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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:23:36 UTC

Update Date

2022-03-07 02:53:48 UTC

HMDB ID

HMDB0033642

Secondary Accession Numbers

HMDB33642

Metabolite Identification

Common Name

(2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol

Description

(2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Based on a literature review a small amount of articles have been published on (2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol.

Structure

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

HMDB0033642
     RDKit          3D
(2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol
 34 33  0  0  0  0  0  0  0  0999 V2000
    2.5345   -1.6274   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9851   -0.2552    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1550    0.7546    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7378    0.8148   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0220   -0.3263   -0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4985   -0.0247   -0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0728   -1.3600   -1.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6265    0.8557   -1.9420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2918    0.3502    0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0569    1.5723    0.8749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7809    0.3039   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5164    0.4798    1.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4589   -0.0270    0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7036    1.3056    0.8258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713   -2.1192    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1095   -1.7682   -1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4868   -2.2698   -0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6724    1.7452    0.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351    1.6323   -0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1582    1.2280    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0325   -1.2783   -0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3455   -0.5347   -1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2834   -1.9434   -1.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4211   -1.9109   -0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227   -1.1300   -2.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5850    1.7956   -1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2041   -0.4061    1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9773    1.5674    1.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0468    1.0306   -0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0494   -0.7122   -0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0380    1.3340    1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5881   -0.5882    1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1054   -0.3771   -0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7139    1.8887    0.0426 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  2 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
M  END

  Mrv0541 02241210252D          

 14 13  0  0  0  0            999 V2000
   -2.5020   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7870   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2168   -0.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2168    0.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871    1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4881    0.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750    0.8615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7870   -1.0323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033642

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(CO)=C/CCC(C)(O)C(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O4/c1-8(6-11)4-3-5-10(2,14)9(13)7-12/h4,9,11-14H,3,5-7H2,1-2H3/b8-4+

> <INCHI_KEY>
WLZNCAXWAFHRLP-XBXARRHUSA-N

> <FORMULA>
C10H20O4

> <MOLECULAR_WEIGHT>
204.2634

> <EXACT_MASS>
204.136159128

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
22.736313530270735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6E)-3,7-dimethyloct-6-ene-1,2,3,8-tetrol

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
-0.6849654813333338

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.721407474923318

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.164484984790068

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0797042762302898

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
55.07339999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6E)-3,7-dimethyloct-6-ene-1,2,3,8-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033642
     RDKit          3D
(2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol
 34 33  0  0  0  0  0  0  0  0999 V2000
    2.5345   -1.6274   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9851   -0.2552    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1550    0.7546    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7378    0.8148   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0220   -0.3263   -0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4985   -0.0247   -0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0728   -1.3600   -1.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6265    0.8557   -1.9420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2918    0.3502    0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0569    1.5723    0.8749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7809    0.3039   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5164    0.4798    1.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4589   -0.0270    0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7036    1.3056    0.8258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713   -2.1192    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1095   -1.7682   -1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4868   -2.2698   -0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6724    1.7452    0.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351    1.6323   -0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1582    1.2280    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0325   -1.2783   -0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3455   -0.5347   -1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2834   -1.9434   -1.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4211   -1.9109   -0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227   -1.1300   -2.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5850    1.7956   -1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2041   -0.4061    1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9773    1.5674    1.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0468    1.0306   -0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0494   -0.7122   -0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0380    1.3340    1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5881   -0.5882    1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1054   -0.3771   -0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7139    1.8887    0.0426 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  2 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.670  -0.384   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.336   0.384   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.002  -0.384   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.667   0.384   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.667  -0.384   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.001   0.384   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.336  -0.384   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.670   0.384   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.005  -0.384   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -6.005   0.387   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.336   1.927   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.911   1.474   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.940   1.608   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       3.336  -1.927   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   12   13                                             
CONECT    7    6    8   14                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    1                                                            
CONECT   11    2                                                            
CONECT   12    6                                                            
CONECT   13    6                                                            
CONECT   14    7                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0033642
HETATM    1  C1  UNL     1       2.535  -1.627  -0.122  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.985  -0.255   0.194  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.155   0.755   0.169  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.738   0.815  -0.139  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.022  -0.326  -0.632  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.499  -0.025  -0.878  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.073  -1.360  -1.393  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.627   0.856  -1.942  1.00  0.00           O  
HETATM    9  C8  UNL     1      -2.292   0.350   0.302  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.057   1.572   0.875  1.00  0.00           O  
HETATM   11  C9  UNL     1      -3.781   0.304  -0.066  1.00  0.00           C  
HETATM   12  O3  UNL     1      -4.516   0.480   1.132  1.00  0.00           O  
HETATM   13  C10 UNL     1       4.459  -0.027   0.560  1.00  0.00           C  
HETATM   14  O4  UNL     1       4.704   1.306   0.826  1.00  0.00           O  
HETATM   15  H1  UNL     1       1.971  -2.119   0.703  1.00  0.00           H  
HETATM   16  H2  UNL     1       2.110  -1.768  -1.124  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.487  -2.270  -0.182  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.672   1.745   0.442  1.00  0.00           H  
HETATM   19  H5  UNL     1       0.635   1.632  -0.947  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.158   1.228   0.776  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.032  -1.278  -0.100  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.345  -0.535  -1.695  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.283  -1.943  -1.909  1.00  0.00           H  
HETATM   24  H10 UNL     1      -2.421  -1.911  -0.501  1.00  0.00           H  
HETATM   25  H11 UNL     1      -2.923  -1.130  -2.032  1.00  0.00           H  
HETATM   26  H12 UNL     1      -1.585   1.796  -1.686  1.00  0.00           H  
HETATM   27  H13 UNL     1      -2.204  -0.406   1.136  1.00  0.00           H  
HETATM   28  H14 UNL     1      -1.977   1.567   1.858  1.00  0.00           H  
HETATM   29  H15 UNL     1      -4.047   1.031  -0.832  1.00  0.00           H  
HETATM   30  H16 UNL     1      -4.049  -0.712  -0.413  1.00  0.00           H  
HETATM   31  H17 UNL     1      -5.038   1.334   1.033  1.00  0.00           H  
HETATM   32  H18 UNL     1       4.588  -0.588   1.509  1.00  0.00           H  
HETATM   33  H19 UNL     1       5.105  -0.377  -0.251  1.00  0.00           H  
HETATM   34  H20 UNL     1       4.714   1.889   0.043  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3   13
CONECT    3    4   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7    8    9
CONECT    7   23   24   25
CONECT    8   26
CONECT    9   10   11   27
CONECT   10   28
CONECT   11   12   29   30
CONECT   12   31
CONECT   13   14   32   33
CONECT   14   34
END

HMDB0033642
     RDKit          3D
(2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol
 34 33  0  0  0  0  0  0  0  0999 V2000
    2.5345   -1.6274   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9851   -0.2552    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1550    0.7546    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7378    0.8148   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0220   -0.3263   -0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4985   -0.0247   -0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0728   -1.3600   -1.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6265    0.8557   -1.9420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2918    0.3502    0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0569    1.5723    0.8749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7809    0.3039   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5164    0.4798    1.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4589   -0.0270    0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7036    1.3056    0.8258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713   -2.1192    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1095   -1.7682   -1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4868   -2.2698   -0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6724    1.7452    0.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351    1.6323   -0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1582    1.2280    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0325   -1.2783   -0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3455   -0.5347   -1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2834   -1.9434   -1.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4211   -1.9109   -0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227   -1.1300   -2.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5850    1.7956   -1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2041   -0.4061    1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9773    1.5674    1.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0468    1.0306   -0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0494   -0.7122   -0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0380    1.3340    1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5881   -0.5882    1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1054   -0.3771   -0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7139    1.8887    0.0426 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  2 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₂₀O₄

Average Molecular Weight

204.2634

Monoisotopic Molecular Weight

204.136159128

IUPAC Name

(6E)-3,7-dimethyloct-6-ene-1,2,3,8-tetrol

Traditional Name

(6E)-3,7-dimethyloct-6-ene-1,2,3,8-tetrol

CAS Registry Number

240495-79-8

SMILES

C\C(CO)=C/CCC(C)(O)C(O)CO

InChI Identifier

InChI=1S/C10H20O4/c1-8(6-11)4-3-5-10(2,14)9(13)7-12/h4,9,11-14H,3,5-7H2,1-2H3/b8-4+

InChI Key

WLZNCAXWAFHRLP-XBXARRHUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Acyclic monoterpenoids

Alternative Parents

Substituents

Acyclic monoterpenoid
Fatty alcohol
Fatty acyl
Tertiary alcohol
Secondary alcohol
Polyol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033642)

Source

Endogenous

Endogenous (HMDB: HMDB0033642)

Plant

Plant (HMDB: HMDB0033642)

Animal

Animal (HMDB: HMDB0033642)

