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Showing metabocard for octanoate (HMDB0304443)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 09:49:03 UTC
Update Date2021-09-24 09:49:03 UTC
HMDB IDHMDB0304443
Secondary Accession NumbersNone
Metabolite Identification
Common Nameoctanoate
DescriptionCaprylic acid, or octanoic acid, with the structural formula CH3(CH2)6CO2H, is an eight-carbon straight-chain fatty acid and a carboxylic acid. It is an oily Liquid with a slightly unpleasant rancid taste and odor. It is minimally soluble in water. Caprylic acid can be found in numerous foods such as Prunus (Cherry, Plum), pineapple sages, black raspberries, shallots, coconuts and breast milk. Caprylic acid is taken as a dietary supplement. Caprylic acid is used commercially in the production of esters used in perfumery and in the manufacture of dyes. Caprylic acid is an antimicrobial pesticide used as a food contact surface sanitizer on dairy equipment, food processing equipment, breweries, wineries, and beverage processing plants. It is also used as disinfectant in health care facilities, schools/colleges, industrial facilities, recreational facilities, retail and wholesale establishments, livestock premises, restaurants, and hotels/motels. In addition, caprylic acid is used as an algicide, bactericide, fungicide, and herbicide in greenhouses and garden centers. Caprylic acid, and other fatty acids, affect the hunger hormone ghrelin. Ghrelin must be acylated, where it acquires an -OH group, before it can stimulate the hunger receptors in the hypothalamus. Caprylic acid becomes linked post-translationally to serine at the 3-position by the enzyme ghrelin O-acyltransferase (GOAT), located on the cell membrane of ghrelin cells in the stomach and pancreas (PMID 19896496 ). Caprylic acid affects those with medium-chain acyl-CoA dehydrogenase deficiency (MCAD), which is an inborn error of metabolism, marked by mutations of the gene ACADM. Those affected with MCAD have difficulties converting fatty acids to energy, especially during fasting. As a result, fatty acids build up and cause damage to liver and brain (PMID: 27536022 ).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304443 (octanoate)


  Mrv1652303202019022D          

 10  9  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   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
  3  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  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  CHG  1   9  -1
M  END
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3D MOL for HMDB0304443 (octanoate)

HMDB0304443
     RDKit          3D
octanoate
 25 24  0  0  0  0  0  0  0  0999 V2000
   -3.6358    0.8442    0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7742   -0.1049   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3098   -0.0509    0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5700   -1.0415   -0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8991   -1.1182   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6312    0.1638   -0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0848   -0.0590   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8730    1.1827   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0949    1.2183    0.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2418    2.3344   -0.6283 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.5633    0.2801    1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0349    1.6548    0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1992    1.2362    1.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1074   -1.1567    0.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8238    0.1348   -1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105    0.9734    0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2350   -0.3613    1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9974   -2.0500   -0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7306   -0.8712   -1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3330   -1.8653   -0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065   -1.5007    0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6037    0.4915   -1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2606    0.9571    0.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5515   -0.8250   -0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2117   -0.4665    1.0184 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  1  0
  8  9  2  0
  8 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
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
M  CHG  1  10  -1
M  END
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3D SDF for HMDB0304443 (octanoate)


  Mrv1652303202019022D          

 10  9  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   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
  3  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  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  CHG  1   9  -1
M  END
> <DATABASE_ID>
HMDB0304443

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/p-1

> <INCHI_KEY>
WWZKQHOCKIZLMA-UHFFFAOYSA-M

> <FORMULA>
C8H15O2

> <MOLECULAR_WEIGHT>
143.2035

> <EXACT_MASS>
143.107204724

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
16.95089976810226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octanoate

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
2.700033457666666

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.192975275996319

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
51.112700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octanoate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0304443 (octanoate)

HMDB0304443
     RDKit          3D
octanoate
 25 24  0  0  0  0  0  0  0  0999 V2000
   -3.6358    0.8442    0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7742   -0.1049   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3098   -0.0509    0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5700   -1.0415   -0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8991   -1.1182   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6312    0.1638   -0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0848   -0.0590   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8730    1.1827   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0949    1.2183    0.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2418    2.3344   -0.6283 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.5633    0.2801    1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0349    1.6548    0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1992    1.2362    1.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1074   -1.1567    0.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8238    0.1348   -1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105    0.9734    0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2350   -0.3613    1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9974   -2.0500   -0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7306   -0.8712   -1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3330   -1.8653   -0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065   -1.5007    0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6037    0.4915   -1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2606    0.9571    0.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5515   -0.8250   -0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2117   -0.4665    1.0184 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  1  0
  8  9  2  0
  8 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
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
M  CHG  1  10  -1
M  END
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PDB for HMDB0304443 (octanoate)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      16.266   4.771   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0      14.932   2.461   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0304443 (octanoate)

COMPND    HMDB0304443
HETATM    1  C1  UNL     1      -3.636   0.844   0.692  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.774  -0.105  -0.065  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.310  -0.051   0.376  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.570  -1.042  -0.456  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.899  -1.118  -0.150  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.631   0.164  -0.354  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.085  -0.059  -0.012  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.873   1.183  -0.194  1.00  0.00           C  
HETATM    9  O1  UNL     1       5.095   1.218   0.034  1.00  0.00           O  
HETATM   10  O2  UNL     1       3.242   2.334  -0.628  1.00  0.00           O1-
HETATM   11  H1  UNL     1      -4.563   0.280   1.004  1.00  0.00           H  
HETATM   12  H2  UNL     1      -4.035   1.655   0.017  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.199   1.236   1.616  1.00  0.00           H  
HETATM   14  H4  UNL     1      -3.107  -1.157   0.050  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.824   0.135  -1.138  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.910   0.973   0.318  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.235  -0.361   1.448  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.997  -2.050  -0.239  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.731  -0.871  -1.536  1.00  0.00           H  
HETATM   20  H10 UNL     1       1.333  -1.865  -0.871  1.00  0.00           H  
HETATM   21  H11 UNL     1       1.106  -1.501   0.849  1.00  0.00           H  
HETATM   22  H12 UNL     1       1.604   0.492  -1.422  1.00  0.00           H  
HETATM   23  H13 UNL     1       1.261   0.957   0.329  1.00  0.00           H  
HETATM   24  H14 UNL     1       3.552  -0.825  -0.685  1.00  0.00           H  
HETATM   25  H15 UNL     1       3.212  -0.466   1.018  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7    8   24   25
CONECT    8    9    9   10
END
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SMILES for HMDB0304443 (octanoate)

CCCCCCCC([O-])=O
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INCHI for HMDB0304443 (octanoate)

InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/p-1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-HeptanecarboxylateChEBI
CaprilateChEBI
CaprylateChEBI
CH3-[CH2]6-COO(-)ChEBI
N-CaprylateChEBI
N-OctanoateChEBI
N-OctoateChEBI
N-OctylateChEBI
Octanoic acid, ion(1-)ChEBI
OctylateChEBI
1-Heptanecarboxylic acidGenerator
Caprilic acidGenerator
Caprylic acidGenerator
N-Caprylic acidGenerator
N-Octanoic acidGenerator
N-Octoic acidGenerator
N-Octylic acidGenerator
Octanoate, ion(1-)Generator
Octylic acidGenerator
Octanoic acidGenerator
Caprylic acid, 14C-labeledMeSH
Caprylic acid, aluminum saltMeSH
Caprylic acid, ammonia saltMeSH
Caprylic acid, barium saltMeSH
Caprylic acid, cadmium saltMeSH
Caprylic acid, calcium saltMeSH
Caprylic acid, cesium saltMeSH
Caprylic acid, chromium(+2) saltMeSH
Caprylic acid, cobalt saltMeSH
Caprylic acid, copper saltMeSH
Caprylic acid, copper(+2) saltMeSH
Caprylic acid, iridum(+3) saltMeSH
Caprylic acid, iron(+3) saltMeSH
Caprylic acid, lanthanum(+3) saltMeSH
Caprylic acid, lead(+2) saltMeSH
Caprylic acid, lithium saltMeSH
Caprylic acid, manganese saltMeSH
Caprylic acid, nickel(+2) saltMeSH
Caprylic acid, potassium saltMeSH
Caprylic acid, ruthenium(+3) saltMeSH
Caprylic acid, sodium saltMeSH
Caprylic acid, sodium salt, 11C-labeledMeSH
Caprylic acid, tin saltMeSH
Caprylic acid, tin(+2) saltMeSH
Caprylic acid, zinc saltMeSH
Caprylic acid, zirconium saltMeSH
Caprylic acid, zirconium(+4) saltMeSH
Lithium octanoateMeSH
Sodium caprylateMeSH
Sodium octanoateMeSH
Chemical FormulaC8H15O2
Average Molecular Weight143.2035
Monoisotopic Molecular Weight143.107204724
IUPAC Nameoctanoate
Traditional Nameoctanoate
CAS Registry NumberNot Available
SMILES
CCCCCCCC([O-])=O
InChI Identifier
InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/p-1
InChI KeyWWZKQHOCKIZLMA-UHFFFAOYSA-M
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
  • Straight chain fatty acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Organic anion
  • 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 SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.01ALOGPS
logP2.7ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)5.19ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity51.11 m³·mol⁻¹ChemAxon
Polarizability16.95 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+135.01132859911
AllCCS[M+H-H2O]+130.932859911
AllCCS[M+Na]+139.94832859911
AllCCS[M+NH4]+138.84332859911
AllCCS[M-H]-132.90332859911
AllCCS[M+Na-2H]-135.05532859911
AllCCS[M+HCOO]-137.48232859911
DeepCCS[M+H]+145.1530932474
DeepCCS[M-H]-142.19730932474
DeepCCS[M-2H]-179.31730932474
DeepCCS[M+Na]+153.9930932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202216.2736 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.2 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2170.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid551.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid211.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid372.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid370.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid663.7 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 Acid710.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)138.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1403.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid445.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1415.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid510.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid403.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate616.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA504.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water58.4 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - octanoate 10V, Positive-QTOFsplash10-002f-2900000000-755179c9d14d1bbb77ec2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - octanoate 20V, Positive-QTOFsplash10-002g-9800000000-9285cc5963f767a994c32016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - octanoate 40V, Positive-QTOFsplash10-052f-9000000000-06a4c61d4c63d78974632016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - octanoate 10V, Negative-QTOFsplash10-0006-3900000000-c8005ce6014073d81b472016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - octanoate 20V, Negative-QTOFsplash10-0007-6900000000-f6abffe9512a2dfa8afe2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - octanoate 40V, Negative-QTOFsplash10-0002-9200000000-df94975221001b91f2332016-09-12Wishart 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 IDFDB031069
KNApSAcK IDC00035613
Chemspider ID106634
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound119389
PDB IDNot Available
ChEBI ID25646
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. Castaneda TR, Tong J, Datta R, Culler M, Tschop MH: Ghrelin in the regulation of body weight and metabolism. Front Neuroendocrinol. 2010 Jan;31(1):44-60. doi: 10.1016/j.yfrne.2009.10.008. Epub 2009 Nov 5. [PubMed:19896496 ]
  2. Vishwanath VA: Fatty Acid Beta-Oxidation Disorders: A Brief Review. Ann Neurosci. 2016 Mar;23(1):51-5. doi: 10.1159/000443556. Epub 2016 Mar 11. [PubMed:27536022 ]