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Showing metabocard for 7-Hydroxyoctanoic acid (HMDB0000486)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-02-21 17:14:52 UTC
HMDB IDHMDB0000486
Secondary Accession Numbers
  • HMDB00486
Metabolite Identification
Common Name7-Hydroxyoctanoic acid
Description7-Hydroxyoctanoic acid belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain. 7-Hydroxyoctanoic acid has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 7-hydroxyoctanoic acid a potential biomarker for the consumption of these foods. 7-Hydroxyoctanoic acid, with regard to humans, has been found to be associated with the diseases such as colorectal cancer; 7-hydroxyoctanoic acid has also been linked to the inborn metabolic disorder medium chain acyl-coa dehydrogenase deficiency. Based on a literature review very few articles have been published on 7-Hydroxyoctanoic acid.
Structure
Data?1676999692
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0000486 (7-Hydroxyoctanoic acid)

7-Hydroxyoctanoic acid.mol
  Mrv0541 02231218332D          

 11 10  0  0  0  0            999 V2000
    1.7843    0.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7914    0.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0806   -0.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626    0.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3483   -0.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0663    0.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7772   -0.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7804   -1.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    1.2692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4952    1.2815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952    0.0009    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
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0000486 (7-Hydroxyoctanoic acid)

HMDB0000486
     RDKit          3D
7-Hydroxyoctanoic acid
 27 26  0  0  0  0  0  0  0  0999 V2000
   -3.5784   -0.3255   -0.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9347   -0.7354    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2266    0.1398    1.5313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4543   -0.9413    0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7058    0.2772   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7635   -0.1115   -0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    0.9951   -0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0795    0.5340   -0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6319    0.0687    0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0556    0.0484    1.8213 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9550   -0.4145    0.7240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156    0.6654   -1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697   -0.1556   -0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5323   -1.1142   -1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3725   -1.7374    0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8065    0.8488    1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771   -1.2212    1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1915   -1.7641   -0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8610    1.1433    0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0199    0.5875   -1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8401   -0.9519   -0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0233   -0.4562    0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    1.8284    0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3916    1.4483   -1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064   -0.3192   -1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7663    1.3617   -0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6627    0.3014    0.5868 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
 11 27  1  0
M  END
Download

3D SDF for HMDB0000486 (7-Hydroxyoctanoic acid)

7-Hydroxyoctanoic acid.mol
  Mrv0541 02231218332D          

 11 10  0  0  0  0            999 V2000
    1.7843    0.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7914    0.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0806   -0.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626    0.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3483   -0.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0663    0.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7772   -0.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7804   -1.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    1.2692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4952    1.2815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952    0.0009    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
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000486

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)CCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O3/c1-7(9)5-3-2-4-6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)

> <INCHI_KEY>
OFCMTSZRXXFMBQ-UHFFFAOYSA-N

> <FORMULA>
C8H16O3

> <MOLECULAR_WEIGHT>
160.2108

> <EXACT_MASS>
160.109944378

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.23727240456844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxyoctanoic acid

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
1.2353612006666668

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.683061037115284

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8746540527308095

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6252292650496676

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
42.0221

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxyoctanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0000486 (7-Hydroxyoctanoic acid)

HMDB0000486
     RDKit          3D
7-Hydroxyoctanoic acid
 27 26  0  0  0  0  0  0  0  0999 V2000
   -3.5784   -0.3255   -0.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9347   -0.7354    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2266    0.1398    1.5313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4543   -0.9413    0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7058    0.2772   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7635   -0.1115   -0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    0.9951   -0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0795    0.5340   -0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6319    0.0687    0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0556    0.0484    1.8213 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9550   -0.4145    0.7240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156    0.6654   -1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697   -0.1556   -0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5323   -1.1142   -1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3725   -1.7374    0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8065    0.8488    1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771   -1.2212    1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1915   -1.7641   -0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8610    1.1433    0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0199    0.5875   -1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8401   -0.9519   -0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0233   -0.4562    0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    1.8284    0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3916    1.4483   -1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064   -0.3192   -1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7663    1.3617   -0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6627    0.3014    0.5868 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
 11 27  1  0
M  END
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PDB for HMDB0000486 (7-Hydroxyoctanoic acid)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 7-Hydroxyoctanoic acid.mol                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       3.331   1.611   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.344   0.071   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.017  -0.711   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.677   0.048   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.650  -0.734   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.990   0.025   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.317  -0.757   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.323  -2.392   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.990   2.369   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.658   2.392   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -4.658   0.002   0.000  0.00  0.00           O+0
CONECT    1    2    9   10                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7                                                            
CONECT    9    1                                                            
CONECT   10    1                                                            
CONECT   11    7                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0000486 (7-Hydroxyoctanoic acid)

COMPND    HMDB0000486
HETATM    1  C1  UNL     1      -3.578  -0.326  -0.770  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.935  -0.735   0.517  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.227   0.140   1.531  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.454  -0.941   0.403  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.706   0.277  -0.033  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.763  -0.112  -0.095  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.650   0.995  -0.514  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.079   0.534  -0.559  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.632   0.069   0.714  1.00  0.00           C  
HETATM   10  O2  UNL     1       3.056   0.048   1.821  1.00  0.00           O  
HETATM   11  O3  UNL     1       4.955  -0.414   0.724  1.00  0.00           O  
HETATM   12  H1  UNL     1      -3.216   0.665  -1.128  1.00  0.00           H  
HETATM   13  H2  UNL     1      -4.670  -0.156  -0.537  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.532  -1.114  -1.522  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.372  -1.737   0.789  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.806   0.849   1.173  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.077  -1.221   1.411  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.191  -1.764  -0.296  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.861   1.143   0.646  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.020   0.587  -1.043  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.840  -0.952  -0.815  1.00  0.00           H  
HETATM   22  H11 UNL     1       1.023  -0.456   0.916  1.00  0.00           H  
HETATM   23  H12 UNL     1       1.620   1.828   0.242  1.00  0.00           H  
HETATM   24  H13 UNL     1       1.392   1.448  -1.489  1.00  0.00           H  
HETATM   25  H14 UNL     1       3.206  -0.319  -1.292  1.00  0.00           H  
HETATM   26  H15 UNL     1       3.766   1.362  -0.914  1.00  0.00           H  
HETATM   27  H16 UNL     1       5.663   0.301   0.587  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4   15
CONECT    3   16
CONECT    4    5   17   18
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8   23   24
CONECT    8    9   25   26
CONECT    9   10   10   11
CONECT   11   27
END
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SMILES for HMDB0000486 (7-Hydroxyoctanoic acid)

CC(O)CCCCCC(O)=O
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INCHI for HMDB0000486 (7-Hydroxyoctanoic acid)

InChI=1S/C8H16O3/c1-7(9)5-3-2-4-6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
7-HydroxyoctanoateGenerator
7-Hydroxy-octanoateHMDB
7-Hydroxy-octanoic acidHMDB
7-Hydroxyoctanoic acidMeSH
Chemical FormulaC8H16O3
Average Molecular Weight160.2108
Monoisotopic Molecular Weight160.109944378
IUPAC Name7-hydroxyoctanoic acid
Traditional Name7-hydroxyoctanoic acid
CAS Registry Number17173-14-7
SMILES
CC(O)CCCCCC(O)=O
InChI Identifier
InChI=1S/C8H16O3/c1-7(9)5-3-2-4-6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)
InChI KeyOFCMTSZRXXFMBQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassHydroxy acids and derivatives
Sub ClassMedium-chain hydroxy acids and derivatives
Direct ParentMedium-chain hydroxy acids and derivatives
Alternative Parents
Substituents
  • Medium-chain hydroxy acid
  • Medium-chain fatty acid
  • Hydroxy fatty acid
  • Fatty acyl
  • Fatty acid
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Carbonyl group
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Health effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point291.20 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility29010 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.672 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility12.5 g/LALOGPS
logP1.33ALOGPS
logP1.24ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)4.87ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity42.02 m³·mol⁻¹ChemAxon
Polarizability18.24 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+138.40331661259
DarkChem[M-H]-134.70131661259
AllCCS[M+H]+138.64132859911
AllCCS[M-H]-137.41132859911
DeepCCS[M+H]+135.70730932474
DeepCCS[M-H]-132.30230932474
DeepCCS[M-2H]-168.96630932474
DeepCCS[M+Na]+144.4230932474
AllCCS[M+H]+138.632859911
AllCCS[M+H-H2O]+134.732859911
AllCCS[M+NH4]+142.332859911
AllCCS[M+Na]+143.432859911
AllCCS[M-H]-137.432859911
AllCCS[M+Na-2H]-139.332859911
AllCCS[M+HCOO]-141.532859911

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, 2022.3.8 minutes32390414
Predicted by Siyang on May 30, 202210.1129 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.47 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid67.1 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1562.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid282.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid116.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid171.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid150.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid347.6 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 Acid399.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)100.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid804.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid324.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1046.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid245.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid284.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate447.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA247.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water172.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
7-Hydroxyoctanoic acidCC(O)CCCCCC(O)=O2626.8Standard polar33892256
7-Hydroxyoctanoic acidCC(O)CCCCCC(O)=O1304.0Standard non polar33892256
7-Hydroxyoctanoic acidCC(O)CCCCCC(O)=O1401.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
7-Hydroxyoctanoic acid,1TMS,isomer #1CC(CCCCCC(=O)O)O[Si](C)(C)C1479.5Semi standard non polar33892256
7-Hydroxyoctanoic acid,1TMS,isomer #2CC(O)CCCCCC(=O)O[Si](C)(C)C1459.4Semi standard non polar33892256
7-Hydroxyoctanoic acid,2TMS,isomer #1CC(CCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C1547.0Semi standard non polar33892256
7-Hydroxyoctanoic acid,1TBDMS,isomer #1CC(CCCCCC(=O)O)O[Si](C)(C)C(C)(C)C1709.4Semi standard non polar33892256
7-Hydroxyoctanoic acid,1TBDMS,isomer #2CC(O)CCCCCC(=O)O[Si](C)(C)C(C)(C)C1681.9Semi standard non polar33892256
7-Hydroxyoctanoic acid,2TBDMS,isomer #1CC(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1989.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 7-Hydroxyoctanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9300000000-148f7bb902036bf10baa2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-Hydroxyoctanoic acid GC-MS (2 TMS) - 70eV, Positivesplash10-00ri-9630000000-ff7ba9762938b77f93eb2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-Hydroxyoctanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-Hydroxyoctanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-Hydroxyoctanoic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-Hydroxyoctanoic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-Hydroxyoctanoic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-Hydroxyoctanoic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-Hydroxyoctanoic acid GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 7-Hydroxyoctanoic acid Quattro_QQQ 10V, N/A-QTOF (Annotated)splash10-004j-5900000000-a85c06e01dbb9185392c2012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 7-Hydroxyoctanoic acid Quattro_QQQ 25V, N/A-QTOF (Annotated)splash10-0a4i-9000000000-6e04eb7529ce6e974d152012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 7-Hydroxyoctanoic acid Quattro_QQQ 40V, N/A-QTOF (Annotated)splash10-0a4i-9000000000-539051793102de67657f2012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 7-Hydroxyoctanoic acid LC-ESI-IT , positive-QTOFsplash10-0006-0900000000-103f59fab4c6985b58192017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hydroxyoctanoic acid 10V, Positive-QTOFsplash10-002f-0900000000-7b85c78ff3a04bf2072a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hydroxyoctanoic acid 20V, Positive-QTOFsplash10-002g-5900000000-456b55be2110ab9332d02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hydroxyoctanoic acid 