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Showing metabocard for 7-Methyl-3-methylene-1,6,7-octanetriol (HMDB0033640)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:23:27 UTC
Update Date2023-02-21 17:23:29 UTC
HMDB IDHMDB0033640
Secondary Accession Numbers
  • HMDB33640
Metabolite Identification
Common Name7-Methyl-3-methylene-1,6,7-octanetriol
Description7-Methyl-3-methylene-1,6,7-octanetriol belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, 7-methyl-3-methylene-1,6,7-octanetriol is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on 7-Methyl-3-methylene-1,6,7-octanetriol.
Structure
Data?1677000209
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033640 (7-Methyl-3-methylene-1,6,7-octanetriol)


  Mrv0541 05061307152D          

 13 12  0  0  0  0            999 V2000
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  1  2  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0033640 (7-Methyl-3-methylene-1,6,7-octanetriol)

HMDB0033640
     RDKit          3D
7-Methyl-3-methylene-1,6,7-octanetriol
 33 32  0  0  0  0  0  0  0  0999 V2000
    1.3896   -2.1592    1.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4016   -0.8752    1.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7183   -0.1433    1.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8584   -1.0662    1.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0325   -0.2906    1.5395 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1289   -0.1557    1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1164    0.4577   -0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1368    1.2095   -0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092    2.2531    0.2881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3824    0.3930   -0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5347    1.2604   -1.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2627   -0.7453   -1.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7673   -0.1741    0.5093 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038   -2.6962    1.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4570   -2.6963    1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168    0.6518    2.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324    0.3579    0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7532   -1.4272    2.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9270   -1.9010    0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8721    0.5927    1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0731    0.6485    1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7013   -0.8737    1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3133   -0.3199   -1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0023    1.1385   -0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9692    1.7027   -1.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229    2.9622    0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9051    1.8559   -0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2820    0.5854   -1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1022    1.9505   -1.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3821   -1.3661   -1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1801   -1.3782   -1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3265   -0.2803   -2.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0319    0.5291    1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
M  END
Download

3D SDF for HMDB0033640 (7-Methyl-3-methylene-1,6,7-octanetriol)


  Mrv0541 05061307152D          

 13 12  0  0  0  0            999 V2000
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  1  2  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033640

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(O)C(O)CCC(=C)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O3/c1-8(6-7-11)4-5-9(12)10(2,3)13/h9,11-13H,1,4-7H2,2-3H3

> <INCHI_KEY>
FYRNCGDEPAEUMD-UHFFFAOYSA-N

> <FORMULA>
C10H20O3

> <MOLECULAR_WEIGHT>
188.264

> <EXACT_MASS>
188.141244506

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.624315599425547

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-methyl-3-methylideneoctane-1,6,7-triol

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
0.2639706956666662

> <ALOGPS_LOGS>
-0.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.321397186009388

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.84245141541954

> <JCHEM_PKA_STRONGEST_BASIC>
-1.90831109498344

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
52.61119999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-methyl-3-methylideneoctane-1,6,7-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0033640 (7-Methyl-3-methylene-1,6,7-octanetriol)

HMDB0033640
     RDKit          3D
7-Methyl-3-methylene-1,6,7-octanetriol
 33 32  0  0  0  0  0  0  0  0999 V2000
    1.3896   -2.1592    1.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4016   -0.8752    1.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7183   -0.1433    1.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8584   -1.0662    1.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0325   -0.2906    1.5395 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1289   -0.1557    1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1164    0.4577   -0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1368    1.2095   -0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092    2.2531    0.2881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3824    0.3930   -0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5347    1.2604   -1.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2627   -0.7453   -1.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7673   -0.1741    0.5093 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038   -2.6962    1.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4570   -2.6963    1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168    0.6518    2.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324    0.3579    0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7532   -1.4272    2.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9270   -1.9010    0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8721    0.5927    1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0731    0.6485    1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7013   -0.8737    1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3133   -0.3199   -1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0023    1.1385   -0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9692    1.7027   -1.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229    2.9622    0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9051    1.8559   -0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2820    0.5854   -1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1022    1.9505   -1.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3821   -1.3661   -1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1801   -1.3782   -1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3265   -0.2803   -2.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0319    0.5291    1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
M  END
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PDB for HMDB0033640 (7-Methyl-3-methylene-1,6,7-octanetriol)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.565  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.001   0.770   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -6.105   1.334   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2   10                                                            
CONECT    3   10                                                            
CONECT    4    5    8                                                       
CONECT    5    4    9                                                       
CONECT    6    7    8                                                       
CONECT    7    6   11                                                       
CONECT    8    1    4    6                                                  
CONECT    9    5   10   12                                                  
CONECT   10    2    3    9   13                                             
CONECT   11    7                                                            
CONECT   12    9                                                            
CONECT   13   10                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0033640 (7-Methyl-3-methylene-1,6,7-octanetriol)

