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Showing metabocard for 5-Hydroxypentanoic acid (HMDB0061927)

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enzymes (2) Show 2 proteins
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-10-09 19:55:27 UTC
Update Date2023-02-21 17:30:35 UTC
HMDB IDHMDB0061927
Secondary Accession Numbers
  • HMDB61927
Metabolite Identification
Common Name5-Hydroxypentanoic acid
Description5-Hydroxypentanoic acid, also known as 5-hydroxyvaleric acid or 4-oxy-butan-carbonsaeure, belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group. 5-Hydroxypentanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Data?1677000635
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061927 (5-Hydroxypentanoic acid)


  Mrv0541 02231217542D          

  8  7  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    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
  6  8  2  0  0  0  0
M  END
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3D MOL for HMDB0061927 (5-Hydroxypentanoic acid)

HMDB0061927
     RDKit          3D
5-Hydroxypentanoic acid
 18 17  0  0  0  0  0  0  0  0999 V2000
    2.5714   -1.5083    0.2653 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3050   -0.3605    0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2545    0.2400    1.5119 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0118    0.3289    0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1947   -0.5768   -0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1428   -0.0126   -0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9939    0.2650    0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    0.7858    0.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2261    0.0632    1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759    1.3308    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5252    0.4709    1.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0475   -1.5305    0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7592   -0.7318   -1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909    0.8502   -1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6881   -0.8141   -1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2308   -0.6792    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4998    0.9374    1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2103    0.9418   -0.9531 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
  3  9  1  0
  4 10  1  0
  4 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
M  END
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3D SDF for HMDB0061927 (5-Hydroxypentanoic acid)


  Mrv0541 02231217542D          

  8  7  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    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
  6  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061927

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O3/c6-4-2-1-3-5(7)8/h6H,1-4H2,(H,7,8)

> <INCHI_KEY>
PHOJOSOUIAQEDH-UHFFFAOYSA-N

> <FORMULA>
C5H10O3

> <MOLECULAR_WEIGHT>
118.1311

> <EXACT_MASS>
118.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.181396826694243

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxypentanoic acid

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
-0.07035115399999997

> <ALOGPS_LOGS>
0.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.91852576987235

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.594243850553478

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9596369806312381

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
28.4013

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxyvaleric acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0061927 (5-Hydroxypentanoic acid)

HMDB0061927
     RDKit          3D
5-Hydroxypentanoic acid
 18 17  0  0  0  0  0  0  0  0999 V2000
    2.5714   -1.5083    0.2653 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3050   -0.3605    0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2545    0.2400    1.5119 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0118    0.3289    0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1947   -0.5768   -0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1428   -0.0126   -0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9939    0.2650    0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    0.7858    0.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2261    0.0632    1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759    1.3308    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5252    0.4709    1.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0475   -1.5305    0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7592   -0.7318   -1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909    0.8502   -1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6881   -0.8141   -1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2308   -0.6792    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4998    0.9374    1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2103    0.9418   -0.9531 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
  3  9  1  0
  4 10  1  0
  4 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
M  END
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PDB for HMDB0061927 (5-Hydroxypentanoic acid)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       3.286   3.437   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       9.955   1.127   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    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0061927 (5-Hydroxypentanoic acid)