40V, Positive-QTOFsplash10-0535-9000000000-12a5e02bb580078c20792017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hydroxyoctanoic acid 10V, Negative-QTOFsplash10-0a4i-0900000000-90d367437f32703a6e602017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hydroxyoctanoic acid 20V, Negative-QTOFsplash10-052f-1900000000-e6e3ce19cec378f5dc272017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hydroxyoctanoic acid 40V, Negative-QTOFsplash10-0a4l-9200000000-63558eeb453bb949aab42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hydroxyoctanoic acid 10V, Positive-QTOFsplash10-0005-9500000000-f466a56ed448987df3d02021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hydroxyoctanoic acid 20V, Positive-QTOFsplash10-014i-9000000000-9f7fb524fafebb2b6a872021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hydroxyoctanoic acid 40V, Positive-QTOFsplash10-0a4m-9000000000-8218a9ec8617ebb830822021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hydroxyoctanoic acid 10V, Negative-QTOFsplash10-052f-0900000000-8f67d3a9c23475e1c8892021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hydroxyoctanoic acid 20V, Negative-QTOFsplash10-0abd-2900000000-24fba32fea9132dfce492021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hydroxyoctanoic acid 40V, Negative-QTOFsplash10-0006-9000000000-3270bdfaf1c30941c2412021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart 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
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Feces
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
UrineDetected and Quantified1.00 (0.00-2.00) umol/mmol creatinineAdult (>18 years old)BothMedium Chain Acyl-CoA Dehydrogenase Deficiency
    • MetaGene: Metabol...
 details
UrineDetected and Quantified<1-17 umol/mmol creatinineChildren (1 - 13 years old)BothMedium Chain Acyl-CoA Dehydrogenase Deficiency details
UrineDetected and Quantified50.199-156.0228 umol/mmol creatinineChildren (1-13 years old)Not SpecifiedMedium Chain Acyl-CoA Dehydrogenase Deficiency details
Associated Disorders and Diseases
Disease References
Colorectal cancer
  1. Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
Medium Chain Acyl-CoA Dehydrogenase Deficiency
  1. Gregersen N, Kolvraa S, Rasmussen K, Mortensen PB, Divry P, David M, Hobolth N: General (medium-chain) acyl-CoA dehydrogenase deficiency (non-ketotic dicarboxylic aciduria): quantitative urinary excretion pattern of 23 biologically significant organic acids in three cases. Clin Chim Acta. 1983 Aug 15;132(2):181-91. [PubMed:6616873 ]
  2. Duran M, De Klerk JB, Wadman SK, Bruinvis L, Ketting D: The differential diagnosis of dicarboxylic aciduria. J Inherit Metab Dis. 1984;7 Suppl 1:48-51. [PubMed:6434845 ]
  3. G.Frauendienst-Egger, Friedrich K. Trefz (2017). MetaGene: Metabolic & Genetic Information Center (MIC: http://www.metagene.de). METAGENE consortium.
Associated OMIM IDs
  • 114500 (Colorectal cancer)
  • 201450 (Medium Chain Acyl-CoA Dehydrogenase Deficiency)
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022069
KNApSAcK IDNot Available
Chemspider ID146647
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID5473
PubChem Compound167627
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1698301
References
Synthesis ReferenceSugiyama, Noboru; Gasha, Taketoshi; Kashima, Choji. Macrocyclic dilactone. I. Synthesis of 7-hydroxyoctanoic acid dilactone. Bulletin of the Chemical Society of Japan (1967), 40(11), 02713-14.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Pitt JJ: Gas chromatographic-mass spectrometric characterisation of unsaturated dicarboxylic acids in urine. J Chromatogr. 1990 Dec 14;534:182-9. [PubMed:2094705 ]
  2. Costa CC, Dorland L, Kroon M, Tavares de Almeida I, Jakobs C, Duran M: 3-, 6- and 7-hydroxyoctanoic acids are metabolites of medium-chain triglycerides and excreted in urine as glucuronides. J Mass Spectrom. 1996 Jun;31(6):633-8. [PubMed:8799296 ]