Hmdb loader

Showing metabocard for 3,5-dimethyloctane (HMDB0062604)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 04:38:38 UTC
Update Date2022-03-07 03:17:57 UTC
HMDB IDHMDB0062604
Secondary Accession Numbers
  • HMDB62604
Metabolite Identification
Common Name3,5-dimethyloctane
Description3,5-dimethyloctane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. 3,5-dimethyloctane is possibly neutral.
Structure
Data?1563866335
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062604 (3,5-dimethyloctane)

  Mrv0541 01301517002D          

 10  9  0  0  0  0            999 V2000
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  9  3  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0062604 (3,5-dimethyloctane)

HMDB0062604
     RDKit          3D
3,5-dimethyloctane
 32 31  0  0  0  0  0  0  0  0999 V2000
    3.0848    0.2457   -1.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2396   -0.6361   -0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9853   -1.3263   -0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8537   -0.4173    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197    0.5068    1.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3831   -1.2551    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5776   -0.4234    0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7368   -1.3796    0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9992    0.4833   -0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2003    1.3172   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2116    0.8974   -1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0819   -0.3395   -2.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0256    0.8692   -1.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7055   -0.0805    0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9748   -1.4254   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6814   -2.0460   -1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2260   -1.9412    0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6086    0.2095   -0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032    1.5383    1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742    0.6180    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5916    0.1279    2.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6450   -1.8137   -0.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709   -2.0197    1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325    0.1786    1.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6505   -0.8428    1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4736   -2.1907    1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0336   -1.8896    0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2444   -0.1412   -1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1691    1.2007   -0.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1590    0.7724   -0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2341    2.2689   -0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1580    1.6219    1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
M  END
Download

3D SDF for HMDB0062604 (3,5-dimethyloctane)

  Mrv0541 01301517002D          

 10  9  0  0  0  0            999 V2000
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  9  3  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062604

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(C)CC(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C10H22/c1-5-7-10(4)8-9(3)6-2/h9-10H,5-8H2,1-4H3

> <INCHI_KEY>
VRHRGVJOUHJULC-UHFFFAOYSA-N

> <FORMULA>
C10H22

> <MOLECULAR_WEIGHT>
142.286

> <EXACT_MASS>
142.172150708

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
19.797100825978838

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-dimethyloctane

> <ALOGPS_LOGP>
5.74

> <JCHEM_LOGP>
4.594313415333333

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
47.7074

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.85e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octane, 3,5-dimethyl-

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0062604 (3,5-dimethyloctane)

HMDB0062604
     RDKit          3D
3,5-dimethyloctane
 32 31  0  0  0  0  0  0  0  0999 V2000
    3.0848    0.2457   -1.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2396   -0.6361   -0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9853   -1.3263   -0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8537   -0.4173    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197    0.5068    1.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3831   -1.2551    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5776   -0.4234    0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7368   -1.3796    0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9992    0.4833   -0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2003    1.3172   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2116    0.8974   -1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0819   -0.3395   -2.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0256    0.8692   -1.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7055   -0.0805    0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9748   -1.4254   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6814   -2.0460   -1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2260   -1.9412    0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6086    0.2095   -0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032    1.5383    1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742    0.6180    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5916    0.1279    2.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6450   -1.8137   -0.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709   -2.0197    1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325    0.1786    1.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6505   -0.8428    1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4736   -2.1907    1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0336   -1.8896    0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2444   -0.1412   -1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1691    1.2007   -0.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1590    0.7724   -0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2341    2.2689   -0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1580    1.6219    1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
M  END
Download

PDB for HMDB0062604 (3,5-dimethyloctane)

HEADER    PROTEIN                                 30-JAN-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JAN-15         0                                  
HETATM    1  C   UNK     0      -3.437  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.898  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.231   0.976   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.564   0.976   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.565  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.897  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    9                                                            
CONECT    4   10                                                            
CONECT    5    1    7                                                       
CONECT    6    2    9                                                       
CONECT    7    5   10                                                       
CONECT    8    9   10                                                       
CONECT    9    3    6    8                                                  
CONECT   10    4    7    8                                                  
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
Download

3D PDB for HMDB0062604 (3,5-dimethyloctane)

COMPND    HMDB0062604
HETATM    1  C1  UNL     1       3.085   0.246  -1.866  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.240  -0.636  -0.661  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.985  -1.326  -0.246  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.854  -0.417   0.117  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.120   0.507   1.240  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.383  -1.255   0.369  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.578  -0.423   0.741  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.737  -1.380   0.965  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.999   0.483  -0.413  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.200   1.317  -0.033  1.00  0.00           C  
HETATM   11  H1  UNL     1       2.212   0.897  -1.849  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.082  -0.340  -2.809  1.00  0.00           H  
HETATM   13  H3  UNL     1       4.026   0.869  -1.922  1.00  0.00           H  
HETATM   14  H4  UNL     1       3.706  -0.081   0.192  1.00  0.00           H  
HETATM   15  H5  UNL     1       3.975  -1.425  -0.929  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.681  -2.046  -1.033  1.00  0.00           H  
HETATM   17  H7  UNL     1       2.226  -1.941   0.650  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.609   0.210  -0.791  1.00  0.00           H  
HETATM   19  H9  UNL     1       0.703   1.538   1.093  1.00  0.00           H  
HETATM   20  H10 UNL     1       2.174   0.618   1.525  1.00  0.00           H  
HETATM   21  H11 UNL     1       0.592   0.128   2.164  1.00  0.00           H  
HETATM   22  H12 UNL     1      -0.645  -1.814  -0.569  1.00  0.00           H  
HETATM   23  H13 UNL     1      -0.171  -2.020   1.127  1.00  0.00           H  
HETATM   24  H14 UNL     1      -1.433   0.179   1.642  1.00  0.00           H  
HETATM   25  H15 UNL     1      -3.651  -0.843   1.329  1.00  0.00           H  
HETATM   26  H16 UNL     1      -2.474  -2.191   1.686  1.00  0.00           H  
HETATM   27  H17 UNL     1      -3.034  -1.890   0.024  1.00  0.00           H  
HETATM   28  H18 UNL     1      -2.244  -0.141  -1.295  1.00  0.00           H  
HETATM   29  H19 UNL     1      -1.169   1.201  -0.655  1.00  0.00           H  
HETATM   30  H20 UNL     1      -4.159   0.772  -0.250  1.00  0.00           H  
HETATM   31  H21 UNL     1      -3.234   2.269  -0.598  1.00  0.00           H  
HETATM   32  H22 UNL     1      -3.158   1.622   1.052  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5    6   18
CONECT    5   19   20   21
CONECT    6    7   22   23
CONECT    7    8    9   24
CONECT    8   25   26   27
CONECT    9   10   28   29
CONECT   10   30   31   32
END
Download

SMILES for HMDB0062604 (3,5-dimethyloctane)

CCCC(C)CC(C)CC
Download

INCHI for HMDB0062604 (3,5-dimethyloctane)

InChI=1S/C10H22/c1-5-7-10(4)8-9(3)6-2/h9-10H,5-8H2,1-4H3
Download
View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H22
Average Molecular Weight142.286
Monoisotopic Molecular Weight142.172150708
IUPAC Name3,5-dimethyloctane
Traditional Nameoctane, 3,5-dimethyl-
CAS Registry Number15869-93-9
SMILES
CCCC(C)CC(C)CC
InChI Identifier
InChI=1S/C10H22/c1-5-7-10(4)8-9(3)6-2/h9-10H,5-8H2,1-4H3
InChI KeyVRHRGVJOUHJULC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassAlkanes
Direct ParentBranched alkanes
Alternative ParentsNot Available
Substituents
  • Branched alkane
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.00098 g/lALOGPS
LogP5.74ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP5.74ALOGPS
logP4.59ChemAxon
logS-5.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity47.71 m³·mol⁻¹ChemAxon
Polarizability19.8 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139989
PDB IDNot Available
ChEBI ID84237
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available