Exogenous

Food

Food (HMDB: HMDB0033642)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0033642)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0033642)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0033642)

Lipid metabolism pathway (HMDB: HMDB0033642)

Cellular process

Cell signaling (HMDB: HMDB0033642)

Biochemical process

Lipid transport (HMDB: HMDB0033642)

Role

Biological role

Energy source (HMDB: HMDB0033642)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033642)

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
Water Solubility	22.1 g/L	ALOGPS
logP	-0.45	ALOGPS
logP	-0.68	ChemAxon
logS	-0.96	ALOGPS
pKa (Strongest Acidic)	13.16	ChemAxon
pKa (Strongest Basic)	-2.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	80.92 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	55.07 m³·mol⁻¹	ChemAxon
Polarizability	22.74 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DarkChem	[M+H]+	148.278	31661259
DarkChem	[M-H]-	142.515	31661259
DeepCCS	[M+H]+	153.544	30932474
DeepCCS	[M-H]-	149.897	30932474
DeepCCS	[M-2H]-	186.703	30932474
DeepCCS	[M+Na]+	162.369	30932474
AllCCS	[M+H]+	150.0	32859911
AllCCS	[M+H-H2O]+	146.4	32859911
AllCCS	[M+NH4]+	153.4	32859911
AllCCS	[M+Na]+	154.4	32859911
AllCCS	[M-H]-	148.8	32859911
AllCCS	[M+Na-2H]-	150.2	32859911
AllCCS	[M+HCOO]-	151.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol	C\C(CO)=C/CCC(C)(O)C(O)CO	3171.2	Standard polar	33892256
(2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol	C\C(CO)=C/CCC(C)(O)C(O)CO	1709.1	Standard non polar	33892256
(2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol	C\C(CO)=C/CCC(C)(O)C(O)CO	1795.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol,1TMS,isomer #1	C/C(=C\CCC(C)(O)C(O)CO)CO[Si](C)(C)C	1852.2	Semi standard non polar	33892256
(2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol,1TMS,isomer #2	C/C(=C\CCC(C)(O[Si](C)(C)C)C(O)CO)CO	1863.4	Semi standard non polar	33892256
(2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol,1TMS,isomer #3	C/C(=C\CCC(C)(O)C(CO)O[Si](C)(C)C)CO	1819.0	Semi standard non polar	33892256
(2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol,1TMS,isomer #4	C/C(=C\CCC(C)(O)C(O)CO[Si](C)(C)C)CO	1828.8	Semi standard non polar	33892256
(2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol,2TMS,isomer #1	C/C(=C\CCC(C)(O[Si](C)(C)C)C(O)CO)CO[Si](C)(C)C	1886.4	Semi standard non polar	33892256
(2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol,2TMS,isomer #2	C/C(=C\CCC(C)(O)C(CO)O[Si](C)(C)C)CO[Si](C)(C)C	1870.2	Semi standard non polar	33892256
(2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol,2TMS,isomer #3	C/C(=C\CCC(C)(O)C(O)CO[Si](C)(C)C)CO[Si](C)(C)C	1866.3	Semi standard non polar	33892256
(2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol,2TMS,isomer #4	C/C(=C\CCC(C)(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)CO	1870.4	Semi standard non polar	33892256
(2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol,2TMS,isomer #5	C/C(=C\CCC(C)(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)CO	1879.7	Semi standard non polar	33892256
(2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol,2TMS,isomer #6	C/C(=C\CCC(C)(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)CO	1836.6	Semi standard non polar	33892256
(2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol,3TMS,isomer #1	C/C(=C\CCC(C)(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)CO[Si](C)(C)C	1925.7	Semi standard non polar	33892256
(2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol,3TMS,isomer #2	C/C(=C\CCC(C)(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)CO[Si](C)(C)C	1923.6	Semi standard non polar	33892256
(2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol,3TMS,isomer #3	C/C(=C\CCC(C)(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)CO[Si](C)(C)C	1890.0	Semi standard non polar	33892256
(2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol,3TMS,isomer #4	C/C(=C\CCC(C)(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)CO	1887.0	Semi standard non polar	33892256
(2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol,4TMS,isomer #1	C/C(=C\CCC(C)(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)CO[Si](C)(C)C	1947.2	Semi standard non polar	33892256
(2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol,1TBDMS,isomer #1	C/C(=C\CCC(C)(O)C(O)CO)CO[Si](C)(C)C(C)(C)C	2089.6	Semi standard non polar	33892256
(2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol,1TBDMS,isomer #2	C/C(=C\CCC(C)(O[Si](C)(C)C(C)(C)C)C(O)CO)CO	2105.1	Semi standard non polar	33892256
(2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol,1TBDMS,isomer #3	C/C(=C\CCC(C)(O)C(CO)O[Si](C)(C)C(C)(C)C)CO	2054.7	Semi standard non polar	33892256
(2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol,1TBDMS,isomer #4	C/C(=C\CCC(C)(O)C(O)CO[Si](C)(C)C(C)(C)C)CO	2062.3	Semi standard non polar	33892256
(2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol,2TBDMS,isomer #1	C/C(=C\CCC(C)(O[Si](C)(C)C(C)(C)C)C(O)CO)CO[Si](C)(C)C(C)(C)C	2342.9	Semi standard non polar	33892256
