Si](C)(C)C(C)(C)C)C=C1OC	4726.2	Semi standard non polar	33892256
Tracheloside,1TBDMS,isomer #2	COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(OC)=C2)C=C1OC	4679.8	Semi standard non polar	33892256
Tracheloside,1TBDMS,isomer #3	COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(OC)=C2)C=C1OC	4699.5	Semi standard non polar	33892256
Tracheloside,1TBDMS,isomer #4	COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(OC)=C2)C=C1OC	4668.5	Semi standard non polar	33892256
Tracheloside,1TBDMS,isomer #5	COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(OC)=C2)C=C1OC	4689.7	Semi standard non polar	33892256
Tracheloside,2TBDMS,isomer #1	COC1=CC=C(CC2COC(=O)C2(CC2=CC=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(OC)=C2)O[Si](C)(C)C(C)(C)C)C=C1OC	4800.0	Semi standard non polar	33892256
Tracheloside,2TBDMS,isomer #10	COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(OC)=C2)C=C1OC	4777.6	Semi standard non polar	33892256
Tracheloside,2TBDMS,isomer #2	COC1=CC=C(CC2COC(=O)C2(CC2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(OC)=C2)O[Si](C)(C)C(C)(C)C)C=C1OC	4833.2	Semi standard non polar	33892256
Tracheloside,2TBDMS,isomer #3	COC1=CC=C(CC2COC(=O)C2(CC2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(OC)=C2)O[Si](C)(C)C(C)(C)C)C=C1OC	4821.4	Semi standard non polar	33892256
Tracheloside,2TBDMS,isomer #4	COC1=CC=C(CC2COC(=O)C2(CC2=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)C=C1OC	4820.1	Semi standard non polar	33892256
Tracheloside,2TBDMS,isomer #5	COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(OC)=C2)C=C1OC	4783.8	Semi standard non polar	33892256
Tracheloside,2TBDMS,isomer #6	COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(OC)=C2)C=C1OC	4768.2	Semi standard non polar	33892256
Tracheloside,2TBDMS,isomer #7	COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(OC)=C2)C=C1OC	4779.8	Semi standard non polar	33892256
Tracheloside,2TBDMS,isomer #8	COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(OC)=C2)C=C1OC	4751.6	Semi standard non polar	33892256
Tracheloside,2TBDMS,isomer #9	COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(OC)=C2)C=C1OC	4769.0	Semi standard non polar	33892256
Tracheloside,3TBDMS,isomer #1	COC1=CC=C(CC2COC(=O)C2(CC2=CC=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(OC)=C2)O[Si](C)(C)C(C)(C)C)C=C1OC	4909.9	Semi standard non polar	33892256
Tracheloside,3TBDMS,isomer #10	COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(OC)=C2)C=C1OC	4851.6	Semi standard non polar	33892256
Tracheloside,3TBDMS,isomer #2	COC1=CC=C(CC2COC(=O)C2(CC2=CC=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(OC)=C2)O[Si](C)(C)C(C)(C)C)C=C1OC	4910.3	Semi standard non polar	33892256
Tracheloside,3TBDMS,isomer #3	COC1=CC=C(CC2COC(=O)C2(CC2=CC=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)C=C1OC	4900.4	Semi standard non polar	33892256
Tracheloside,3TBDMS,isomer #4	COC1=CC=C(CC2COC(=O)C2(CC2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(OC)=C2)O[Si](C)(C)C(C)(C)C)C=C1OC	4879.9	Semi standard non polar	33892256
Tracheloside,3TBDMS,isomer #5	COC1=CC=C(CC2COC(=O)C2(CC2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)C=C1OC	4894.4	Semi standard non polar	33892256
Tracheloside,3TBDMS,isomer #6	COC1=CC=C(CC2COC(=O)C2(CC2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)C=C1OC	4905.7	Semi standard non polar	33892256
Tracheloside,3TBDMS,isomer #7	COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(OC)=C2)C=C1OC	4871.0	Semi standard non polar	33892256
Tracheloside,3TBDMS,isomer #8	COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(OC)=C2)C=C1OC	4911.4	Semi standard non polar	33892256
Tracheloside,3TBDMS,isomer #9	COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(OC)=C2)C=C1OC	4878.9	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 - Tracheloside GC-MS (Non-derivatized) - 70eV, Positive	splash10-05as-6942260000-2426d86287749bdee4d3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tracheloside GC-MS (2 TMS) - 70eV, Positive	splash10-0fmi-3922006000-2d8203309c5ec08df867	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tracheloside GC-MS ("Tracheloside,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tracheloside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tracheloside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tracheloside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tracheloside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tracheloside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tracheloside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tracheloside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tracheloside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tracheloside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tracheloside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tracheloside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tracheloside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tracheloside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tracheloside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tracheloside GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tracheloside GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tracheloside GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tracheloside GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tracheloside GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tracheloside GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tracheloside GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tracheloside GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tracheloside 10V, Positive-QTOF	splash10-0fe0-0329070000-229302209e65124822b1	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tracheloside 20V, Positive-QTOF	splash10-000i-0439000000-d5cc767f04ebfe852c8a	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tracheloside 40V, Positive-QTOF	splash10-000i-0913000000-3967bc3beda4dfc8beb1	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tracheloside 10V, Negative-QTOF	splash10-0f72-1285090000-564d6ad59e10c3547541	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tracheloside 20V, Negative-QTOF	splash10-0079-1339030000-e3502794bac3fac48305	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tracheloside 40V, Negative-QTOF	splash10-059i-2209000000-57a68803022cd006acc2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tracheloside 10V, Negative-QTOF	splash10-0002-0101190000-02f9e74f6bd720376143	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tracheloside 20V, Negative-QTOF	splash10-0079-1649180000-8231476d2085a730cdbf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tracheloside 40V, Negative-QTOF	splash10-059i-7639230000-ee0bee4b02884535bddd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tracheloside 10V, Positive-QTOF	splash10-0udr-0104090000-a66abf583ba48d15974e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tracheloside 20V, Positive-QTOF	splash10-0f79-0955270000-f2f733da92b2b6f752c0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tracheloside 40V, Positive-QTOF	splash10-0fb9-1923520000-839e75363de898826eec	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002438

KNApSAcK ID

C00032370

Chemspider ID

26503677

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53462879

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1821011

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Tracheloside (HMDB0030557)

MOL for HMDB0030557 (Tracheloside)

3D MOL for HMDB0030557 (Tracheloside)

3D SDF for HMDB0030557 (Tracheloside)

3D-SDF for HMDB0030557 (Tracheloside)

PDB for HMDB0030557 (Tracheloside)

3D PDB for HMDB0030557 (Tracheloside)

SMILES for HMDB0030557 (Tracheloside)

INCHI for HMDB0030557 (Tracheloside)

Structure for HMDB0030557 (Tracheloside)

3D Structure for HMDB0030557 (Tracheloside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra