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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:03:59 UTC

Update Date

2021-09-26 23:14:32 UTC

HMDB ID

HMDB0257918

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2S)-6-Hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecanoyl]-3,4-dihydrochromene-5-carbaldehyde

Description

(2S)-6-Hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecanoyl]-3,4-dihydrochromene-5-carbaldehyde belongs to the class of organic compounds known as tocopherols. These are vitamin E derivatives containing a saturated trimethyltridecyl chain attached to the carbon C6 atom of a benzopyran ring system. The differ from tocotrienols that contain an unsaturated trimethyltrideca-3,7,11-trien-1-yl chain. Based on a literature review very few articles have been published on (2S)-6-Hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecanoyl]-3,4-dihydrochromene-5-carbaldehyde. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s)-6-hydroxy-2,7,8-trimethyl-2-[(4r,8r)-4,8,12-trimethyltridecanoyl]-3,4-dihydrochromene-5-carbaldehyde is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2S)-6-Hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecanoyl]-3,4-dihydrochromene-5-carbaldehyde 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


  Mrv1652309112121042D          

 33 34  0  0  0  0            999 V2000
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  4 31  1  0  0  0  0
 31 32  2  0  0  0  0
  3 33  1  0  0  0  0
M  END

HMDB0257918
     RDKit          3D
(2S)-6-Hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecanoyl]-3,4-di...
 79 80  0  0  0  0  0  0  0  0999 V2000
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 31 76  1  0
 32 77  1  0
 32 78  1  0
 32 79  1  0
M  END


  Mrv1652309112121042D          

 33 34  0  0  0  0            999 V2000
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  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  4 31  1  0  0  0  0
 31 32  2  0  0  0  0
  3 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257918

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCC(C)CCCC(C)CCC(=O)C1(C)CCC2=C(C=O)C(O)=C(C)C(C)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C29H46O4/c1-19(2)10-8-11-20(3)12-9-13-21(4)14-15-26(31)29(7)17-16-24-25(18-30)27(32)22(5)23(6)28(24)33-29/h18-21,32H,8-17H2,1-7H3

> <INCHI_KEY>
RSJKCJWTVLBIAG-UHFFFAOYSA-N

> <FORMULA>
C29H46O4

> <MOLECULAR_WEIGHT>
458.683

> <EXACT_MASS>
458.339609961

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
56.340523041261726

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-hydroxy-2,7,8-trimethyl-2-(4,8,12-trimethyltridecanoyl)-3,4-dihydro-2H-1-benzopyran-5-carbaldehyde

> <ALOGPS_LOGP>
7.20

> <JCHEM_LOGP>
9.845422314000002

> <ALOGPS_LOGS>
-6.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.89330484468401

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.190147815991004

> <JCHEM_PKA_STRONGEST_BASIC>
-4.903024816897237

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
137.4561

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.04e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-2,7,8-trimethyl-2-(4,8,12-trimethyltridecanoyl)-3,4-dihydro-1-benzopyran-5-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257918
     RDKit          3D
(2S)-6-Hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecanoyl]-3,4-di...
 79 80  0  0  0  0  0  0  0  0999 V2000
   -8.2909    2.7424    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5513    1.4647   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2179    1.4442   -0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5200    2.7553   -0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5365    0.2492   -0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1602   -0.9484   -0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5296   -0.9310    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1944   -2.1993    0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3879   -2.3223    0.5299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2247    0.2466    0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5530    0.3782    0.4977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5170   -2.2587   -0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0921   -2.2053   -0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3971   -0.9135   -0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1101   -0.8653    1.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0982   -0.8227   -1.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389    0.1567   -1.8940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309   -1.8596   -1.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0317   -1.4364   -0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082   -0.1421   -0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -0.1919   -1.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6899    0.1754    0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3817    1.4720    0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3464    1.9850    1.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5369    1.2368    1.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2630   -0.1205    2.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7337    1.1954    0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6758    0.6521   -0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598    0.6856   -1.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0854   -0.1109   -0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3850    0.0276   -1.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7814   -1.5853   -0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1750    0.2238   -0.7784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8276    3.0234   -0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0423    2.6709    0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6283    3.5799    0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4249    3.2119    0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1481    3.4151   -1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5040    2.6182   -0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6483   -3.1536    0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1683   -0.3550    0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6291   -2.8397    0.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1083   -2.8397   -1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0136   -2.4562   -1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5474   -3.0255   -0.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7323   -1.8401    1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0242   -0.5214    1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3432   -0.0545    1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4657   -2.8528   -0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5815   -1.9936   -2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8031   -2.2582   -0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -1.3965    0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171    0.7138   -0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8197   -0.6928   -2.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545   -0.7569   -1.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5767    0.8479   -2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3802   -0.6877    0.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0863    0.2340    1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8343    1.4040   -0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5075    2.2197    0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7332    2.1269    2.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463    3.0541    1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9098    1.8370    2.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0519   -0.2458    3.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5014   -0.9658    1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3197   -0.1869    2.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5290    0.6150    1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2210    2.2191    0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0406    1.2220   -1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3499   -0.4050   -0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9064    0.2537   -2.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4208    1.7138   -1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3110    0.2234    0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0332   -0.8665   -1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8864    0.9778   -1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0744   -0.0095   -2.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1082   -1.8629    0.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7520   -2.1110   -0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4007   -1.9817   -1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  7 10  2  0
 10 11  1  0
  6 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
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 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
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 30 32  1  0
 14 33  1  0
 10  2  1  0
 33  5  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  4 38  1  0
  4 39  1  0
  8 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 15 46  1  0
 15 47  1  0
 15 48  1  0
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 19 51  1  0
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 20 53  1  0
 21 54  1  0
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 22 57  1  0
 22 58  1  0
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 31 75  1  0
 31 76  1  0
 32 77  1  0
 32 78  1  0
 32 79  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -6.953   1.165   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.137   2.471   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.860   3.831   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.044   5.137   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.505   5.083   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.689   6.389   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.150   6.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.427   4.976   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.243   3.670   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.782   3.723   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.598   2.417   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.875   1.058   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.043   5.651   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.093   4.206   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.093   2.666   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.241   4.976   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.574   4.206   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.908   4.976   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.908   6.516   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.242   4.206   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.575   4.976   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.909   4.206   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.243   4.976   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.243   6.516   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.576   4.206   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.910   4.976   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.244   4.206   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.577   4.976   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.911   4.206   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.577   6.516   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.767   6.497   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -8.306   6.550   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -8.399   3.885   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4   33                                                  
CONECT    4    3    5   31                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13   14                                             
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10    2   12                                                  
CONECT   12   11                                                            
CONECT   13    8                                                            
CONECT   14    8   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31    4   32                                                       
CONECT   32   31                                                            
CONECT   33    3                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   68    0
END

COMPND    HMDB0257918
HETATM    1  C1  UNL     1      -8.291   2.742   0.134  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.551   1.465  -0.008  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.218   1.444  -0.325  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.520   2.755  -0.526  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.536   0.249  -0.455  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.160  -0.948  -0.275  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.530  -0.931   0.051  1.00  0.00           C  
HETATM    8  C8  UNL     1      -8.194  -2.199   0.243  1.00  0.00           C  
HETATM    9  O1  UNL     1      -9.388  -2.322   0.530  1.00  0.00           O  
HETATM   10  C9  UNL     1      -8.225   0.247   0.185  1.00  0.00           C  
HETATM   11  O2  UNL     1      -9.553   0.378   0.498  1.00  0.00           O  
HETATM   12  C10 UNL     1      -5.517  -2.259  -0.393  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.092  -2.205  -0.817  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.397  -0.914  -0.485  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.110  -0.865   1.016  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.098  -0.823  -1.182  1.00  0.00           C  
HETATM   17  O3  UNL     1      -1.839   0.157  -1.894  1.00  0.00           O  
HETATM   18  C15 UNL     1      -1.031  -1.860  -1.091  1.00  0.00           C  
HETATM   19  C16 UNL     1       0.032  -1.436  -0.124  1.00  0.00           C  
HETATM   20  C17 UNL     1       0.708  -0.142  -0.479  1.00  0.00           C  
HETATM   21  C18 UNL     1       1.391  -0.192  -1.797  1.00  0.00           C  
HETATM   22  C19 UNL     1       1.690   0.175   0.656  1.00  0.00           C  
HETATM   23  C20 UNL     1       2.382   1.472   0.325  1.00  0.00           C  
HETATM   24  C21 UNL     1       3.346   1.985   1.308  1.00  0.00           C  
HETATM   25  C22 UNL     1       4.537   1.237   1.708  1.00  0.00           C  
HETATM   26  C23 UNL     1       4.263  -0.120   2.332  1.00  0.00           C  
HETATM   27  C24 UNL     1       5.734   1.195   0.857  1.00  0.00           C  
HETATM   28  C25 UNL     1       5.676   0.652  -0.506  1.00  0.00           C  
HETATM   29  C26 UNL     1       7.060   0.686  -1.190  1.00  0.00           C  
HETATM   30  C27 UNL     1       8.085  -0.111  -0.461  1.00  0.00           C  
HETATM   31  C28 UNL     1       9.385   0.028  -1.270  1.00  0.00           C  
HETATM   32  C29 UNL     1       7.781  -1.585  -0.403  1.00  0.00           C  
HETATM   33  O4  UNL     1      -4.175   0.224  -0.778  1.00  0.00           O  
HETATM   34  H1  UNL     1      -8.828   3.023  -0.803  1.00  0.00           H  
HETATM   35  H2  UNL     1      -9.042   2.671   0.972  1.00  0.00           H  
HETATM   36  H3  UNL     1      -7.628   3.580   0.411  1.00  0.00           H  
HETATM   37  H4  UNL     1      -5.425   3.212   0.486  1.00  0.00           H  
HETATM   38  H5  UNL     1      -6.148   3.415  -1.139  1.00  0.00           H  
HETATM   39  H6  UNL     1      -4.504   2.618  -0.920  1.00  0.00           H  
HETATM   40  H7  UNL     1      -7.648  -3.154   0.138  1.00  0.00           H  
HETATM   41  H8  UNL     1     -10.168  -0.355   0.664  1.00  0.00           H  
HETATM   42  H9  UNL     1      -5.629  -2.840   0.566  1.00  0.00           H  
HETATM   43  H10 UNL     1      -6.108  -2.840  -1.161  1.00  0.00           H  
HETATM   44  H11 UNL     1      -4.014  -2.456  -1.895  1.00  0.00           H  
HETATM   45  H12 UNL     1      -3.547  -3.025  -0.284  1.00  0.00           H  
HETATM   46  H13 UNL     1      -2.732  -1.840   1.391  1.00  0.00           H  
HETATM   47  H14 UNL     1      -4.024  -0.521   1.533  1.00  0.00           H  
HETATM   48  H15 UNL     1      -2.343  -0.054   1.189  1.00  0.00           H  
HETATM   49  H16 UNL     1      -1.466  -2.853  -0.828  1.00  0.00           H  
HETATM   50  H17 UNL     1      -0.582  -1.994  -2.085  1.00  0.00           H  
HETATM   51  H18 UNL     1       0.803  -2.258  -0.118  1.00  0.00           H  
HETATM   52  H19 UNL     1      -0.349  -1.396   0.925  1.00  0.00           H  
HETATM   53  H20 UNL     1      -0.017   0.714  -0.464  1.00  0.00           H  
HETATM   54  H21 UNL     1       0.820  -0.693  -2.591  1.00  0.00           H  
HETATM   55  H22 UNL     1       2.355  -0.757  -1.710  1.00  0.00           H  
HETATM   56  H23 UNL     1       1.577   0.848  -2.164  1.00  0.00           H  
HETATM   57  H24 UNL     1       2.380  -0.688   0.779  1.00  0.00           H  
HETATM   58  H25 UNL     1       1.086   0.234   1.582  1.00  0.00           H  
HETATM   59  H26 UNL     1       2.834   1.404  -0.683  1.00  0.00           H  
HETATM   60  H27 UNL     1       1.508   2.220   0.267  1.00  0.00           H  
HETATM   61  H28 UNL     1       2.733   2.127   2.274  1.00  0.00           H  
HETATM   62  H29 UNL     1       3.646   3.054   1.106  1.00  0.00           H  
HETATM   63  H30 UNL     1       4.910   1.837   2.653  1.00  0.00           H  
HETATM   64  H31 UNL     1       5.052  -0.246   3.148  1.00  0.00           H  
HETATM   65  H32 UNL     1       4.501  -0.966   1.650  1.00  0.00           H  
HETATM   66  H33 UNL     1       3.320  -0.187   2.866  1.00  0.00           H  
HETATM   67  H34 UNL     1       6.529   0.615   1.421  1.00  0.00           H  
HETATM   68  H35 UNL     1       6.221   2.219   0.776  1.00  0.00           H  
HETATM   69  H36 UNL     1       5.041   1.222  -1.217  1.00  0.00           H  
HETATM   70  H37 UNL     1       5.350  -0.405  -0.574  1.00  0.00           H  
HETATM   71  H38 UNL     1       6.906   0.254  -2.197  1.00  0.00           H  
HETATM   72  H39 UNL     1       7.421   1.714  -1.307  1.00  0.00           H  
HETATM   73  H40 UNL     1       8.311   0.223   0.552  1.00  0.00           H  
HETATM   74  H41 UNL     1      10.033  -0.866  -1.106  1.00  0.00           H  
HETATM   75  H42 UNL     1       9.886   0.978  -1.074  1.00  0.00           H  
HETATM   76  H43 UNL     1       9.074  -0.009  -2.337  1.00  0.00           H  
HETATM   77  H44 UNL     1       7.108  -1.863   0.410  1.00  0.00           H  
HETATM   78  H45 UNL     1       8.752  -2.111  -0.214  1.00  0.00           H  
HETATM   79  H46 UNL     1       7.401  -1.982  -1.366  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    3   10
CONECT    3    4    5
CONECT    4   37   38   39
CONECT    5    6    6   33
CONECT    6    7   12
CONECT    7    8   10   10
CONECT    8    9    9   40
CONECT   10   11
CONECT   11   41
CONECT   12   13   42   43
CONECT   13   14   44   45
CONECT   14   15   16   33
CONECT   15   46   47   48
CONECT   16   17   17   18
CONECT   18   19   49   50
CONECT   19   20   51   52
CONECT   20   21   22   53
CONECT   21   54   55   56
CONECT   22   23   57   58
CONECT   23   24   59   60
CONECT   24   25   61   62
CONECT   25   26   27   63
CONECT   26   64   65   66
CONECT   27   28   67   68
CONECT   28   29   69   70
CONECT   29   30   71   72
CONECT   30   31   32   73
CONECT   31   74   75   76
CONECT   32   77   78   79
END

HMDB0257918
     RDKit          3D
(2S)-6-Hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecanoyl]-3,4-di...
 79 80  0  0  0  0  0  0  0  0999 V2000
   -8.2909    2.7424    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5513    1.4647   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2179    1.4442   -0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5200    2.7553   -0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5365    0.2492   -0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1602   -0.9484   -0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5296   -0.9310    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1944   -2.1993    0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3879   -2.3223    0.5299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2247    0.2466    0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5530    0.3782    0.4977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5170   -2.2587   -0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0921   -2.2053   -0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3971   -0.9135   -0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1101   -0.8653    1.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0982   -0.8227   -1.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389    0.1567   -1.8940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309   -1.8596   -1.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0317   -1.4364   -0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082   -0.1421   -0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -0.1919   -1.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6899    0.1754    0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3817    1.4720    0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3464    1.9850    1.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5369    1.2368    1.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2630   -0.1205    2.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7337    1.1954    0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6758    0.6521   -0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598    0.6856   -1.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0854   -0.1109   -0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3850    0.0276   -1.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7814   -1.5853   -0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1750    0.2238   -0.7784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8276    3.0234   -0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0423    2.6709    0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6283    3.5799    0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4249    3.2119    0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1481    3.4151   -1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5040    2.6182   -0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6483   -3.1536    0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1683   -0.3550    0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6291   -2.8397    0.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1083   -2.8397   -1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0136   -2.4562   -1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5474   -3.0255   -0.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7323   -1.8401    1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0242   -0.5214    1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3432   -0.0545    1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4657   -2.8528   -0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5815   -1.9936   -2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8031   -2.2582   -0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -1.3965    0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171    0.7138   -0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8197   -0.6928   -2.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545   -0.7569   -1.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5767    0.8479   -2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3802   -0.6877    0.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0863    0.2340    1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8343    1.4040   -0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5075    2.2197    0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7332    2.1269    2.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463    3.0541    1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9098    1.8370    2.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0519   -0.2458    3.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5014   -0.9658    1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3197   -0.1869    2.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5290    0.6150    1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2210    2.2191    0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0406    1.2220   -1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3499   -0.4050   -0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9064    0.2537   -2.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4208    1.7138   -1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3110    0.2234    0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0332   -0.8665   -1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8864    0.9778   -1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0744   -0.0095   -2.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1082   -1.8629    0.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7520   -2.1110   -0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4007   -1.9817   -1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  7 10  2  0
 10 11  1  0
  6 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
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 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 14 33  1  0
 10  2  1  0
 33  5  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  4 38  1  0
  4 39  1  0
  8 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 15 46  1  0
 15 47  1  0
 15 48  1  0
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 26 65  1  0
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 31 75  1  0
 31 76  1  0
 32 77  1  0
 32 78  1  0
 32 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₄₆O₄

Average Molecular Weight

458.683

Monoisotopic Molecular Weight

458.339609961

IUPAC Name

6-hydroxy-2,7,8-trimethyl-2-(4,8,12-trimethyltridecanoyl)-3,4-dihydro-2H-1-benzopyran-5-carbaldehyde

Traditional Name

6-hydroxy-2,7,8-trimethyl-2-(4,8,12-trimethyltridecanoyl)-3,4-dihydro-1-benzopyran-5-carbaldehyde

CAS Registry Number

Not Available

SMILES

CC(C)CCCC(C)CCCC(C)CCC(=O)C1(C)CCC2=C(C=O)C(O)=C(C)C(C)=C2O1

InChI Identifier

InChI=1S/C29H46O4/c1-19(2)10-8-11-20(3)12-9-13-21(4)14-15-26(31)29(7)17-16-24-25(18-30)27(32)22(5)23(6)28(24)33-29/h18-21,32H,8-17H2,1-7H3

InChI Key

RSJKCJWTVLBIAG-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Tocopherols

Alternative Parents

Substituents

Tocopherol
Diterpenoid
Chromane
Benzopyran
1-benzopyran
Alkyl aryl ether
Phenol
Aryl-aldehyde
Benzenoid
Vinylogous acid
Ketone
Organoheterocyclic compound
Ether
Oxacycle
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aldehyde
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	7.2	ALOGPS
logP	9.85	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	9.19	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	137.46 m³·mol⁻¹	ChemAxon
Polarizability	56.34 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	219.616	30932474
DeepCCS	[M-H]-	216.63	30932474
DeepCCS	[M-2H]-	251.956	30932474
DeepCCS	[M+Na]+	228.147	30932474

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.	9.42 minutes	32390414
Predicted by Siyang on May 30, 2022	34.1622 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.88 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4006.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1099.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	409.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	579.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	821.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1802.6 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	1608.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	115.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2979.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1021.9 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	3019.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1051.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	781.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	716.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	880.6 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	9.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2S)-6-Hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecanoyl]-3,4-dihydrochromene-5-carbaldehyde	CC(C)CCCC(C)CCCC(C)CCC(=O)C1(C)CCC2=C(C=O)C(O)=C(C)C(C)=C2O1	3587.1	Standard polar	33892256
(2S)-6-Hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecanoyl]-3,4-dihydrochromene-5-carbaldehyde	CC(C)CCCC(C)CCCC(C)CCC(=O)C1(C)CCC2=C(C=O)C(O)=C(C)C(C)=C2O1	3278.9	Standard non polar	33892256
(2S)-6-Hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecanoyl]-3,4-dihydrochromene-5-carbaldehyde	CC(C)CCCC(C)CCCC(C)CCC(=O)C1(C)CCC2=C(C=O)C(O)=C(C)C(C)=C2O1	3363.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2S)-6-Hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecanoyl]-3,4-dihydrochromene-5-carbaldehyde,2TMS,isomer #1	CC1=C(C)C2=C(CCC(C)(C(=CCC(C)CCCC(C)CCCC(C)C)O[Si](C)(C)C)O2)C(C=O)=C1O[Si](C)(C)C	3277.3	Semi standard non polar	33892256
(2S)-6-Hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecanoyl]-3,4-dihydrochromene-5-carbaldehyde,2TMS,isomer #1	CC1=C(C)C2=C(CCC(C)(C(=CCC(C)CCCC(C)CCCC(C)C)O[Si](C)(C)C)O2)C(C=O)=C1O[Si](C)(C)C	3160.2	Standard non polar	33892256
(2S)-6-Hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecanoyl]-3,4-dihydrochromene-5-carbaldehyde,2TMS,isomer #1	CC1=C(C)C2=C(CCC(C)(C(=CCC(C)CCCC(C)CCCC(C)C)O[Si](C)(C)C)O2)C(C=O)=C1O[Si](C)(C)C	3409.9	Standard polar	33892256
(2S)-6-Hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecanoyl]-3,4-dihydrochromene-5-carbaldehyde,2TBDMS,isomer #1	CC1=C(C)C2=C(CCC(C)(C(=CCC(C)CCCC(C)CCCC(C)C)O[Si](C)(C)C(C)(C)C)O2)C(C=O)=C1O[Si](C)(C)C(C)(C)C	3775.1	Semi standard non polar	33892256
(2S)-6-Hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecanoyl]-3,4-dihydrochromene-5-carbaldehyde,2TBDMS,isomer #1	CC1=C(C)C2=C(CCC(C)(C(=CCC(C)CCCC(C)CCCC(C)C)O[Si](C)(C)C(C)(C)C)O2)C(C=O)=C1O[Si](C)(C)C(C)(C)C	3487.8	Standard non polar	33892256
(2S)-6-Hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecanoyl]-3,4-dihydrochromene-5-carbaldehyde,2TBDMS,isomer #1	CC1=C(C)C2=C(CCC(C)(C(=CCC(C)CCCC(C)CCCC(C)C)O[Si](C)(C)C(C)(C)C)O2)C(C=O)=C1O[Si](C)(C)C(C)(C)C	3560.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-6-Hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecanoyl]-3,4-dihydrochromene-5-carbaldehyde GC-MS (Non-derivatized) - 70eV, Positive	splash10-030c-6895400000-f10036d9b08e43ab0a60	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-6-Hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecanoyl]-3,4-dihydrochromene-5-carbaldehyde GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-6-Hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecanoyl]-3,4-dihydrochromene-5-carbaldehyde GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-6-Hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecanoyl]-3,4-dihydrochromene-5-carbaldehyde GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-6-Hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecanoyl]-3,4-dihydrochromene-5-carbaldehyde GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-6-Hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecanoyl]-3,4-dihydrochromene-5-carbaldehyde GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76116983

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 (2S)-6-Hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecanoyl]-3,4-dihydrochromene-5-carbaldehyde (HMDB0257918)

MOL for HMDB0257918 ((2S)-6-Hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecanoyl]-3,4-dihydrochromene-5-carbaldehyde)

3D MOL for HMDB0257918 ((2S)-6-Hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecanoyl]-3,4-dihydrochromene-5-carbaldehyde)

3D SDF for HMDB0257918 ((2S)-6-Hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecanoyl]-3,4-dihydrochromene-5-carbaldehyde)

3D-SDF for HMDB0257918 ((2S)-6-Hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecanoyl]-3,4-dihydrochromene-5-carbaldehyde)

PDB for HMDB0257918 ((2S)-6-Hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecanoyl]-3,4-dihydrochromene-5-carbaldehyde)

3D PDB for HMDB0257918 ((2S)-6-Hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecanoyl]-3,4-dihydrochromene-5-carbaldehyde)

SMILES for HMDB0257918 ((2S)-6-Hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecanoyl]-3,4-dihydrochromene-5-carbaldehyde)

INCHI for HMDB0257918 ((2S)-6-Hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecanoyl]-3,4-dihydrochromene-5-carbaldehyde)

Structure for HMDB0257918 ((2S)-6-Hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecanoyl]-3,4-dihydrochromene-5-carbaldehyde)

3D Structure for HMDB0257918 ((2S)-6-Hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecanoyl]-3,4-dihydrochromene-5-carbaldehyde)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra