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Showing metabocard for (trans)-3-methyloctanoic acid-gamma-lactone (HMDB0303881)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 05:21:18 UTC
Update Date2021-09-24 05:21:18 UTC
HMDB IDHMDB0303881
Secondary Accession NumbersNone
Metabolite Identification
Common Name(trans)-3-methyloctanoic acid-gamma-lactone
Description(4S,5R)-5-butyl-4-methyloxolan-2-one belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. Based on a literature review very few articles have been published on (4S,5R)-5-butyl-4-methyloxolan-2-one.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303881 ((trans)-3-methyloctanoic acid-gamma-lactone)


  Mrv1652307301920012D          

 11 11  0  0  0  0            999 V2000
   -2.0120    2.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405    1.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  2  1  1  0  0  0
  7  6  1  0  0  0  0
  8  5  1  6  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303881 ((trans)-3-methyloctanoic acid-gamma-lactone)

HMDB0303881
     RDKit          3D
(trans)-3-methyloctanoic acid-gamma-lactone
 27 27  0  0  0  0  0  0  0  0999 V2000
    4.0764   -0.3009   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8564    0.2733    0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6360   -0.2992   -0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4141    0.2844    0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8666   -0.2195   -0.3456 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0242   -1.6033   -0.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3860   -1.8644   -0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9737   -2.8861   -0.8172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1047   -0.6818    0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0026    0.2850    0.5505 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2959    1.6937    0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8229   -1.1907   -0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5683    0.4369   -1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7888   -0.6047    0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158   -0.0096    1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446    1.3740    0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6560   -0.0121   -1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5896   -1.3947   -0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4276    1.3920    0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4451    0.1179    1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0325    0.1948   -1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8804   -0.2929   -0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5800   -1.0893    1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7131    0.1695    1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2583    2.3363    1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392    2.0967   -0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2841    1.7948   -0.3457 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
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  6
  9 22  1  0
  9 23  1  0
 10 24  1  1
 11 25  1  0
 11 26  1  0
 11 27  1  0
M  END
Download

3D SDF for HMDB0303881 ((trans)-3-methyloctanoic acid-gamma-lactone)


  Mrv1652307301920012D          

 11 11  0  0  0  0            999 V2000
   -2.0120    2.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405    1.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  2  1  1  0  0  0
  7  6  1  0  0  0  0
  8  5  1  6  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303881

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC[C@H]1OC(=O)C[C@@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O2/c1-3-4-5-8-7(2)6-9(10)11-8/h7-8H,3-6H2,1-2H3/t7-,8+/m0/s1

> <INCHI_KEY>
WNVCMFHPRIBNCW-JGVFFNPUSA-N

> <FORMULA>
C9H16O2

> <MOLECULAR_WEIGHT>
156.225

> <EXACT_MASS>
156.115029755

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.105835079558982

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,5R)-5-butyl-4-methyloxolan-2-one

> <JCHEM_LOGP>
2.3427588816666662

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.046106565579531

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
42.9245

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
trans-3-methyl-4-octanolide

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303881 ((trans)-3-methyloctanoic acid-gamma-lactone)

HMDB0303881
     RDKit          3D
(trans)-3-methyloctanoic acid-gamma-lactone
 27 27  0  0  0  0  0  0  0  0999 V2000
    4.0764   -0.3009   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8564    0.2733    0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6360   -0.2992   -0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4141    0.2844    0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8666   -0.2195   -0.3456 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0242   -1.6033   -0.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3860   -1.8644   -0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9737   -2.8861   -0.8172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1047   -0.6818    0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0026    0.2850    0.5505 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2959    1.6937    0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8229   -1.1907   -0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5683    0.4369   -1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7888   -0.6047    0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158   -0.0096    1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446    1.3740    0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6560   -0.0121   -1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5896   -1.3947   -0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4276    1.3920    0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4451    0.1179    1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0325    0.1948   -1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8804   -0.2929   -0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5800   -1.0893    1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7131    0.1695    1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2583    2.3363    1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392    2.0967   -0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2841    1.7948   -0.3457 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
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  6
  9 22  1  0
  9 23  1  0
 10 24  1  1
 11 25  1  0
 11 26  1  0
 11 27  1  0
M  END
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PDB for HMDB0303881 ((trans)-3-methyloctanoic acid-gamma-lactone)

HEADER    PROTEIN                                 30-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-19         0                                  
HETATM    1  C   UNK     0      -3.756   5.139   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.436   3.633   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.971   3.157   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.651   1.651   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.735  -1.536   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.290  -0.290   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    7                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    8                                                       
CONECT    6    7    9                                                       
CONECT    7    2    6    8                                                  
CONECT    8    5    7   11                                                  
CONECT    9    6   10   11                                                  
CONECT   10    9                                                            
CONECT   11    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0303881 ((trans)-3-methyloctanoic acid-gamma-lactone)

COMPND    HMDB0303881
HETATM    1  C1  UNL     1       4.076  -0.301  -0.340  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.856   0.273   0.305  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.636  -0.299  -0.387  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.414   0.284   0.268  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.867  -0.220  -0.346  1.00  0.00           C  
HETATM    6  O1  UNL     1      -1.024  -1.603  -0.264  1.00  0.00           O  
HETATM    7  C6  UNL     1      -2.386  -1.864  -0.345  1.00  0.00           C  
HETATM    8  O2  UNL     1      -2.974  -2.886  -0.817  1.00  0.00           O  
HETATM    9  C7  UNL     1      -3.105  -0.682   0.246  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.003   0.285   0.551  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.296   1.694   0.150  1.00  0.00           C  
HETATM   12  H1  UNL     1       3.823  -1.191  -0.915  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.568   0.437  -1.020  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.789  -0.605   0.458  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.816  -0.010   1.375  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.845   1.374   0.184  1.00  0.00           H  
HETATM   17  H6  UNL     1       1.656  -0.012  -1.459  1.00  0.00           H  
HETATM   18  H7  UNL     1       1.590  -1.395  -0.284  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.428   1.392   0.113  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.445   0.118   1.354  1.00  0.00           H  
HETATM   21  H10 UNL     1      -1.033   0.195  -1.344  1.00  0.00           H  
HETATM   22  H11 UNL     1      -3.880  -0.293  -0.423  1.00  0.00           H  
HETATM   23  H12 UNL     1      -3.580  -1.089   1.186  1.00  0.00           H  
HETATM   24  H13 UNL     1      -1.713   0.169   1.607  1.00  0.00           H  
HETATM   25  H14 UNL     1      -2.258   2.336   1.053  1.00  0.00           H  
HETATM   26  H15 UNL     1      -1.539   2.097  -0.558  1.00  0.00           H  
HETATM   27  H16 UNL     1      -3.284   1.795  -0.346  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   10   21
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   22   23
CONECT   10   11   24
CONECT   11   25   26   27
END
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SMILES for HMDB0303881 ((trans)-3-methyloctanoic acid-gamma-lactone)

CCCC[C@H]1OC(=O)C[C@@H]1C
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INCHI for HMDB0303881 ((trans)-3-methyloctanoic acid-gamma-lactone)

InChI=1S/C9H16O2/c1-3-4-5-8-7(2)6-9(10)11-8/h7-8H,3-6H2,1-2H3/t7-,8+/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(trans)-3-Methyloctanoate-g-lactoneGenerator
(trans)-3-Methyloctanoate-gamma-lactoneGenerator
(trans)-3-Methyloctanoate-γ-lactoneGenerator
(trans)-3-Methyloctanoic acid-g-lactoneGenerator
(trans)-3-Methyloctanoic acid-γ-lactoneGenerator
Chemical FormulaC9H16O2
Average Molecular Weight156.225
Monoisotopic Molecular Weight156.115029755
IUPAC Name(4S,5R)-5-butyl-4-methyloxolan-2-one
Traditional Nametrans-3-methyl-4-octanolide
CAS Registry NumberNot Available
SMILES
CCCC[C@H]1OC(=O)C[C@@H]1C
InChI Identifier
InChI=1S/C9H16O2/c1-3-4-5-8-7(2)6-9(10)11-8/h7-8H,3-6H2,1-2H3/t7-,8+/m0/s1
InChI KeyWNVCMFHPRIBNCW-JGVFFNPUSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassLactones
Sub ClassGamma butyrolactones
Direct ParentGamma butyrolactones
Alternative Parents
Substituents
  • Gamma butyrolactone
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
DispositionNot Available
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
logP2.34ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity42.92 m³·mol⁻¹ChemAxon
Polarizability18.11 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+135.96632859911
AllCCS[M+H-H2O]+131.57432859911
AllCCS[M+Na]+141.24132859911
AllCCS[M+NH4]+140.0632859911
AllCCS[M-H]-139.28132859911
AllCCS[M+Na-2H]-140.81632859911
AllCCS[M+HCOO]-142.57732859911
DeepCCS[M+H]+142.46530932474
DeepCCS[M-H]-139.81630932474
DeepCCS[M-2H]-175.49630932474
DeepCCS[M+Na]+150.84530932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (trans)-3-methyloctanoic acid-gamma-lactone 10V, Positive-QTOFsplash10-0a4i-1900000000-d4203163f573b11a386d2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (trans)-3-methyloctanoic acid-gamma-lactone 20V, Positive-QTOFsplash10-066r-9400000000-ee394af6176c9224245c2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (trans)-3-methyloctanoic acid-gamma-lactone 40V, Positive-QTOFsplash10-052f-9000000000-37c4fd3ea0cbdfad8afd2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (trans)-3-methyloctanoic acid-gamma-lactone 10V, Negative-QTOFsplash10-0a4i-0900000000-f40a6ccf80e13d2888dd2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (trans)-3-methyloctanoic acid-gamma-lactone 20V, Negative-QTOFsplash10-0bt9-1900000000-14f66f404f8021a1b6e12019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (trans)-3-methyloctanoic acid-gamma-lactone 40V, Negative-QTOFsplash10-052f-9200000000-157495440a2ffe4254fd2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (trans)-3-methyloctanoic acid-gamma-lactone 10V, Positive-QTOFsplash10-0aor-5900000000-ec46ff9f1bd0520d62632021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (trans)-3-methyloctanoic acid-gamma-lactone 20V, Positive-QTOFsplash10-00kf-9300000000-a3d29faf9e9c8b8eeddd2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (trans)-3-methyloctanoic acid-gamma-lactone 40V, Positive-QTOFsplash10-0006-9000000000-ef700877a2790c9bfd8d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (trans)-3-methyloctanoic acid-gamma-lactone 10V, Negative-QTOFsplash10-0a4i-0900000000-376389ca50b091133eac2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (trans)-3-methyloctanoic acid-gamma-lactone 20V, Negative-QTOFsplash10-0a4i-8900000000-1b158ebc705577d085452021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (trans)-3-methyloctanoic acid-gamma-lactone 40V, Negative-QTOFsplash10-0006-9200000000-d89cdf27c92c75ba6b1d2021-10-21Wishart LabView Spectrum
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 IDFDB029720
KNApSAcK IDNot Available
Chemspider ID9259269
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11084123
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