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Showing metabocard for 3-Methyl-1-heptene (HMDB0061908)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:57:06 UTC
Update Date2022-03-07 03:17:49 UTC
HMDB IDHMDB0061908
Secondary Accession Numbers
  • HMDB61908
Metabolite Identification
Common Name3-Methyl-1-heptene
Description3-Methyl-1-heptene 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. Thus, 3-methyl-1-heptene is considered to be a hydrocarbon lipid molecule. 3-Methyl-1-heptene is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Data?1563866245
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061908 (3-Methyl-1-heptene)


  Mrv0541 10081412352D          

  8  7  0  0  0  0            999 V2000
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0061908 (3-Methyl-1-heptene)

HMDB0061908
     RDKit          3D
3-Methyl-1-heptene
 24 23  0  0  0  0  0  0  0  0999 V2000
   -2.6051    1.5870   -0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5490    0.7912   -0.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896   -0.4471   -0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6448   -0.6267    0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1559   -0.4003    0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0811   -0.2542   -0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3300   -0.2091    0.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5769   -0.0648   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4189    1.3959   -0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6847    2.4807   -1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7747    1.0537   -1.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3273   -1.3165   -0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7245    0.2063    1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5082   -0.6389   -0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5789   -1.6007    1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790    0.4899    1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220   -1.3137    1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0280    0.5716   -0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1638   -1.1930   -0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2325    0.6606    1.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4112   -1.1167    1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5052   -0.5264   -1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4618   -0.5450    0.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8718    1.0162   -0.2592 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 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 HMDB0061908 (3-Methyl-1-heptene)


  Mrv0541 10081412352D          

  8  7  0  0  0  0            999 V2000
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061908

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC(C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C8H16/c1-4-6-7-8(3)5-2/h5,8H,2,4,6-7H2,1,3H3

> <INCHI_KEY>
QDMFTFWKTYXBIW-UHFFFAOYSA-N

> <FORMULA>
C8H16

> <MOLECULAR_WEIGHT>
112.2126

> <EXACT_MASS>
112.125200512

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
15.252902774374727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylhept-1-ene

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
3.558737667666666

> <ALOGPS_LOGS>
-4.20

> <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>
7.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-heptene, 3-methyl-

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0061908 (3-Methyl-1-heptene)

HMDB0061908
     RDKit          3D
3-Methyl-1-heptene
 24 23  0  0  0  0  0  0  0  0999 V2000
   -2.6051    1.5870   -0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5490    0.7912   -0.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896   -0.4471   -0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6448   -0.6267    0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1559   -0.4003    0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0811   -0.2542   -0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3300   -0.2091    0.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5769   -0.0648   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4189    1.3959   -0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6847    2.4807   -1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7747    1.0537   -1.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3273   -1.3165   -0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7245    0.2063    1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5082   -0.6389   -0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5789   -1.6007    1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790    0.4899    1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220   -1.3137    1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0280    0.5716   -0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1638   -1.1930   -0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2325    0.6606    1.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4112   -1.1167    1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5052   -0.5264   -1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4618   -0.5450    0.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8718    1.0162   -0.2592 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 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
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PDB for HMDB0061908 (3-Methyl-1-heptene)

HEADER    PROTEIN                                 08-OCT-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-14         0                                  
HETATM    1  C   UNK     0       2.516  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.518  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.851   0.976   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.185  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.517  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.851  -0.564   0.000  0.00  0.00           C+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    8                                                            
CONECT    4    1    6                                                       
CONECT    5    2    8                                                       
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    3    5    7                                                  
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0061908 (3-Methyl-1-heptene)

COMPND    HMDB0061908
HETATM    1  C1  UNL     1      -2.605   1.587  -0.859  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.549   0.791  -0.978  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.390  -0.447  -0.172  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.645  -0.627   0.635  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.156  -0.400   0.667  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.081  -0.254  -0.186  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.330  -0.209   0.674  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.577  -0.065  -0.130  1.00  0.00           C  
HETATM    9  H1  UNL     1      -3.419   1.396  -0.175  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.685   2.481  -1.465  1.00  0.00           H  
HETATM   11  H3  UNL     1      -0.775   1.054  -1.690  1.00  0.00           H  
HETATM   12  H4  UNL     1      -1.327  -1.317  -0.861  1.00  0.00           H  
HETATM   13  H5  UNL     1      -2.725   0.206   1.354  1.00  0.00           H  
HETATM   14  H6  UNL     1      -3.508  -0.639  -0.063  1.00  0.00           H  
HETATM   15  H7  UNL     1      -2.579  -1.601   1.199  1.00  0.00           H  
HETATM   16  H8  UNL     1      -0.179   0.490   1.357  1.00  0.00           H  
HETATM   17  H9  UNL     1      -0.122  -1.314   1.296  1.00  0.00           H  
HETATM   18  H10 UNL     1       1.028   0.572  -0.893  1.00  0.00           H  
HETATM   19  H11 UNL     1       1.164  -1.193  -0.794  1.00  0.00           H  
HETATM   20  H12 UNL     1       2.233   0.661   1.345  1.00  0.00           H  
HETATM   21  H13 UNL     1       2.411  -1.117   1.297  1.00  0.00           H  
HETATM   22  H14 UNL     1       3.505  -0.526  -1.141  1.00  0.00           H  
HETATM   23  H15 UNL     1       4.462  -0.545   0.351  1.00  0.00           H  
HETATM   24  H16 UNL     1       3.872   1.016  -0.259  1.00  0.00           H  
CONECT    1    2    2    9   10
CONECT    2    3   11
CONECT    3    4    5   12
CONECT    4   13   14   15
CONECT    5    6   16   17
CONECT    6    7   18   19
CONECT    7    8   20   21
CONECT    8   22   23   24
END
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SMILES for HMDB0061908 (3-Methyl-1-heptene)

CCCCC(C)C=C
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INCHI for HMDB0061908 (3-Methyl-1-heptene)

InChI=1S/C8H16/c1-4-6-7-8(3)5-2/h5,8H,2,4,6-7H2,1,3H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC8H16
Average Molecular Weight112.2126
Monoisotopic Molecular Weight112.125200512
IUPAC Name3-methylhept-1-ene
Traditional Name1-heptene, 3-methyl-
CAS Registry NumberNot Available
SMILES
CCCCC(C)C=C
InChI Identifier
InChI=1S/C8H16/c1-4-6-7-8(3)5-2/h5,8H,2,4,6-7H2,1,3H3
InChI KeyQDMFTFWKTYXBIW-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 Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
Water Solubility0.0071 g/LALOGPS
logP4.28ALOGPS
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
Polarizability15.25 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]+125.21931661259
DarkChem[M-H]-121.30231661259
DeepCCS[M+H]+133.66530932474
DeepCCS[M-H]-130.97930932474
DeepCCS[M-2H]-167.34930932474
DeepCCS[M+Na]+142.07230932474
AllCCS[M+H]+128.932859911
AllCCS[M+H-H2O]+124.532859911
AllCCS[M+NH4]+132.932859911
AllCCS[M+Na]+134.132859911
AllCCS[M-H]-133.832859911
AllCCS[M+Na-2H]-137.132859911
AllCCS[M+HCOO]-140.832859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.5.99 minutes32390414
Predicted by Siyang on May 30, 202218.9598 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.56 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2202.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid719.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid277.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid503.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid382.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid793.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid848.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)302.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1578.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid557.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1603.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid568.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid488.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate700.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA606.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water30.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Methyl-1-hepteneCCCCC(C)C=C809.2Standard polar33892256
3-Methyl-1-hepteneCCCCC(C)C=C750.5Standard non polar33892256
3-Methyl-1-hepteneCCCCC(C)C=C744.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methyl-1-heptene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6r-9000000000-3f5803c70236e8f89b9c2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methyl-1-heptene 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 - 3-Methyl-1-heptene 10V, Positive-QTOFsplash10-03di-2900000000-73c1fae5d883832b24d32017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-1-heptene 20V, Positive-QTOFsplash10-03di-9700000000-51369205f6473697abd52017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-1-heptene 40V, Positive-QTOFsplash10-052f-9000000000-194bcc65c90ca8ffae0e2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-1-heptene 10V, Negative-QTOFsplash10-03di-0900000000-3a2d5be6b615602b999d2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-1-heptene 20V, Negative-QTOFsplash10-03di-0900000000-9a97054928f19242f84c2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-1-heptene 40V, Negative-QTOFsplash10-0295-9200000000-81e38e44e3a0429beae52017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-1-heptene 10V, Negative-QTOFsplash10-03di-0900000000-11928ed622f3341a1add2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-1-heptene 20V, Negative-QTOFsplash10-03di-1900000000-faad4085498179914d852021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-1-heptene 40V, Negative-QTOFsplash10-0ldi-9200000000-32137c01284fac4fcf932021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-1-heptene 10V, Positive-QTOFsplash10-0a4l-9000000000-0760cf4700a6d90a49232021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-1-heptene 20V, Positive-QTOFsplash10-0a4l-9000000000-f9e0403bac2dfcb5b7092021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-1-heptene 40V, Positive-QTOFsplash10-052f-9000000000-f1eab7aadfab27e2e61c2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
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 Compound20946
PDB IDNot Available
ChEBI ID88860
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 References
  1. Mason SA, Arey J, Atkinson R: Rate constants for the gas-phase reactions of NO3 radicals and O3 with C6-C14 1-alkenes and 2-methyl-1-alkenes at 296 +/- 2 K. J Phys Chem A. 2009 May 14;113(19):5649-56. doi: 10.1021/jp9014614. [PubMed:19385593 ]
  2. Nishino N, Arey J, Atkinson R: Rate constants for the gas-phase reactions of OH radicals with a series of C6-C14 alkenes at 299 +/- 2 K. J Phys Chem A. 2009 Feb 5;113(5):852-7. doi: 10.1021/jp809305w. [PubMed:19127989 ]
  3. Yan FL, Wang AX, Jia ZJ: Three new polymeric isopropenyl benzofurans from Ligularia stenocephala. Pharmazie. 2005 Feb;60(2):155-9. [PubMed:15739908 ]
  4. Giang PM, Son PT, Matsunami K, Otsuka H: New diarylheptanoids from Alpinia pinnanensis. Chem Pharm Bull (Tokyo). 2005 Oct;53(10):1335-7. [PubMed:16204997 ]
  5. Vasylyev MV, Maayan G, Hovav Y, Haimov A, Neumann R: Palladium nanoparticles stabilized by alkylated polyethyleneimine as aqueous biphasic catalysts for the chemoselective stereocontrolled hydrogenation of alkenes. Org Lett. 2006 Nov 23;8(24):5445-8. [PubMed:17107043 ]
  6. Maurizio Foglio, Antonino Suarato, Paolo Masi, Giovanni Franceschi, Giorgio Palamidessi, Luigi Bernardi, U.S. Patent US4077970, issued December, 1975. [Link]
  7. Roger C. Williamson, James J. Harrison, 'Isomerization of vinylidene olefins.' U.S. Patent US4697040, issued May, 1986. [Link]