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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-01 19:34:45 UTC

Update Date

2021-09-26 22:49:00 UTC

HMDB ID

HMDB0242576

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2R)-2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol

Description

(2R)-2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol, also known as tocotrienol, a or alpha-tocotrienol, belongs to the class of organic compounds known as tocotrienols. These are vitamin E derivatives containing an unsaturated trimethyltrideca-3,7,11-trien-1-yl chain attached to the carbon C6 atom of a benzopyran ring system. The differ from tocopherols that contain a saturated trimethyltridecyl chain. Based on a literature review very few articles have been published on (2R)-2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2r)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2R)-2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533004161520582D          

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M  END

HMDB0242576
     RDKit          3D
(2R)-2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihyd...
 75 76  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004161520582D          

 31 32  0  0  0  0            999 V2000
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 10 29  1  0  0  0  0
  6 30  1  0  0  0  0
  2 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242576

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCCC(C)=CCCC(C)=CCCC1(C)CCC2=C(C)C(O)=C(C)C(C)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C29H44O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h12,14,16,30H,9-11,13,15,17-19H2,1-8H3

> <INCHI_KEY>
RZFHLOLGZPDCHJ-UHFFFAOYSA-N

> <FORMULA>
C29H44O2

> <MOLECULAR_WEIGHT>
424.669

> <EXACT_MASS>
424.334130657

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
53.68226184425612

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5,7,8-tetramethyl-2-(4,8,12-trimethyltrideca-3,7,11-trien-1-yl)-3,4-dihydro-2H-1-benzopyran-6-ol

> <ALOGPS_LOGP>
7.70

> <JCHEM_LOGP>
9.290978816

> <ALOGPS_LOGS>
-6.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.802140056151512

> <JCHEM_PKA_STRONGEST_BASIC>
-4.852669250142677

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
137.92409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.72e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5,7,8-tetramethyl-2-(4,8,12-trimethyltrideca-3,7,11-trien-1-yl)-3,4-dihydro-1-benzopyran-6-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0242576
     RDKit          3D
(2R)-2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihyd...
 75 76  0  0  0  0  0  0  0  0999 V2000
    7.7107   -0.2562    2.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3070    0.2376    1.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3151    0.9650    0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0905    0.0386    1.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6897    0.5328   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2699   -0.7022   -1.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411   -0.3539   -2.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8393    0.3226   -3.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6252   -0.6136   -2.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5270   -1.2595   -2.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3128   -0.3240   -1.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2251   -0.9760   -1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3132   -2.2624   -1.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3083   -0.5443   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0702    0.6861    0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0442    1.6618    0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2976    1.2426    1.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583    0.8567    2.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2067    2.4545    1.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4067    2.3585    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0435    1.0307    0.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4101    0.9333    0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1991    2.1770    0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9712   -0.3311    0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3400   -0.4890    0.3566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1747   -1.4778    0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8555   -2.7781    0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8076   -1.3226    0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9338   -2.5309    0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2369   -0.0676    0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8717    0.1535    0.7304 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8563   -0.7173    3.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5244   -1.0092    2.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1127    0.6083    3.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2154    1.1751    1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5577    0.4334   -0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9124    1.9521    0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3768   -0.4957    1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5585    0.9803   -0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    1.2055   -0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5857   -1.2813   -0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2380   -1.2949   -1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656   -0.0465   -3.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5308    0.0629   -4.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7508    1.4215   -3.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3895   -0.3134   -3.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8201   -1.5574   -1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2199   -2.1615   -2.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5938    0.6721   -1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9174   -0.1821   -3.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4823   -2.9768   -2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0256   -2.7339   -1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8233   -1.9864   -2.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1073   -1.1650    0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9659    1.1161    0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4524    0.4039    1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2760    2.0154   -0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6121    2.6005    1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0722    0.8652    3.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4472    1.5799    3.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7099   -0.1942    2.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6559    3.3815    1.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5560    2.6425    2.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0975    2.6506   -0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1554    3.0948    0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3543    2.6819    1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1672    1.9671   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6674    2.8611   -0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0312    0.2265    0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9213   -2.6600    0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9586   -3.2156   -0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3818   -3.5461    1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4646   -2.5742    1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1472   -2.3993   -0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4679   -3.4496    0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 17  1  0
 30 21  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 18 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 25 69  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0     -12.443   8.245   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.926   7.977   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.399   6.530   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.883   6.263   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.356   4.816   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.840   4.548   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.313   3.101   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.796   2.834   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.270   1.387   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.753   1.119   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.226  -0.328   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.710  -0.595   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.183  -2.043   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.807  -3.757   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.763   2.299   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.850   5.728   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.936   9.157   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   31                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   30                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   29                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   28                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   27                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   18   28                                                  
CONECT   28   27   14                                                       
CONECT   29   10                                                            
CONECT   30    6                                                            
CONECT   31    2                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

