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Showing metabocard for 8-Methylnonenoate (HMDB0012183)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2009-04-06 16:20:37 UTC
Update Date2023-02-21 17:17:43 UTC
HMDB IDHMDB0012183
Secondary Accession Numbers
  • HMDB12183
Metabolite Identification
Common Name8-Methylnonenoate
Description8-methyl-nonenoic acid is a fatty acid derivative from leucine/valine pathway.8-methyl-nonenoic acid plays a crucial role in determining the efficacy of capsaicin levels.It was evident that significantly high capsaicin was produced when 8-methyl-nonenoic acid was supplied individually and in combination with vanillylamine. This suggests that 8-methyl-nonenoic acid is very close in pathway, leading to capsaicin biosynthesis, and although vanillylamine is present in abundance, the quantity of 8-methyl-nonenoic acid determines the pungency in placental tissues of Capsicum.
Structure
Data?1676999863
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0012183 (8-Methylnonenoate)


  Mrv0541 02241203492D          

 12 11  0  0  0  0            999 V2000
    7.4856   -8.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2001   -9.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3435   -8.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0579   -8.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6290   -8.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7720   -8.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9146   -8.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4865   -8.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2001   -8.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2009   -8.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9153   -8.6874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2009   -7.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
Download

3D MOL for HMDB0012183 (8-Methylnonenoate)

HMDB0012183
     RDKit          3D
8-Methylnonenoate
 30 29  0  0  0  0  0  0  0  0999 V2000
   -4.0245    0.3297   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6673    0.4326   -0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3456    1.8710   -0.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490   -0.1933    0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9256   -1.2377   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0555   -1.7997    0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4711   -1.7687    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8521   -0.3418   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2373   -0.1723   -0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5121    1.2652   -0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    2.0935   -0.5221 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7542    1.6963   -1.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8051    0.8547   -0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9010    0.7780    0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2307   -0.7674    0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7544   -0.1347   -1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8635    2.0284   -1.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7629    2.3546   -0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3023    2.4670   -1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5481    0.2690    1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -1.6212   -1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2783   -2.8368    0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0264   -1.2140    1.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1181   -2.1347    1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6506   -2.4452   -0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0922    0.1150   -0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8109    0.1846    0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9905   -0.5808    0.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4178   -0.7052   -1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5701    1.2139   -0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 12 30  1  0
M  END
Download

3D SDF for HMDB0012183 (8-Methylnonenoate)


  Mrv0541 02241203492D          

 12 11  0  0  0  0            999 V2000
    7.4856   -8.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2001   -9.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3435   -8.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0579   -8.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6290   -8.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7720   -8.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9146   -8.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4865   -8.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2001   -8.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2009   -8.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9153   -8.6874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2009   -7.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012183

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)\C=C\CCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O2/c1-9(2)7-5-3-4-6-8-10(11)12/h5,7,9H,3-4,6,8H2,1-2H3,(H,11,12)/b7-5+

> <INCHI_KEY>
OCALSPDXYQHUHA-FNORWQNLSA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.2487

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.461923308606032

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6E)-8-methylnon-6-enoic acid

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
3.0696995623333327

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.193366080141524

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
50.5418

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6E)-8-methylnon-6-enoic acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0012183 (8-Methylnonenoate)

HMDB0012183
     RDKit          3D
8-Methylnonenoate
 30 29  0  0  0  0  0  0  0  0999 V2000
   -4.0245    0.3297   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6673    0.4326   -0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3456    1.8710   -0.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490   -0.1933    0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9256   -1.2377   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0555   -1.7997    0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4711   -1.7687    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8521   -0.3418   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2373   -0.1723   -0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5121    1.2652   -0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    2.0935   -0.5221 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7542    1.6963   -1.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8051    0.8547   -0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9010    0.7780    0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2307   -0.7674    0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7544   -0.1347   -1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8635    2.0284   -1.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7629    2.3546   -0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3023    2.4670   -1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5481    0.2690    1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -1.6212   -1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2783   -2.8368    0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0264   -1.2140    1.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1181   -2.1347    1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6506   -2.4452   -0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0922    0.1150   -0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8109    0.1846    0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9905   -0.5808    0.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4178   -0.7052   -1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5701    1.2139   -0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 12 30  1  0
M  END
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PDB for HMDB0012183 (8-Methylnonenoate)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      13.973 -15.447   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.307 -17.757   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.308 -15.447   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.641 -16.216   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.974 -16.217   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.974 -15.447   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.641 -15.447   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      23.308 -16.217   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.307 -16.217   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.642 -15.447   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      25.975 -16.216   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      24.642 -13.907   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3    5    4                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    1    2    7                                                  
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0012183 (8-Methylnonenoate)

COMPND    HMDB0012183
HETATM    1  C1  UNL     1      -4.025   0.330  -0.041  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.667   0.433  -0.715  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.346   1.871  -0.985  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.649  -0.193   0.187  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.926  -1.238  -0.193  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.055  -1.800   0.747  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.471  -1.769   0.231  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.852  -0.342  -0.034  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.237  -0.172  -0.552  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.512   1.265  -0.779  1.00  0.00           C  
HETATM   11  O1  UNL     1       2.600   2.093  -0.522  1.00  0.00           O  
HETATM   12  O2  UNL     1       4.754   1.696  -1.268  1.00  0.00           O  
HETATM   13  H1  UNL     1      -4.805   0.855  -0.595  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.901   0.778   0.967  1.00  0.00           H  
HETATM   15  H3  UNL     1      -4.231  -0.767   0.061  1.00  0.00           H  
HETATM   16  H4  UNL     1      -2.754  -0.135  -1.673  1.00  0.00           H  
HETATM   17  H5  UNL     1      -1.864   2.028  -1.976  1.00  0.00           H  
HETATM   18  H6  UNL     1      -1.763   2.355  -0.165  1.00  0.00           H  
HETATM   19  H7  UNL     1      -3.302   2.467  -1.036  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.548   0.269   1.170  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.101  -1.621  -1.184  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.278  -2.837   0.993  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.026  -1.214   1.683  1.00  0.00           H  
HETATM   24  H12 UNL     1       2.118  -2.135   1.072  1.00  0.00           H  
HETATM   25  H13 UNL     1       1.651  -2.445  -0.614  1.00  0.00           H  
HETATM   26  H14 UNL     1       1.092   0.115  -0.660  1.00  0.00           H  
HETATM   27  H15 UNL     1       1.811   0.185   0.962  1.00  0.00           H  
HETATM   28  H16 UNL     1       3.991  -0.581   0.161  1.00  0.00           H  
HETATM   29  H17 UNL     1       3.418  -0.705  -1.509  1.00  0.00           H  
HETATM   30  H18 UNL     1       5.570   1.214  -0.915  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    4   16
CONECT    3   17   18   19
CONECT    4    5    5   20
CONECT    5    6   21
CONECT    6    7   22   23
CONECT    7    8   24   25
CONECT    8    9   26   27
CONECT    9   10   28   29
CONECT   10   11   11   12
CONECT   12   30
END
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SMILES for HMDB0012183 (8-Methylnonenoate)

CC(C)\C=C\CCCCC(O)=O
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INCHI for HMDB0012183 (8-Methylnonenoate)

InChI=1S/C10H18O2/c1-9(2)7-5-3-4-6-8-10(11)12/h5,7,9H,3-4,6,8H2,1-2H3,(H,11,12)/b7-5+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
8-Methylnonenoic acidGenerator
(6E)-8-Methyl-6-nonenoateHMDB
(6E)-8-Methyl-6-nonenoic acidHMDB
(e)-8-Methyl-6-nonenoateHMDB
(e)-8-Methyl-6-nonenoic acidHMDB
8-Methyl-6-nonenoateHMDB
8-Methyl-6-nonenoic acidHMDB
Chemical FormulaC10H18O2
Average Molecular Weight170.2487
Monoisotopic Molecular Weight170.13067982
IUPAC Name(6E)-8-methylnon-6-enoic acid
Traditional Name(6E)-8-methylnon-6-enoic acid
CAS Registry Number59320-77-3
SMILES
CC(C)\C=C\CCCCC(O)=O
InChI Identifier
InChI=1S/C10H18O2/c1-9(2)7-5-3-4-6-8-10(11)12/h5,7,9H,3-4,6,8H2,1-2H3,(H,11,12)/b7-5+
InChI KeyOCALSPDXYQHUHA-FNORWQNLSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMedium-chain fatty acids
Alternative Parents
Substituents
  • Medium-chain fatty acid
  • Methyl-branched fatty acid
  • Branched fatty acid
  • Unsaturated fatty acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
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 Solubility0.3 g/LALOGPS
logP3.16ALOGPS
logP3.07ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)5.19ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity50.54 m³·mol⁻¹ChemAxon
Polarizability20.46 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+140.81831661259
DarkChem[M-H]-138.98831661259
DeepCCS[M+H]+141.01830932474
DeepCCS[M-H]-137.1930932474
DeepCCS[M-2H]-174.22130932474
DeepCCS[M+Na]+149.84430932474
AllCCS[M+H]+142.132859911
AllCCS[M+H-H2O]+138.232859911
AllCCS[M+NH4]+145.732859911
AllCCS[M+Na]+146.832859911
AllCCS[M-H]-143.932859911
AllCCS[M+Na-2H]-145.632859911
AllCCS[M+HCOO]-147.632859911

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, 2022.6.54 minutes32390414
Predicted by Siyang on May 30, 202215.5767 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.83 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid28.4 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2181.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid452.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid165.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid286.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid325.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid652.1 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 Acid547.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)74.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1304.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid462.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1285.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid464.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid386.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate397.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA417.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water10.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
8-MethylnonenoateCC(C)\C=C\CCCCC(O)=O2253.7Standard polar33892256
8-MethylnonenoateCC(C)\C=C\CCCCC(O)=O1288.8Standard non polar33892256
8-MethylnonenoateCC(C)\C=C\CCCCC(O)=O1360.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
8-Methylnonenoate,1TMS,isomer #1CC(C)/C=C/CCCCC(=O)O[Si](C)(C)C1405.6Semi standard non polar33892256
8-Methylnonenoate,1TBDMS,isomer #1CC(C)/C=C/CCCCC(=O)O[Si](C)(C)C(C)(C)C1641.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 8-Methylnonenoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-053f-9200000000-688e28fa975ee705c9f32017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 8-Methylnonenoate GC-MS (1 TMS) - 70eV, Positivesplash10-0110-9300000000-940dc382a5903594359f2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 8-Methylnonenoate 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 - 8-Methylnonenoate 10V, Positive-QTOFsplash10-0udi-0900000000-fda65778db4ffca5f3632017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Methylnonenoate 20V, Positive-QTOFsplash10-0pdi-6900000000-269bd29f2cd6f639795d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Methylnonenoate 40V, Positive-QTOFsplash10-0aor-9000000000-a320e46dd54d7957025c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Methylnonenoate 10V, Negative-QTOFsplash10-014i-0900000000-261549081e16976cd4512017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Methylnonenoate 20V, Negative-QTOFsplash10-0gdi-0900000000-029b1cb6cba53ed43aa32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Methylnonenoate 40V, Negative-QTOFsplash10-0a4l-9300000000-c0aeae4ae4b6da7882b32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Methylnonenoate 10V, Positive-QTOFsplash10-07cs-9500000000-c76d53851ff80243790c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Methylnonenoate 20V, Positive-QTOFsplash10-05o0-9100000000-b9f9406d227fe6a73b3d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Methylnonenoate 40V, Positive-QTOFsplash10-0apl-9000000000-6fd8bfd1796fa825d4b22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Methylnonenoate 10V, Negative-QTOFsplash10-014i-0900000000-ef825f3c5eff799afbfc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Methylnonenoate 20V, Negative-QTOFsplash10-016r-1900000000-1fcdeeb0832b0ba425dd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Methylnonenoate 40V, Negative-QTOFsplash10-0006-9100000000-b081311f7328140744d62021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028836
KNApSAcK IDC00052781
Chemspider ID4517892
KEGG Compound IDC18202
BioCyc IDCPD-9329
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5365959
PDB IDNot Available
ChEBI ID81581
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. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.