COMPND    HMDB0033640
HETATM    1  C1  UNL     1       1.390  -2.159   1.610  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.402  -0.875   1.340  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.718  -0.143   1.303  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.858  -1.066   1.598  1.00  0.00           C  
HETATM    5  O1  UNL     1       5.032  -0.291   1.540  1.00  0.00           O  
HETATM    6  C5  UNL     1       0.129  -0.156   1.075  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.116   0.458  -0.301  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.137   1.209  -0.632  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.309   2.253   0.288  1.00  0.00           O  
HETATM   10  C8  UNL     1      -2.382   0.393  -0.681  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.535   1.260  -1.205  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.263  -0.745  -1.705  1.00  0.00           C  
HETATM   13  O3  UNL     1      -2.767  -0.174   0.509  1.00  0.00           O  
HETATM   14  H1  UNL     1       2.304  -2.696   1.805  1.00  0.00           H  
HETATM   15  H2  UNL     1       0.457  -2.696   1.641  1.00  0.00           H  
HETATM   16  H3  UNL     1       2.717   0.652   2.067  1.00  0.00           H  
HETATM   17  H4  UNL     1       2.832   0.358   0.317  1.00  0.00           H  
HETATM   18  H5  UNL     1       3.753  -1.427   2.634  1.00  0.00           H  
HETATM   19  H6  UNL     1       3.927  -1.901   0.863  1.00  0.00           H  
HETATM   20  H7  UNL     1       4.872   0.593   1.122  1.00  0.00           H  
HETATM   21  H8  UNL     1       0.073   0.648   1.863  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.701  -0.874   1.217  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.313  -0.320  -1.083  1.00  0.00           H  
HETATM   24  H11 UNL     1       1.002   1.138  -0.365  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.969   1.703  -1.632  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.623   2.962   0.172  1.00  0.00           H  
HETATM   27  H14 UNL     1      -3.905   1.856  -0.344  1.00  0.00           H  
HETATM   28  H15 UNL     1      -4.282   0.585  -1.621  1.00  0.00           H  
HETATM   29  H16 UNL     1      -3.102   1.950  -1.941  1.00  0.00           H  
HETATM   30  H17 UNL     1      -1.382  -1.366  -1.527  1.00  0.00           H  
HETATM   31  H18 UNL     1      -3.180  -1.378  -1.530  1.00  0.00           H  
HETATM   32  H19 UNL     1      -2.326  -0.280  -2.692  1.00  0.00           H  
HETATM   33  H20 UNL     1      -3.032   0.529   1.171  1.00  0.00           H  
CONECT    1    2    2   14   15
CONECT    2    3    6
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5   20
CONECT    6    7   21   22
CONECT    7    8   23   24
CONECT    8    9   10   25
CONECT    9   26
CONECT   10   11   12   13
CONECT   11   27   28   29
CONECT   12   30   31   32
CONECT   13   33
END
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SMILES for HMDB0033640 (7-Methyl-3-methylene-1,6,7-octanetriol)

CC(C)(O)C(O)CCC(=C)CCO
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INCHI for HMDB0033640 (7-Methyl-3-methylene-1,6,7-octanetriol)

InChI=1S/C10H20O3/c1-8(6-7-11)4-5-9(12)10(2,3)13/h9,11-13H,1,4-7H2,2-3H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H20O3
Average Molecular Weight188.264
Monoisotopic Molecular Weight188.141244506
IUPAC Name7-methyl-3-methylideneoctane-1,6,7-triol
Traditional Name7-methyl-3-methylideneoctane-1,6,7-triol
CAS Registry Number240495-78-7
SMILES
CC(C)(O)C(O)CCC(=C)CCO
InChI Identifier
InChI=1S/C10H20O3/c1-8(6-7-11)4-5-9(12)10(2,3)13/h9,11-13H,1,4-7H2,2-3H3
InChI KeyFYRNCGDEPAEUMD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • Tertiary alcohol
  • Secondary alcohol
  • Polyol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility7023 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility19.1 g/LALOGPS
logP0.26ALOGPS
logP0.26ChemAxon
logS-0.99ALOGPS
pKa (Strongest Acidic)13.84ChemAxon
pKa (Strongest Basic)-1.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area60.69 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity52.61 m³·mol⁻¹ChemAxon
Polarizability21.62 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+143.93131661259
DarkChem[M-H]-140.31531661259
DeepCCS[M+H]+141.3330932474
DeepCCS[M-H]-138.59130932474
DeepCCS[M-2H]-174.52330932474
DeepCCS[M+Na]+149.83130932474
AllCCS[M+H]+147.032859911
AllCCS[M+H-H2O]+143.232859911
AllCCS[M+NH4]+150.432859911
AllCCS[M+Na]+151.432859911
AllCCS[M-H]-146.032859911
AllCCS[M+Na-2H]-147.632859911
AllCCS[M+HCOO]-149.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
7-Methyl-3-methylene-1,6,7-octanetriolCC(C)(O)C(O)CCC(=C)CCO2715.4Standard polar33892256
7-Methyl-3-methylene-1,6,7-octanetriolCC(C)(O)C(O)CCC(=C)CCO1483.7Standard non polar33892256
7-Methyl-3-methylene-1,6,7-octanetriolCC(C)(O)C(O)CCC(=C)CCO1532.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
7-Methyl-3-methylene-1,6,7-octanetriol,1TMS,isomer #1C=C(CCO)CCC(O)C(C)(C)O[Si](C)(C)C1569.1Semi standard non polar33892256
7-Methyl-3-methylene-1,6,7-octanetriol,1TMS,isomer #2C=C(CCO)CCC(O[Si](C)(C)C)C(C)(C)O1554.2Semi standard non polar33892256
7-Methyl-3-methylene-1,6,7-octanetriol,1TMS,isomer #3C=C(CCO[Si](C)(C)C)CCC(O)C(C)(C)O1616.7Semi standard non polar33892256
7-Methyl-3-methylene-1,6,7-octanetriol,2TMS,isomer #1C=C(CCO[Si](C)(C)C)CCC(O)C(C)(C)O[Si](C)(C)C1654.6Semi standard non polar33892256
7-Methyl-3-methylene-1,6,7-octanetriol,2TMS,isomer #2C=C(CCO)CCC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C1640.6Semi standard non polar33892256
7-Methyl-3-methylene-1,6,7-octanetriol,2TMS,isomer #3C=C(CCO[Si](C)(C)C)CCC(O[Si](C)(C)C)C(C)(C)O1623.6Semi standard non polar33892256
7-Methyl-3-methylene-1,6,7-octanetriol,3TMS,isomer #1C=C(CCO[Si](C)(C)C)CCC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C1704.3Semi standard non polar33892256
7-Methyl-3-methylene-1,6,7-octanetriol,1TBDMS,isomer #1C=C(CCO)CCC(O)C(C)(C)O[Si](C)(C)C(C)(C)C1824.7Semi standard non polar33892256
7-Methyl-3-methylene-1,6,7-octanetriol,1TBDMS,isomer #2C=C(CCO)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O1787.2Semi standard non polar33892256
7-Methyl-3-methylene-1,6,7-octanetriol,1TBDMS,isomer #3C=C(CCO[Si](C)(C)C(C)(C)C)CCC(O)C(C)(C)O1848.3Semi standard non polar33892256
7-Methyl-3-methylene-1,6,7-octanetriol,2TBDMS,isomer #1C=C(CCO[Si](C)(C)C(C)(C)C)CCC(O)C(C)(C)O[Si](C)(C)C(C)(C)C2097.7Semi standard non polar33892256
7-Methyl-3-methylene-1,6,7-octanetriol,2TBDMS,isomer #2C=C(CCO)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C2090.4Semi standard non polar33892256
7-Methyl-3-methylene-1,6,7-octanetriol,2TBDMS,isomer #3C=C(CCO[Si](C)(C)C(C)(C)C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O2067.0Semi standard non polar33892256
7-Methyl-3-methylene-1,6,7-octanetriol,3TBDMS,isomer #1C=C(CCO[Si](C)(C)C(C)(C)C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C2374.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 7-Methyl-3-methylene-1,6,7-octanetriol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4l-9300000000-5e23aabf43387778465b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-Methyl-3-methylene-1,6,7-octanetriol GC-MS (3 TMS) - 70eV, Positivesplash10-0089-6869000000-ffbdaf4d70d4412f1ad72017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-Methyl-3-methylene-1,6,7-octanetriol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methyl-3-methylene-1,6,7-octanetriol 10V, Positive-QTOFsplash10-0fki-1900000000-09f893f5959db0e4f8a22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methyl-3-methylene-1,6,7-octanetriol 20V, Positive-QTOFsplash10-0fl9-7900000000-87173144ef219674f5b82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methyl-3-methylene-1,6,7-octanetriol 40V, Positive-QTOFsplash10-0uyr-9200000000-29f20725f8a0369adfdb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methyl-3-methylene-1,6,7-octanetriol 10V, Negative-QTOFsplash10-000i-0900000000-62997e934130c6e9eef22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methyl-3-methylene-1,6,7-octanetriol 20V, Negative-QTOFsplash10-00kr-2900000000-9ee3b79162fe1f77b6352016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methyl-3-methylene-1,6,7-octanetriol 40V, Negative-QTOFsplash10-0079-9400000000-67d876a704f8a7f8d37e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methyl-3-methylene-1,6,7-octanetriol 10V, Negative-QTOFsplash10-000i-0900000000-a1acaa18d9af201168b32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methyl-3-methylene-1,6,7-octanetriol 20V, Negative-QTOFsplash10-05r0-5900000000-7d0c5e3f55568d0e035c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methyl-3-methylene-1,6,7-octanetriol 40V, Negative-QTOFsplash10-0a4i-9000000000-6f12eeb7fbaccd1655d72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methyl-3-methylene-1,6,7-octanetriol 10V, Positive-QTOFsplash10-0fe1-5900000000-3ea20d8713d5286f41552021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methyl-3-methylene-1,6,7-octanetriol 20V, Positive-QTOFsplash10-0a4j-9100000000-026d5c48698c101171162021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methyl-3-methylene-1,6,7-octanetriol 40V, Positive-QTOFsplash10-066u-9000000000-4419fe1519fbc8b6b5d32021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011740
KNApSAcK IDNot Available
Chemspider ID8783021
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10607654
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1837281
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.