COMPND    HMDB0242576
HETATM    1  C1  UNL     1       7.711  -0.256   2.903  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.307   0.238   1.559  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.315   0.965   0.749  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.090   0.039   1.097  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.690   0.533  -0.246  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.270  -0.702  -1.037  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.841  -0.354  -2.404  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.839   0.323  -3.329  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.625  -0.614  -2.836  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.527  -1.259  -2.089  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.313  -0.324  -1.985  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.225  -0.976  -1.225  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.313  -2.262  -1.809  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.308  -0.544  -0.106  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.070   0.686   0.628  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.044   1.662   0.693  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.298   1.243   1.375  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.058   0.857   2.831  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.207   2.454   1.401  1.00  0.00           C  
HETATM   20  C20 UNL     1      -4.407   2.359   0.525  1.00  0.00           C  
HETATM   21  C21 UNL     1      -5.044   1.031   0.533  1.00  0.00           C  
HETATM   22  C22 UNL     1      -6.410   0.933   0.436  1.00  0.00           C  
HETATM   23  C23 UNL     1      -7.199   2.177   0.320  1.00  0.00           C  
HETATM   24  C24 UNL     1      -6.971  -0.331   0.449  1.00  0.00           C  
HETATM   25  O1  UNL     1      -8.340  -0.489   0.357  1.00  0.00           O  
HETATM   26  C25 UNL     1      -6.175  -1.478   0.556  1.00  0.00           C  
HETATM   27  C26 UNL     1      -6.856  -2.778   0.564  1.00  0.00           C  
HETATM   28  C27 UNL     1      -4.808  -1.323   0.649  1.00  0.00           C  
HETATM   29  C28 UNL     1      -3.934  -2.531   0.761  1.00  0.00           C  
HETATM   30  C29 UNL     1      -4.237  -0.068   0.639  1.00  0.00           C  
HETATM   31  O2  UNL     1      -2.872   0.154   0.730  1.00  0.00           O  
HETATM   32  H1  UNL     1       6.856  -0.717   3.437  1.00  0.00           H  
HETATM   33  H2  UNL     1       8.524  -1.009   2.855  1.00  0.00           H  
HETATM   34  H3  UNL     1       8.113   0.608   3.470  1.00  0.00           H  
HETATM   35  H4  UNL     1       9.215   1.175   1.341  1.00  0.00           H  
HETATM   36  H5  UNL     1       8.558   0.433  -0.204  1.00  0.00           H  
HETATM   37  H6  UNL     1       7.912   1.952   0.438  1.00  0.00           H  
HETATM   38  H7  UNL     1       5.377  -0.496   1.716  1.00  0.00           H  
HETATM   39  H8  UNL     1       6.559   0.980  -0.732  1.00  0.00           H  
HETATM   40  H9  UNL     1       4.829   1.206  -0.156  1.00  0.00           H  
HETATM   41  H10 UNL     1       4.586  -1.281  -0.433  1.00  0.00           H  
HETATM   42  H11 UNL     1       6.238  -1.295  -1.133  1.00  0.00           H  
HETATM   43  H12 UNL     1       6.866  -0.046  -3.120  1.00  0.00           H  
HETATM   44  H13 UNL     1       5.531   0.063  -4.363  1.00  0.00           H  
HETATM   45  H14 UNL     1       5.751   1.422  -3.210  1.00  0.00           H  
HETATM   46  H15 UNL     1       3.389  -0.313  -3.891  1.00  0.00           H  
HETATM   47  H16 UNL     1       2.820  -1.557  -1.086  1.00  0.00           H  
HETATM   48  H17 UNL     1       2.220  -2.161  -2.703  1.00  0.00           H  
HETATM   49  H18 UNL     1       1.594   0.672  -1.661  1.00  0.00           H  
HETATM   50  H19 UNL     1       0.917  -0.182  -3.041  1.00  0.00           H  
HETATM   51  H20 UNL     1       0.482  -2.977  -2.052  1.00  0.00           H  
HETATM   52  H21 UNL     1      -1.026  -2.734  -1.091  1.00  0.00           H  
HETATM   53  H22 UNL     1      -0.823  -1.986  -2.754  1.00  0.00           H  
HETATM   54  H23 UNL     1      -1.107  -1.165   0.345  1.00  0.00           H  
HETATM   55  H24 UNL     1       0.966   1.116   0.132  1.00  0.00           H  
HETATM   56  H25 UNL     1       0.452   0.404   1.648  1.00  0.00           H  
HETATM   57  H26 UNL     1      -1.276   2.015  -0.358  1.00  0.00           H  
HETATM   58  H27 UNL     1      -0.612   2.601   1.161  1.00  0.00           H  
HETATM   59  H28 UNL     1      -3.072   0.865   3.310  1.00  0.00           H  
HETATM   60  H29 UNL     1      -1.447   1.580   3.371  1.00  0.00           H  
HETATM   61  H30 UNL     1      -1.710  -0.194   2.913  1.00  0.00           H  
HETATM   62  H31 UNL     1      -2.656   3.382   1.101  1.00  0.00           H  
HETATM   63  H32 UNL     1      -3.556   2.643   2.432  1.00  0.00           H  
HETATM   64  H33 UNL     1      -4.098   2.651  -0.505  1.00  0.00           H  
HETATM   65  H34 UNL     1      -5.155   3.095   0.916  1.00  0.00           H  
HETATM   66  H35 UNL     1      -7.354   2.682   1.291  1.00  0.00           H  
HETATM   67  H36 UNL     1      -8.167   1.967  -0.174  1.00  0.00           H  
HETATM   68  H37 UNL     1      -6.667   2.861  -0.409  1.00  0.00           H  
HETATM   69  H38 UNL     1      -9.031   0.227   0.280  1.00  0.00           H  
HETATM   70  H39 UNL     1      -7.921  -2.660   0.917  1.00  0.00           H  
HETATM   71  H40 UNL     1      -6.959  -3.216  -0.459  1.00  0.00           H  
HETATM   72  H41 UNL     1      -6.382  -3.546   1.190  1.00  0.00           H  
HETATM   73  H42 UNL     1      -3.465  -2.574   1.745  1.00  0.00           H  
HETATM   74  H43 UNL     1      -3.147  -2.399  -0.022  1.00  0.00           H  
HETATM   75  H44 UNL     1      -4.468  -3.450   0.513  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4    4
CONECT    3   35   36   37
CONECT    4    5   38
CONECT    5    6   39   40
CONECT    6    7   41   42
CONECT    7    8    9    9
CONECT    8   43   44   45
CONECT    9   10   46
CONECT   10   11   47   48
CONECT   11   12   49   50
CONECT   12   13   14   14
CONECT   13   51   52   53
CONECT   14   15   54
CONECT   15   16   55   56
CONECT   16   17   57   58
CONECT   17   18   19   31
CONECT   18   59   60   61
CONECT   19   20   62   63
CONECT   20   21   64   65
CONECT   21   22   22   30
CONECT   22   23   24
CONECT   23   66   67   68
CONECT   24   25   26   26
CONECT   25   69
CONECT   26   27   28
CONECT   27   70   71   72
CONECT   28   29   30   30
CONECT   29   73   74   75
CONECT   30   31
END

HMDB0242576
     RDKit          3D
(2R)-2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihyd...
 75 76  0  0  0  0  0  0  0  0999 V2000
    7.7107   -0.2562    2.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3070    0.2376    1.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3151    0.9650    0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0905    0.0386    1.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6897    0.5328   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2699   -0.7022   -1.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411   -0.3539   -2.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8393    0.3226   -3.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6252   -0.6136   -2.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5270   -1.2595   -2.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3128   -0.3240   -1.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2251   -0.9760   -1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3132   -2.2624   -1.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3083   -0.5443   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0702    0.6861    0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0442    1.6618    0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2976    1.2426    1.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583    0.8567    2.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2067    2.4545    1.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4067    2.3585    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0435    1.0307    0.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4101    0.9333    0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1991    2.1770    0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9712   -0.3311    0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3400   -0.4890    0.3566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1747   -1.4778    0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8555   -2.7781    0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8076   -1.3226    0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9338   -2.5309    0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2369   -0.0676    0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8717    0.1535    0.7304 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8563   -0.7173    3.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5244   -1.0092    2.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1127    0.6083    3.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2154    1.1751    1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5577    0.4334   -0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9124    1.9521    0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3768   -0.4957    1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5585    0.9803   -0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    1.2055   -0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5857   -1.2813   -0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2380   -1.2949   -1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656   -0.0465   -3.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5308    0.0629   -4.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7508    1.4215   -3.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3895   -0.3134   -3.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8201   -1.5574   -1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2199   -2.1615   -2.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5938    0.6721   -1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9174   -0.1821   -3.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4823   -2.9768   -2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0256   -2.7339   -1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8233   -1.9864   -2.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1073   -1.1650    0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9659    1.1161    0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4524    0.4039    1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2760    2.0154   -0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6121    2.6005    1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0722    0.8652    3.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4472    1.5799    3.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7099   -0.1942    2.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6559    3.3815    1.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5560    2.6425    2.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0975    2.6506   -0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1554    3.0948    0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3543    2.6819    1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1672    1.9671   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6674    2.8611   -0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0312    0.2265    0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9213   -2.6600    0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9586   -3.2156   -0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3818   -3.5461    1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4646   -2.5742    1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1472   -2.3993   -0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4679   -3.4496    0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
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 17 18  1  0
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  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
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  6 42  1  0
  8 43  1  0
  8 44  1  0
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 29 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Tocotrienol, a	HMDB
Tocotrienol, α	HMDB
alpha-Tocotrienol	HMDB

Chemical Formula

C₂₉H₄₄O₂

Average Molecular Weight

424.669

Monoisotopic Molecular Weight

424.334130657

IUPAC Name

2,5,7,8-tetramethyl-2-(4,8,12-trimethyltrideca-3,7,11-trien-1-yl)-3,4-dihydro-2H-1-benzopyran-6-ol

Traditional Name

2,5,7,8-tetramethyl-2-(4,8,12-trimethyltrideca-3,7,11-trien-1-yl)-3,4-dihydro-1-benzopyran-6-ol

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)=CCCC(C)=CCCC1(C)CCC2=C(C)C(O)=C(C)C(C)=C2O1

InChI Identifier

InChI=1S/C29H44O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h12,14,16,30H,9-11,13,15,17-19H2,1-8H3

InChI Key

RZFHLOLGZPDCHJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tocotrienols. These are vitamin E derivatives containing an unsaturated trimethyltrideca-3,7,11-trien-1-yl chain attached to the carbon C6 atom of a benzopyran ring system. The differ from tocopherols that contain a saturated trimethyltridecyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Tocotrienols

Alternative Parents

Substituents

Tocotrienol
Diterpenoid
1-benzopyran
Benzopyran
Chromane
Alkyl aryl ether
Benzenoid
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	7.7	ALOGPS
logP	9.29	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	10.8	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	137.92 m³·mol⁻¹	ChemAxon
Polarizability	53.68 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	205.123	30932474
DeepCCS	[M-H]-	202.765	30932474
DeepCCS	[M-2H]-	237.104	30932474
DeepCCS	[M+Na]+	213.052	30932474
AllCCS	[M+H]+	215.3	32859911
AllCCS	[M+H-H2O]+	213.2	32859911
AllCCS	[M+NH4]+	217.2	32859911
AllCCS	[M+Na]+	217.8	32859911
AllCCS	[M-H]-	210.2	32859911
AllCCS	[M+Na-2H]-	211.0	32859911
AllCCS	[M+HCOO]-	212.1	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.	10.12 minutes	32390414
Predicted by Siyang on May 30, 2022	29.5528 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.18 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3820.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	842.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	359.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	436.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	321.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1386.0 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	1305.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	101.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2609.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	940.9 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	2101.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	987.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	578.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	345.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	702.5 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	9.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2R)-2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol	CC(C)=CCCC(C)=CCCC(C)=CCCC1(C)CCC2=C(C)C(O)=C(C)C(C)=C2O1	4017.0	Standard polar	33892256
(2R)-2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol	CC(C)=CCCC(C)=CCCC(C)=CCCC1(C)CCC2=C(C)C(O)=C(C)C(C)=C2O1	3229.7	Standard non polar	33892256
(2R)-2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol	CC(C)=CCCC(C)=CCCC(C)=CCCC1(C)CCC2=C(C)C(O)=C(C)C(C)=C2O1	3287.4	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 - (2R)-2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-4494300000-fa600d27bfadf9333e8c	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R)-2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R)-2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R)-2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	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 - (2R)-2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol 10V, Positive-QTOF	splash10-00or-6279700000-fbe5f6cab6018eff20d3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol 20V, Positive-QTOF	splash10-014i-6198100000-b37bca2605f0f838e211	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol 40V, Positive-QTOF	splash10-0a4l-9440000000-b860a3b18a066d1b0db6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol 10V, Negative-QTOF	splash10-00di-0000900000-306532243e42ab86a18e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol 20V, Negative-QTOF	splash10-00di-0412900000-3685be1e20d02239cee8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol 40V, Negative-QTOF	splash10-052r-3965100000-d69aac770a2bbd897e26	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

83205

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

92161

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (2R)-2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol (HMDB0242576)

MOL for HMDB0242576 ((2R)-2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol)

3D MOL for HMDB0242576 ((2R)-2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol)

3D SDF for HMDB0242576 ((2R)-2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol)

3D-SDF for HMDB0242576 ((2R)-2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol)

PDB for HMDB0242576 ((2R)-2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol)

3D PDB for HMDB0242576 ((2R)-2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol)

SMILES for HMDB0242576 ((2R)-2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol)

INCHI for HMDB0242576 ((2R)-2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol)

Structure for HMDB0242576 ((2R)-2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol)

3D Structure for HMDB0242576 ((2R)-2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra