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Showing metabocard for 6-Hydroxyhexanoic acid (HMDB0012843)

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enzymes (2) Show 2 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2009-07-25 00:08:24 UTC
Update Date2023-02-21 17:17:50 UTC
HMDB IDHMDB0012843
Secondary Accession Numbers
  • HMDB12843
Metabolite Identification
Common Name6-Hydroxyhexanoic acid
Description6-Hydroxyhexanoate was identified as the immediate product of hexanoate w-hydroxylation by whole cells and was further oxidized into adipic acid and an unexpected metabolite identified as 2-tetrahydrofuranacetic acid. This same metabolite, together with adipic acid, was also detected when similarly induced cells were incubated with hexanoate or 1,6-hexanediol, but not with 6-oxohexanoate (adipic semialdehyde).Cells grown on hexanoate and incubated with 6-hydroxyhexanoate were also found to accumulate 2-tetrahydrofuranacetic acid, which was not further degraded. Utilization of 6-hydroxyhexanoate for growth was restricted to those organisms also able to utilize adipate. Similar observations were made with 1,6-hexanediol serving as the carbon source and cells obtained from one organism,Pseudomonas aeruginosa PAO, grown either on 1,6-hexanediol or 6-hydroxyhexanoate,were found to be well induced for both 6-oxohexanoate and adipate oxidation. The results indicate that 6-hydroxyhexanoate and 1,6-hexanediol are susceptible to both 1B- and w-oxidative attack; however, the former pathway appears to be of no physiological significance since it generates 2-tetrahydrofuranacetic acid as a nonmetabolizable intermediate, making w-oxidation via adipate the exclusive pathway for degradation.
Structure
Data?1676999870
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0012843 (6-Hydroxyhexanoic acid)


  Mrv1652303102016462D          

  9  8  0  0  0  0            999 V2000
   11.7081  -15.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1206  -14.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8831  -15.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9456  -14.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4707  -15.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3580  -13.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6457  -15.9041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1830  -13.7611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9456  -13.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  2  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
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3D MOL for HMDB0012843 (6-Hydroxyhexanoic acid)

HMDB0012843
     RDKit          3D
6-Hydroxyhexanoic acid
 21 20  0  0  0  0  0  0  0  0999 V2000
   -2.2174    1.5033    0.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3579    0.2929   -0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5899   -0.3302   -0.1605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2200   -0.4947   -0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3279   -0.9997    0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2678    0.1119    1.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067    1.0525    0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2753    0.3807   -0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1510   -0.2272    0.5119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9407   -0.4438    0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163   -1.3839   -1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6653    0.1191   -1.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4037   -1.6756   -0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9819   -1.5927    0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5804    0.7087    1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8064   -0.2983    1.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4498    1.8740    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4829    1.4973   -0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8437    1.1997   -0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636   -0.3133   -1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7467   -0.9808    1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  3 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
M  END
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3D SDF for HMDB0012843 (6-Hydroxyhexanoic acid)


  Mrv1652303102016462D          

  9  8  0  0  0  0            999 V2000
   11.7081  -15.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1206  -14.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8831  -15.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9456  -14.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4707  -15.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3580  -13.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6457  -15.9041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1830  -13.7611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9456  -13.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  2  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012843

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O3/c7-5-3-1-2-4-6(8)9/h7H,1-5H2,(H,8,9)

> <INCHI_KEY>
IWHLYPDWHHPVAA-UHFFFAOYSA-N

> <FORMULA>
C6H12O3

> <MOLECULAR_WEIGHT>
132.1577

> <EXACT_MASS>
132.07864425

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.243634575644695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-hydroxyhexanoic acid

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
0.37421751100000017

> <ALOGPS_LOGS>
-0.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.843935536859917

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.710101883850394

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922627018970158

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
33.0023

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.97e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxyhexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0012843 (6-Hydroxyhexanoic acid)

HMDB0012843
     RDKit          3D
6-Hydroxyhexanoic acid
 21 20  0  0  0  0  0  0  0  0999 V2000
   -2.2174    1.5033    0.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3579    0.2929   -0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5899   -0.3302   -0.1605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2200   -0.4947   -0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3279   -0.9997    0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2678    0.1119    1.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067    1.0525    0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2753    0.3807   -0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1510   -0.2272    0.5119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9407   -0.4438    0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163   -1.3839   -1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6653    0.1191   -1.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4037   -1.6756   -0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9819   -1.5927    0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5804    0.7087    1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8064   -0.2983    1.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4498    1.8740    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4829    1.4973   -0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8437    1.1997   -0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636   -0.3133   -1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7467   -0.9808    1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  3 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
M  END
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PDB for HMDB0012843 (6-Hydroxyhexanoic acid)

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      21.855 -28.354   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.625 -27.020   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.315 -28.354   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.165 -27.020   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.545 -29.688   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.935 -25.687   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      18.005 -29.688   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      26.475 -25.687   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      24.165 -24.353   0.000  0.00  0.00           O+0
CONECT    1    3    2                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8    9                                                  
CONECT    7    5                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0012843 (6-Hydroxyhexanoic acid)

COMPND    HMDB0012843
HETATM    1  O1  UNL     1      -2.217   1.503   0.021  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.358   0.293  -0.291  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.590  -0.330  -0.161  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.220  -0.495  -0.803  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.328  -1.000   0.298  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.268   0.112   1.119  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.107   1.053   0.320  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.275   0.381  -0.355  1.00  0.00           C  
HETATM    9  O3  UNL     1       3.151  -0.227   0.512  1.00  0.00           O  
HETATM   10  H1  UNL     1      -3.941  -0.444   0.801  1.00  0.00           H  
HETATM   11  H2  UNL     1      -1.616  -1.384  -1.332  1.00  0.00           H  
HETATM   12  H3  UNL     1      -0.665   0.119  -1.547  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.404  -1.676  -0.139  1.00  0.00           H  
HETATM   14  H5  UNL     1      -0.982  -1.593   0.988  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.580   0.709   1.541  1.00  0.00           H  
HETATM   16  H7  UNL     1       0.806  -0.298   1.989  1.00  0.00           H  
HETATM   17  H8  UNL     1       1.450   1.874   0.975  1.00  0.00           H  
HETATM   18  H9  UNL     1       0.483   1.497  -0.484  1.00  0.00           H  
HETATM   19  H10 UNL     1       2.844   1.200  -0.875  1.00  0.00           H  
HETATM   20  H11 UNL     1       1.964  -0.313  -1.153  1.00  0.00           H  
HETATM   21  H12 UNL     1       2.747  -0.981   1.002  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   10
CONECT    4    5   11   12
CONECT    5    6   13   14
CONECT    6    7   15   16
CONECT    7    8   17   18
CONECT    8    9   19   20
CONECT    9   21
END
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SMILES for HMDB0012843 (6-Hydroxyhexanoic acid)

OCCCCCC(O)=O
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INCHI for HMDB0012843 (6-Hydroxyhexanoic acid)

InChI=1S/C6H12O3/c7-5-3-1-2-4-6(8)9/h7H,1-5H2,(H,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
5-CarboxypentanolChEBI
5-Hydroxypentanecarboxylic acidChEBI
6-Hydroxy caproic acidChEBI
6-Hydroxycaproic acidChEBI
6-HydroxyhexanoateChEBI
epsilon-Hydroxycaproic acidChEBI
epsilon-Hydroxyhexanoic acidChEBI
5-HydroxypentanecarboxylateGenerator
6-Hydroxy caproateGenerator
6-HydroxycaproateGenerator
epsilon-HydroxycaproateGenerator
epsilon-HydroxyhexanoateGenerator
6-Hydroxyhexanoic acidGenerator
Chemical FormulaC6H12O3
Average Molecular Weight132.1577
Monoisotopic Molecular Weight132.07864425
IUPAC Name6-hydroxyhexanoic acid
Traditional Name6-hydroxyhexanoic acid
CAS Registry Number1191-25-9
SMILES
OCCCCCC(O)=O
InChI Identifier
InChI=1S/C6H12O3/c7-5-3-1-2-4-6(8)9/h7H,1-5H2,(H,8,9)
InChI KeyIWHLYPDWHHPVAA-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
  • Straight chain fatty acid
  • Fatty acyl
  • Fatty acid
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Organooxygen compound
  • Primary alcohol
  • Hydrocarbon derivative
  • 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 Point272.00 to 273.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility228700 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP-0.191 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility69.7 g/LALOGPS
logP0.29ALOGPS
logP0.37ChemAxon
logS-0.28ALOGPS
pKa (Strongest Acidic)4.71ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity33 m³·mol⁻¹ChemAxon
Polarizability14.24 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
DarkChem[M+H]+128.9631661259
DarkChem[M-H]-124.84931661259
DeepCCS[M+H]+138.14530932474
DeepCCS[M-H]-135.38430932474
DeepCCS[M-2H]-171.80430932474
DeepCCS[M+Na]+146.63330932474
AllCCS[M+H]+130.332859911
AllCCS[M+H-H2O]+126.232859911
AllCCS[M+NH4]+134.132859911
AllCCS[M+Na]+135.232859911
AllCCS[M-H]-129.732859911
AllCCS[M+Na-2H]-132.432859911
AllCCS[M+HCOO]-135.332859911

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, 2022.2.38 minutes32390414
Predicted by Siyang on May 30, 20229.1768 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.65 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid144.2 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1129.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid290.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid89.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid176.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid91.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid258.0 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 Acid293.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)222.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid665.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid203.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid887.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid200.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid227.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate572.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA254.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water274.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
6-Hydroxyhexanoic acidOCCCCCC(O)=O2373.7Standard polar33892256
6-Hydroxyhexanoic acidOCCCCCC(O)=O1236.3Standard non polar33892256
6-Hydroxyhexanoic acidOCCCCCC(O)=O1264.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
6-Hydroxyhexanoic acid,1TMS,isomer #1C[Si](C)(C)OCCCCCC(=O)O1350.2Semi standard non polar33892256
6-Hydroxyhexanoic acid,1TMS,isomer #2C[Si](C)(C)OC(=O)CCCCCO1306.0Semi standard non polar33892256
6-Hydroxyhexanoic acid,2TMS,isomer #1C[Si](C)(C)OCCCCCC(=O)O[Si](C)(C)C1433.6Semi standard non polar33892256
6-Hydroxyhexanoic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCCCCC(=O)O1589.7Semi standard non polar33892256
6-Hydroxyhexanoic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CCCCCO1540.1Semi standard non polar33892256
6-Hydroxyhexanoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCCCCC(=O)O[Si](C)(C)C(C)(C)C1873.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 6-Hydroxyhexanoic acid GC-EI-TOF (Non-derivatized)splash10-0002-2910000000-e716906e6cfff1fe82802017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 6-Hydroxyhexanoic acid GC-EI-TOF (Non-derivatized)splash10-000b-3900000000-40993af249322e692c7e2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 6-Hydroxyhexanoic acid GC-EI-TOF (Non-derivatized)splash10-00ks-3900000000-2cef5bd8abc32978760e2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 6-Hydroxyhexanoic acid GC-EI-TOF (Non-derivatized)splash10-0002-2910000000-e716906e6cfff1fe82802018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 6-Hydroxyhexanoic acid GC-EI-TOF (Non-derivatized)splash10-000b-3900000000-40993af249322e692c7e2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 6-Hydroxyhexanoic acid GC-EI-TOF (Non-derivatized)splash10-00ks-3900000000-2cef5bd8abc32978760e2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Hydroxyhexanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-af2963e26a3090eb411a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Hydroxyhexanoic acid GC-MS (2 TMS) - 70eV, Positivesplash10-00di-9820000000-7e00127952e941ecee9b2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Hydroxyhexanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Hydroxyhexanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 6-Hydroxyhexanoic acid LC-ESI-QQ , negative-QTOFsplash10-0a4i-9000000000-a8088eacd86801cbaf622017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 6-Hydroxyhexanoic acid LC-ESI-QQ , negative-QTOFsplash10-0a4i-9000000000-5b779c4e5332478575cc2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 6-Hydroxyhexanoic acid LC-ESI-QQ , negative-QTOFsplash10-0a4i-9000000000-76288a084d6a02586a2c2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 6-Hydroxyhexanoic acid LC-ESI-QQ , negative-QTOFsplash10-0a4i-9000000000-3aa48f729f122be4de712017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 6-Hydroxyhexanoic acid LC-ESI-QQ , negative-QTOFsplash10-0a4i-9000000000-a1c68e5bb179dbd48ebd2017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxyhexanoic acid 10V, Positive-QTOFsplash10-014i-3900000000-6553d45b878b4896fa252017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxyhexanoic acid 20V, Positive-QTOFsplash10-014i-9500000000-0fb0bf97042c7f9c82232017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxyhexanoic acid 40V, Positive-QTOFsplash10-052f-9000000000-1a0fadab662757b403582017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxyhexanoic acid 10V, Negative-QTOFsplash10-001i-1900000000-7a599e4f4b0881d45d772017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxyhexanoic acid 20V, Negative-QTOFsplash10-01qi-4900000000-17b9ffeba434e24b5d112017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxyhexanoic acid 40V, Negative-QTOFsplash10-052f-9000000000-ccbbb53893a6b3b0547a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxyhexanoic acid 10V, Positive-QTOFsplash10-014i-9300000000-092fbfae7070731d2c482021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxyhexanoic acid 20V, Positive-QTOFsplash10-0603-9000000000-790bd1a70820471cbd762021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxyhexanoic acid 40V, Positive-QTOFsplash10-052f-9000000000-02783816d58a8896d3bd2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxyhexanoic acid 10V, Negative-QTOFsplash10-03dj-7900000000-63281c7d32db52f006392021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxyhexanoic acid 20V, Negative-QTOFsplash10-01ot-9600000000-c5cbc9ed64f6700fd30d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxyhexanoic acid 40V, Negative-QTOFsplash10-0a4i-9000000000-d991bce438e188e89b422021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart 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 LocationsNot Available
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected and Quantified0.0489 +/- 0.142 uMAdult (>18 years old)Not Specified
Normal
    • Sugimoto et al. (...
 details
SalivaDetected and Quantified0.0718 +/- 0.144 uMAdult (>18 years old)Both
Normal
    • Sugimoto et al. (...
 details
SalivaDetected and Quantified0.315 +/- 0.250 uMAdult (>18 years old)Not Specified
Normal
    • Sugimoto et al. (...
 details
SalivaDetected and Quantified0.358 +/- 0.404 uMAdult (>18 years old)Both
Normal
    • Sugimoto et al. (...
 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029184
KNApSAcK IDNot Available
Chemspider ID13835
KEGG Compound IDC06103
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14490
PDB IDNot Available
ChEBI ID17869
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1473761
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

Enzyme Details
1. Alcohol dehydrogenase [NADP(+)]
General function:
Involved in oxidoreductase activity
Specific function:
Catalyzes the NADPH-dependent reduction of a variety of aromatic and aliphatic aldehydes to their corresponding alcohols. Catalyzes the reduction of mevaldate to mevalonic acid and of glyceraldehyde to glycerol. Has broad substrate specificity. In vitro substrates include succinic semialdehyde, 4-nitrobenzaldehyde, 1,2-naphthoquinone, methylglyoxal, and D-glucuronic acid. Plays a role in the activation of procarcinogens, such as polycyclic aromatic hydrocarbon trans-dihydrodiols, and in the metabolism of various xenobiotics and drugs, including the anthracyclines doxorubicin (DOX) and daunorubicin (DAUN).
Gene Name:
AKR1A1
Uniprot ID:
P14550
Molecular weight:
36572.71
Reactions
6-Hydroxyhexanoic acid + NADP → Adipate semialdehyde + NADPH + Hydrogen Iondetails
Enzyme Details
2. Regucalcin
General function:
Involved in calcium ion binding
Specific function:
Gluconolactonase with low activity towards other sugar lactones, including gulonolactone and galactonolactone. Can also hydrolyze diisopropyl phosphorofluoridate and phenylacetate (in vitro). Calcium-binding protein. Modulates Ca(2+) signaling, and Ca(2+)-dependent cellular processes and enzyme activities (By similarity).
Gene Name:
RGN
Uniprot ID:
Q15493
Molecular weight:
33252.53
Reactions
epsilon-Caprolactone + Water → 6-Hydroxyhexanoic aciddetails