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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 22:54:51 UTC

Update Date

2021-09-23 22:54:51 UTC

HMDB ID

HMDB0303050

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3,7-Dimethyl-octa-1,7-dien-3,6-diol

Description

3,7-dimethyl-octa-1,7-dien-3,6-diol is a member of the class of compounds known as fatty alcohols. Fatty alcohols are aliphatic alcohols consisting of a chain of a least six carbon atoms. 3,7-dimethyl-octa-1,7-dien-3,6-diol is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 3,7-dimethyl-octa-1,7-dien-3,6-diol can be found in common grape, which makes 3,7-dimethyl-octa-1,7-dien-3,6-diol a potential biomarker for the consumption of this food product. 3,7-dimethyl-octa-1,7-dien-3,6-diol may be a unique S.cerevisiae (yeast) metabolite.

Structure

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

HMDB0303050
     RDKit          3D
3,7-Dimethyl-octa-1,7-dien-3,6-diol
 30 29  0  0  0  0  0  0  0  0999 V2000
    3.0999    1.8628    0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7919    0.9983   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790   -0.1407   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8389   -0.4164    1.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974   -1.3007   -0.8245 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690    0.1526   -0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3681   -1.0753   -0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -0.9202   -0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4701   -2.0892   -0.4984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4831    0.2196   -0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9594    1.2056   -0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6583    0.2766    1.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621    2.7047    0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6686    1.7171    1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2528    1.1838   -1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8739   -0.3029    1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5497   -1.4666    1.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.3192    1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374   -1.8245   -0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841    1.0538   -0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5193    0.3263   -1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3283   -1.2771    0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0581   -1.9522   -0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8312   -0.8209   -1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1052   -2.5422    0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4595    2.0239   -0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8702    1.2352   -2.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990   -0.1240    1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8095    1.3308    1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4663   -0.3574    1.6666 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
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  3
 10 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  4 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
M  END

HMDB0303050
     RDKit          3D
3,7-Dimethyl-octa-1,7-dien-3,6-diol
 30 29  0  0  0  0  0  0  0  0999 V2000
    3.0999    1.8628    0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7919    0.9983   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790   -0.1407   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8389   -0.4164    1.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974   -1.3007   -0.8245 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690    0.1526   -0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3681   -1.0753   -0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -0.9202   -0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4701   -2.0892   -0.4984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4831    0.2196   -0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9594    1.2056   -0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6583    0.2766    1.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621    2.7047    0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6686    1.7171    1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2528    1.1838   -1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8739   -0.3029    1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5497   -1.4666    1.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.3192    1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374   -1.8245   -0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841    1.0538   -0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5193    0.3263   -1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3283   -1.2771    0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0581   -1.9522   -0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8312   -0.8209   -1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1052   -2.5422    0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4595    2.0239   -0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8702    1.2352   -2.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990   -0.1240    1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8095    1.3308    1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4663   -0.3574    1.6666 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
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  3
 10 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  4 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
M  END

HEADER    PROTEIN                                 07-JAN-16   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Diol (3,7-dimethylocta-1,7-dien-3,6-)             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JAN-16         0                                  
HETATM    1  O   UNK     0       1.540  -4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.874  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.207  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.207  -6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.541  -3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.874  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.080   0.000   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.540   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.206   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    2    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   12                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10                                                            
CONECT   12    8                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

COMPND    HMDB0303050
HETATM    1  C1  UNL     1       3.100   1.863   0.566  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.792   0.998  -0.395  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.879  -0.141  -0.143  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.839  -0.416   1.344  1.00  0.00           C  
HETATM    5  O1  UNL     1       2.297  -1.301  -0.825  1.00  0.00           O  
HETATM    6  C5  UNL     1       0.469   0.153  -0.672  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.368  -1.075  -0.359  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.787  -0.920  -0.829  1.00  0.00           C  
HETATM    9  O2  UNL     1      -2.470  -2.089  -0.498  1.00  0.00           O  
HETATM   10  C8  UNL     1      -2.483   0.220  -0.183  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.959   1.206  -0.920  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.658   0.277   1.292  1.00  0.00           C  
HETATM   13  H1  UNL     1       3.762   2.705   0.417  1.00  0.00           H  
HETATM   14  H2  UNL     1       2.669   1.717   1.539  1.00  0.00           H  
HETATM   15  H3  UNL     1       3.253   1.184  -1.371  1.00  0.00           H  
HETATM   16  H4  UNL     1       2.874  -0.303   1.743  1.00  0.00           H  
HETATM   17  H5  UNL     1       1.550  -1.467   1.565  1.00  0.00           H  
HETATM   18  H6  UNL     1       1.213   0.319   1.871  1.00  0.00           H  
HETATM   19  H7  UNL     1       2.937  -1.825  -0.284  1.00  0.00           H  
HETATM   20  H8  UNL     1       0.084   1.054  -0.195  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.519   0.326  -1.766  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.328  -1.277   0.717  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.058  -1.952  -0.887  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.831  -0.821  -1.924  1.00  0.00           H  
HETATM   25  H13 UNL     1      -2.105  -2.542   0.286  1.00  0.00           H  
HETATM   26  H14 UNL     1      -3.460   2.024  -0.454  1.00  0.00           H  
HETATM   27  H15 UNL     1      -2.870   1.235  -2.005  1.00  0.00           H  
HETATM   28  H16 UNL     1      -1.699  -0.124   1.730  1.00  0.00           H  
HETATM   29  H17 UNL     1      -2.810   1.331   1.600  1.00  0.00           H  
HETATM   30  H18 UNL     1      -3.466  -0.357   1.667  1.00  0.00           H  
CONECT    1    2    2   13   14
CONECT    2    3   15
CONECT    3    4    5    6
CONECT    4   16   17   18
CONECT    5   19
CONECT    6    7   20   21
CONECT    7    8   22   23
CONECT    8    9   10   24
CONECT    9   25
CONECT   10   11   11   12
CONECT   11   26   27
CONECT   12   28   29   30
END

HMDB0303050
     RDKit          3D
3,7-Dimethyl-octa-1,7-dien-3,6-diol
 30 29  0  0  0  0  0  0  0  0999 V2000
    3.0999    1.8628    0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7919    0.9983   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790   -0.1407   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8389   -0.4164    1.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974   -1.3007   -0.8245 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690    0.1526   -0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3681   -1.0753   -0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -0.9202   -0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4701   -2.0892   -0.4984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4831    0.2196   -0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9594    1.2056   -0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6583    0.2766    1.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621    2.7047    0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6686    1.7171    1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2528    1.1838   -1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8739   -0.3029    1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5497   -1.4666    1.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.3192    1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374   -1.8245   -0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841    1.0538   -0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5193    0.3263   -1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3283   -1.2771    0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0581   -1.9522   -0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8312   -0.8209   -1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1052   -2.5422    0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4595    2.0239   -0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8702    1.2352   -2.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990   -0.1240    1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8095    1.3308    1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4663   -0.3574    1.6666 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
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  3
 10 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  4 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₁₈O₂

Average Molecular Weight

170.252

Monoisotopic Molecular Weight

170.13067982

IUPAC Name

2,6-dimethylocta-1,7-diene-3,6-diol

Traditional Name

2,6-dimethylocta-1,7-diene-3,6-diol

CAS Registry Number

Not Available

SMILES

CC(=C)C(O)CCC(C)(O)C=C

InChI Identifier

InChI=1S/C10H18O2/c1-5-10(4,12)7-6-9(11)8(2)3/h5,9,11-12H,1-2,6-7H2,3-4H3

InChI Key

HZHJGFRDKJPQPV-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Tertiary alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Common grape (FooDB: FOOD00204)

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	1.28	ALOGPS
logP	1.47	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	14.37	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	50.65 m³·mol⁻¹	ChemAxon
Polarizability	19.83 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
AllCCS	[M+H]+	142.681	32859911
AllCCS	[M+H-H2O]+	138.76	32859911
AllCCS	[M+Na]+	147.384	32859911
AllCCS	[M+NH4]+	146.332	32859911
AllCCS	[M-H]-	140.74	32859911
AllCCS	[M+Na-2H]-	142.516	32859911
AllCCS	[M+HCOO]-	144.543	32859911
DeepCCS	[M+H]+	138.959	30932474
DeepCCS	[M-H]-	136.034	30932474
DeepCCS	[M-2H]-	172.773	30932474
DeepCCS	[M+Na]+	148.311	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3,7-Dimethyl-octa-1,7-dien-3,6-diol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9100000000-f34c40ce162105da199e	2016-09-22	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 - 3,7-Dimethyl-octa-1,7-dien-3,6-diol 10V, Positive-QTOF	splash10-0uk9-1900000000-34198ee1849f3ec9c778	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dimethyl-octa-1,7-dien-3,6-diol 20V, Positive-QTOF	splash10-0fe0-9700000000-4d49d6c7e15c5c3d4014	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dimethyl-octa-1,7-dien-3,6-diol 40V, Positive-QTOF	splash10-01c0-9100000000-92c2d87e433a83ad0ca2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dimethyl-octa-1,7-dien-3,6-diol 10V, Negative-QTOF	splash10-014i-0900000000-c8bbc46915a48c12f4ed	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dimethyl-octa-1,7-dien-3,6-diol 20V, Negative-QTOF	splash10-0gb9-2900000000-5352612fb4b8d2998f41	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dimethyl-octa-1,7-dien-3,6-diol 40V, Negative-QTOF	splash10-014i-9200000000-47427db0c795d115e7b1	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dimethyl-octa-1,7-dien-3,6-diol 10V, Positive-QTOF	splash10-00lr-9300000000-0b0c485f9590486837c6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dimethyl-octa-1,7-dien-3,6-diol 20V, Positive-QTOF	splash10-0059-9000000000-107e254a37ededa6e343	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dimethyl-octa-1,7-dien-3,6-diol 40V, Positive-QTOF	splash10-05ru-9100000000-4b07e631947cfd7dd62e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dimethyl-octa-1,7-dien-3,6-diol 10V, Negative-QTOF	splash10-014i-0900000000-5e301c811164cb711fbc	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dimethyl-octa-1,7-dien-3,6-diol 20V, Negative-QTOF	splash10-0uxr-9700000000-beee7bfc09d19f1a10b4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dimethyl-octa-1,7-dien-3,6-diol 40V, Negative-QTOF	splash10-0gir-9000000000-b45f1687fe0e217e969f	2021-10-21	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB004694

KNApSAcK ID

Not Available

Chemspider ID

477667

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

548927

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

Not Available

Showing metabocard for 3,7-Dimethyl-octa-1,7-dien-3,6-diol (HMDB0303050)

MOL for HMDB0303050 (3,7-Dimethyl-octa-1,7-dien-3,6-diol)

3D MOL for HMDB0303050 (3,7-Dimethyl-octa-1,7-dien-3,6-diol)

3D SDF for HMDB0303050 (3,7-Dimethyl-octa-1,7-dien-3,6-diol)

3D-SDF for HMDB0303050 (3,7-Dimethyl-octa-1,7-dien-3,6-diol)

PDB for HMDB0303050 (3,7-Dimethyl-octa-1,7-dien-3,6-diol)

3D PDB for HMDB0303050 (3,7-Dimethyl-octa-1,7-dien-3,6-diol)

SMILES for HMDB0303050 (3,7-Dimethyl-octa-1,7-dien-3,6-diol)

INCHI for HMDB0303050 (3,7-Dimethyl-octa-1,7-dien-3,6-diol)

Structure for HMDB0303050 (3,7-Dimethyl-octa-1,7-dien-3,6-diol)

3D Structure for HMDB0303050 (3,7-Dimethyl-octa-1,7-dien-3,6-diol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra

NMR Spectra