(2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol,2TBDMS,isomer #2	C/C(=C\CCC(C)(O)C(CO)O[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	2323.5	Semi standard non polar	33892256
(2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol,2TBDMS,isomer #3	C/C(=C\CCC(C)(O)C(O)CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	2323.7	Semi standard non polar	33892256
(2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol,2TBDMS,isomer #4	C/C(=C\CCC(C)(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C)CO	2328.3	Semi standard non polar	33892256
(2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol,2TBDMS,isomer #5	C/C(=C\CCC(C)(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C)CO	2326.3	Semi standard non polar	33892256
(2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol,2TBDMS,isomer #6	C/C(=C\CCC(C)(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CO	2291.2	Semi standard non polar	33892256
(2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol,3TBDMS,isomer #1	C/C(=C\CCC(C)(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	2580.3	Semi standard non polar	33892256
(2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol,3TBDMS,isomer #2	C/C(=C\CCC(C)(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	2581.5	Semi standard non polar	33892256
(2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol,3TBDMS,isomer #3	C/C(=C\CCC(C)(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	2552.9	Semi standard non polar	33892256
(2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol,3TBDMS,isomer #4	C/C(=C\CCC(C)(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CO	2566.1	Semi standard non polar	33892256
(2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol,4TBDMS,isomer #1	C/C(=C\CCC(C)(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	2800.4	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 - (2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol GC-MS (Non-derivatized) - 70eV, Positive	splash10-08fu-7900000000-3d4b1b429a98109f1af8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol GC-MS (4 TMS) - 70eV, Positive	splash10-004i-6342900000-e05b8cd5a950eeb8faf3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - (2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol 10V, Positive-QTOF	splash10-052r-1930000000-7551961f798d0e80e473	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol 20V, Positive-QTOF	splash10-00m0-9600000000-af665bb1b5bbf8e3d5d2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol 40V, Positive-QTOF	splash10-00vi-9500000000-ca48a935bb3769ebd13c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol 10V, Negative-QTOF	splash10-0udi-1890000000-111bcb5afc651766b7d9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol 20V, Negative-QTOF	splash10-0kbo-4910000000-08d1e459a246c4691b61	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol 40V, Negative-QTOF	splash10-0btc-9700000000-cc7160034c1bac5e637c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol 10V, Positive-QTOF	splash10-0q4i-6920000000-853a710503378a57caa1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol 20V, Positive-QTOF	splash10-0159-9100000000-393fdff18a511113e418	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol 40V, Positive-QTOF	splash10-0596-9000000000-39893ed0eaabb0a6b37c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol 10V, Negative-QTOF	splash10-0udi-0390000000-f56289f8082577ce3104	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol 20V, Negative-QTOF	splash10-004l-0900000000-a2932f0c3bc51d8dff0f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol 40V, Negative-QTOF	splash10-056r-6900000000-e0f80493eb68f3023fe3	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011742

KNApSAcK ID

Not Available

Chemspider ID

8783626

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10608259

PDB ID

Not Available

ChEBI ID

174017

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

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

Showing metabocard for (2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol (HMDB0033642)

MOL for HMDB0033642 ((2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol)

3D MOL for HMDB0033642 ((2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol)

3D SDF for HMDB0033642 ((2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol)

3D-SDF for HMDB0033642 ((2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol)

PDB for HMDB0033642 ((2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol)

3D PDB for HMDB0033642 ((2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol)

SMILES for HMDB0033642 ((2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol)

INCHI for HMDB0033642 ((2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol)

Structure for HMDB0033642 ((2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol)

3D Structure for HMDB0033642 ((2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra