Showing metabocard for 2,6-Dimethyl-1,7-octadien-3,6-diol (MMDBc0033569)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:53:59 UTC
Update Date2022-08-31 22:36:48 UTC
Metabolite IDMMDBc0033569
Metabolite Identification
Common Name2,6-Dimethyl-1,7-octadien-3,6-diol
Description2,6-Dimethyl-1,7-octadien-3,6-diol 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. Based on a literature review very few articles have been published on 2,6-Dimethyl-1,7-octadien-3,6-diol.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x0000560bdef20b08>

Diol (3,7-dimethylocta-1,7-dien-3,6-)
  Mrv1572001071617062D          

 12 11  0  0  0  0            999 V2000
    0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  2  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
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x0000560bdef20b08>

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
Download

3D SDF for #<Metabolite:0x0000560bdef20b08>

Diol (3,7-dimethylocta-1,7-dien-3,6-)
  Mrv1572001071617062D          

 12 11  0  0  0  0            999 V2000
    0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  2  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
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033569

> <DATABASE_NAME>
MIME

> <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

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.252

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
19.828728298215797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-dimethylocta-1,7-diene-3,6-diol

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
1.474615056

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.978055276562273

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.367163949089438

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9285638879007285

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
50.64959999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dimethylocta-1,7-diene-3,6-diol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x0000560bdef20b08>

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
Download

PDB for #<Metabolite:0x0000560bdef20b08>

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
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3D PDB for #<Metabolite:0x0000560bdef20b08>

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
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SMILES for #<Metabolite:0x0000560bdef20b08>

CC(=C)C(O)CCC(C)(O)C=C
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INCHI for #<Metabolite:0x0000560bdef20b08>

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
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SynonymsNot Available
Molecular FormulaC10H18O2
Average Mass170.252
Monoisotopic Mass170.13067982
IUPAC Name2,6-dimethylocta-1,7-diene-3,6-diol
Traditional Name2,6-dimethylocta-1,7-diene-3,6-diol
CAS Registry Number51276-33-6
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 KeyHZHJGFRDKJPQPV-UHFFFAOYSA-N