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Showing metabocard for 6-Methyl-1-heptene (HMDB0094705)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2017-08-01 02:20:08 UTC
Update Date2022-03-07 03:18:01 UTC
HMDB IDHMDB0094705
Secondary Accession Numbers
  • HMDB94705
Metabolite Identification
Common Name6-Methyl-1-heptene
Description6-methyl-1-heptene is classified as a member of the unsaturated aliphatic hydrocarbons. Unsaturated aliphatic hydrocarbons are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds. 6-methyl-1-heptene can be found in feces. ISOOCTENE is a clear colorless liquid with a petroleum-like odor. Less dense than water and insoluble in water. Vapors are lighter than air.
Structure
Data?1563871218
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0094705 (6-Methyl-1-heptene)


  Mrv1533004241520252D          

  8  7  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    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
  2  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
  7  8  2  0  0  0  0
M  END
Download

3D MOL for HMDB0094705 (6-Methyl-1-heptene)

HMDB0094705
     RDKit          3D
6-Methyl-1-heptene
 24 23  0  0  0  0  0  0  0  0999 V2000
    3.6616    0.7722   -0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5363    0.5526    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9034   -0.7762   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5277   -0.6613   -0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105    0.1806    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958    0.2560   -0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5460    1.0944    0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2450   -1.1243   -0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1271    0.0343   -1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.7380   -0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1058    1.3170    0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8946   -1.2351    0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -1.4651   -0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5327   -0.1981   -1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0893   -1.6756   -0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4311   -0.2837    1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1113    1.1828    0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6343    0.7728   -1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    0.6946    1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0851    2.1074    0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5789    1.2360    0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0291   -1.4970   -1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7238   -1.8568    0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3471   -1.1655   -0.3711 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
  5  6  1  0
  6  7  1  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
M  END
Download

3D SDF for HMDB0094705 (6-Methyl-1-heptene)


  Mrv1533004241520252D          

  8  7  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    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
  2  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
  7  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0094705

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C8H16/c1-4-5-6-7-8(2)3/h4,8H,1,5-7H2,2-3H3

> <INCHI_KEY>
DFVOXRAAHOJJBN-UHFFFAOYSA-N

> <FORMULA>
C8H16

> <MOLECULAR_WEIGHT>
112.216

> <EXACT_MASS>
112.125200515

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
15.225555500433908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-methylhept-1-ene

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
3.558737667666666

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
38.6019

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methyl-1-heptene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0094705 (6-Methyl-1-heptene)

HMDB0094705
     RDKit          3D
6-Methyl-1-heptene
 24 23  0  0  0  0  0  0  0  0999 V2000
    3.6616    0.7722   -0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5363    0.5526    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9034   -0.7762   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5277   -0.6613   -0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105    0.1806    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958    0.2560   -0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5460    1.0944    0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2450   -1.1243   -0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1271    0.0343   -1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.7380   -0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1058    1.3170    0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8946   -1.2351    0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -1.4651   -0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5327   -0.1981   -1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0893   -1.6756   -0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4311   -0.2837    1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1113    1.1828    0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6343    0.7728   -1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    0.6946    1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0851    2.1074    0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5789    1.2360    0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0291   -1.4970   -1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7238   -1.8568    0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3471   -1.1655   -0.3711 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
  5  6  1  0
  6  7  1  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
M  END
Download

PDB for HMDB0094705 (6-Methyl-1-heptene)

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   1.127   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0094705 (6-Methyl-1-heptene)

COMPND    HMDB0094705
HETATM    1  C1  UNL     1       3.662   0.772  -0.631  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.536   0.553   0.034  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.903  -0.776  -0.116  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.528  -0.661  -0.693  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.311   0.181   0.244  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.696   0.256  -0.393  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.546   1.094   0.532  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.245  -1.124  -0.602  1.00  0.00           C  
HETATM    9  H1  UNL     1       4.127   0.034  -1.267  1.00  0.00           H  
HETATM   10  H2  UNL     1       4.131   1.738  -0.528  1.00  0.00           H  
HETATM   11  H3  UNL     1       2.106   1.317   0.661  1.00  0.00           H  
HETATM   12  H4  UNL     1       1.895  -1.235   0.901  1.00  0.00           H  
HETATM   13  H5  UNL     1       2.507  -1.465  -0.742  1.00  0.00           H  
HETATM   14  H6  UNL     1       0.533  -0.198  -1.697  1.00  0.00           H  
HETATM   15  H7  UNL     1       0.089  -1.676  -0.836  1.00  0.00           H  
HETATM   16  H8  UNL     1      -0.431  -0.284   1.228  1.00  0.00           H  
HETATM   17  H9  UNL     1       0.111   1.183   0.374  1.00  0.00           H  
HETATM   18  H10 UNL     1      -1.634   0.773  -1.369  1.00  0.00           H  
HETATM   19  H11 UNL     1      -2.501   0.695   1.564  1.00  0.00           H  
HETATM   20  H12 UNL     1      -2.085   2.107   0.560  1.00  0.00           H  
HETATM   21  H13 UNL     1      -3.579   1.236   0.159  1.00  0.00           H  
HETATM   22  H14 UNL     1      -2.029  -1.497  -1.626  1.00  0.00           H  
HETATM   23  H15 UNL     1      -1.724  -1.857   0.083  1.00  0.00           H  
HETATM   24  H16 UNL     1      -3.347  -1.166  -0.371  1.00  0.00           H  
CONECT    1    2    2    9   10
CONECT    2    3   11
CONECT    3    4   12   13
CONECT    4    5   14   15
CONECT    5    6   16   17
CONECT    6    7    8   18
CONECT    7   19   20   21
CONECT    8   22   23   24
END
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SMILES for HMDB0094705 (6-Methyl-1-heptene)

CC(C)CCCC=C
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INCHI for HMDB0094705 (6-Methyl-1-heptene)

InChI=1S/C8H16/c1-4-5-6-7-8(2)3/h4,8H,1,5-7H2,2-3H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC8H16
Average Molecular Weight112.216
Monoisotopic Molecular Weight112.125200515
IUPAC Name6-methylhept-1-ene
Traditional Name6-methyl-1-heptene
CAS Registry NumberNot Available
SMILES
CC(C)CCCC=C
InChI Identifier
InChI=1S/C8H16/c1-4-5-6-7-8(2)3/h4,8H,1,5-7H2,2-3H3
InChI KeyDFVOXRAAHOJJBN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassUnsaturated aliphatic hydrocarbons
Direct ParentUnsaturated aliphatic hydrocarbons
Alternative Parents
Substituents
  • Unsaturated aliphatic hydrocarbon
  • Olefin
  • Alkene
  • Acyclic olefin
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP4.23ALOGPS
logP3.56ChemAxon
logS-4.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity38.6 m³·mol⁻¹ChemAxon
Polarizability15.23 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+125.7331661259
DarkChem[M-H]-122.33231661259
DeepCCS[M+H]+134.5130932474
DeepCCS[M-H]-132.29130932474
DeepCCS[M-2H]-167.95130932474
DeepCCS[M+Na]+142.86830932474
AllCCS[M+H]+127.532859911
AllCCS[M+H-H2O]+123.232859911
AllCCS[M+NH4]+131.532859911
AllCCS[M+Na]+132.732859911
AllCCS[M-H]-131.832859911
AllCCS[M+Na-2H]-135.132859911
AllCCS[M+HCOO]-138.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
6-Methyl-1-hepteneCC(C)CCCC=C821.2Standard polar33892256
6-Methyl-1-hepteneCC(C)CCCC=C755.1Standard non polar33892256
6-Methyl-1-hepteneCC(C)CCCC=C749.1Semi standard non polar33892256
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Bothautism details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothPervasive Developmental Disorder Not Otherwise Specified details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothImmunoglobulin A nephropathy (IgAN) non progressor details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothImmunoglobulin A nephropathy (IgAN) progressor details
Associated Disorders and Diseases
Disease References
Autism
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Pervasive developmental disorder not otherwise specified
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Associated OMIM IDs
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 Compound21122
PDB IDNot Available
ChEBI IDNot Available
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