COMPND    HMDB0061927
HETATM    1  O1  UNL     1       2.571  -1.508   0.265  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.305  -0.361   0.731  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.254   0.240   1.512  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.012   0.329   0.453  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.195  -0.577  -0.421  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.143  -0.013  -0.786  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.994   0.265   0.443  1.00  0.00           C  
HETATM    8  O3  UNL     1      -3.215   0.786   0.017  1.00  0.00           O  
HETATM    9  H1  UNL     1       4.226   0.063   1.371  1.00  0.00           H  
HETATM   10  H2  UNL     1       1.176   1.331   0.003  1.00  0.00           H  
HETATM   11  H3  UNL     1       0.525   0.471   1.449  1.00  0.00           H  
HETATM   12  H4  UNL     1       0.048  -1.531   0.091  1.00  0.00           H  
HETATM   13  H5  UNL     1       0.759  -0.732  -1.363  1.00  0.00           H  
HETATM   14  H6  UNL     1      -1.091   0.850  -1.459  1.00  0.00           H  
HETATM   15  H7  UNL     1      -1.688  -0.814  -1.350  1.00  0.00           H  
HETATM   16  H8  UNL     1      -2.231  -0.679   0.976  1.00  0.00           H  
HETATM   17  H9  UNL     1      -1.500   0.937   1.151  1.00  0.00           H  
HETATM   18  H10 UNL     1      -3.210   0.942  -0.953  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3    9
CONECT    4    5   10   11
CONECT    5    6   12   13
CONECT    6    7   14   15
CONECT    7    8   16   17
CONECT    8   18
END
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SMILES for HMDB0061927 (5-Hydroxypentanoic acid)

OCCCCC(O)=O
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INCHI for HMDB0061927 (5-Hydroxypentanoic acid)

InChI=1S/C5H10O3/c6-4-2-1-3-5(7)8/h6H,1-4H2,(H,7,8)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-Oxy-butan-carbonsaeureChEBI
5-Hydroxy-pentansaeureChEBI
5-Hydroxy-valeriansaeureChEBI
5-Hydroxyvaleric acidChEBI
delta-Hydroxypentanoic acidChEBI
delta-Hydroxyvaleric acidChEBI
Omega-hydroxypentanoic acidChEBI
Omega-hydroxyvaleric acidChEBI
5-HydroxyvalerateGenerator
delta-HydroxypentanoateGenerator
Δ-hydroxypentanoateGenerator
Δ-hydroxypentanoic acidGenerator
delta-HydroxyvalerateGenerator
Δ-hydroxyvalerateGenerator
Δ-hydroxyvaleric acidGenerator
Omega-hydroxypentanoateGenerator
Omega-hydroxyvalerateGenerator
5-HydroxypentanoateGenerator
Chemical FormulaC5H10O3
Average Molecular Weight118.1311
Monoisotopic Molecular Weight118.062994186
IUPAC Name5-hydroxypentanoic acid
Traditional Name5-hydroxyvaleric acid
CAS Registry Number13392-69-3
SMILES
OCCCCC(O)=O
InChI Identifier
InChI=1S/C5H10O3/c6-4-2-1-3-5(7)8/h6H,1-4H2,(H,7,8)
InChI KeyPHOJOSOUIAQEDH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentHydroxy fatty acids
Alternative Parents
Substituents
  • Hydroxy fatty acid
  • Straight chain fatty acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
Water Solubility243 g/LALOGPS
logP-0.23ALOGPS
logP-0.07ChemAxon
logS0.31ALOGPS
pKa (Strongest Acidic)4.59ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity28.4 m³·mol⁻¹ChemAxon
Polarizability12.18 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]+125.24831661259
DarkChem[M-H]-119.29231661259
DeepCCS[M+H]+138.78230932474
DeepCCS[M-H]-136.02230932474
DeepCCS[M-2H]-172.45130932474
DeepCCS[M+Na]+147.11930932474
AllCCS[M+H]+127.832859911
AllCCS[M+H-H2O]+123.632859911
AllCCS[M+NH4]+131.732859911
AllCCS[M+Na]+132.932859911
AllCCS[M-H]-126.732859911
AllCCS[M+Na-2H]-129.932859911
AllCCS[M+HCOO]-133.532859911

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, 2022.2.0 minutes32390414
Predicted by Siyang on May 30, 20228.8879 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.51 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid958.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid303.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid76.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid182.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid74.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid246.8 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 Acid265.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)286.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid608.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid128.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid814.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid193.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid208.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate598.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA282.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water308.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-Hydroxypentanoic acidOCCCCC(O)=O2272.3Standard polar33892256
5-Hydroxypentanoic acidOCCCCC(O)=O1129.7Standard non polar33892256
5-Hydroxypentanoic acidOCCCCC(O)=O1152.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5-Hydroxypentanoic acid,1TMS,isomer #1C[Si](C)(C)OCCCCC(=O)O1260.3Semi standard non polar33892256
5-Hydroxypentanoic acid,1TMS,isomer #2C[Si](C)(C)OC(=O)CCCCO1216.6Semi standard non polar33892256
5-Hydroxypentanoic acid,2TMS,isomer #1C[Si](C)(C)OCCCCC(=O)O[Si](C)(C)C1342.7Semi standard non polar33892256
5-Hydroxypentanoic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCCCC(=O)O1499.7Semi standard non polar33892256
5-Hydroxypentanoic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CCCCO1441.9Semi standard non polar33892256
5-Hydroxypentanoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCCCC(=O)O[Si](C)(C)C(C)(C)C1781.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxypentanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-9fd28b02aa714666decf2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxypentanoic acid GC-MS (2 TMS) - 70eV, Positivesplash10-00di-9800000000-f5d8342ea47dcdf1aeae2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxypentanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxypentanoic acid 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 - 5-Hydroxypentanoic acid 10V, Positive-QTOFsplash10-0uxr-4900000000-e1053b2041949e88cf802016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxypentanoic acid 20V, Positive-QTOFsplash10-0zgi-9400000000-274000edeb8ef9c924d62016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxypentanoic acid 40V, Positive-QTOFsplash10-0a4l-9000000000-21ff10ab15b7f9d507dd2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxypentanoic acid 10V, Negative-QTOFsplash10-014i-6900000000-9a62253f954f30b17fe82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxypentanoic acid 20V, Negative-QTOFsplash10-014j-9300000000-c774db6701a00bab54262016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxypentanoic acid 40V, Negative-QTOFsplash10-0a4l-9000000000-f03ca2c84c138c67e6892016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxypentanoic acid 10V, Negative-QTOFsplash10-001j-9000000000-ec83ea5033fb8a5e4d592021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxypentanoic acid 20V, Negative-QTOFsplash10-008a-9000000000-a1167b8da6b55dd738732021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxypentanoic acid 40V, Negative-QTOFsplash10-06di-9000000000-43fb90fae8acba6cfb402021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxypentanoic acid 10V, Positive-QTOFsplash10-0zir-9400000000-be8bb98f2087689ba6042021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxypentanoic acid 20V, Positive-QTOFsplash10-0a4i-9000000000-0d7d25c5d545f433faeb2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxypentanoic acid 40V, Positive-QTOFsplash10-0a4j-9000000000-acbb91d4f3832e3058a82021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Feces
  • Saliva
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedInfant (0-1 year old)Both
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
    • Zerihun T. Dame, ...
 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Bladder cancer		 details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB04781
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC02804
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link3-Hydroxypentanoic acid
METLIN IDNot Available
PubChem Compound25945
PDB IDNot Available
ChEBI ID45564
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. Matsumoto I, Kuhara T, Yoshino M: Metabolism of branched medium chain length fatty acid. II--beta-oxidation of sodium dipropylacetate in rats. Biomed Mass Spectrom. 1976 Oct;3(5):235-40. [PubMed:788806 ]
  2. Yamaki H, Yamaguchi M, Tsuruo T, Yamaguchi H: Mechanism of action of an antifungal antibiotic, RI-331, (S) 2-amino-4-oxo-5-hydroxypentanoic acid; kinetics of inactivation of homoserine dehydrogenase from Saccharomyces cerevisiae. J Antibiot (Tokyo). 1992 May;45(5):750-5. [PubMed:1352515 ]
  3. Yamaki H, Yamaguchi M, Imamura H, Suzuki H, Nishimura T, Saito H, Yamaguchi H: The mechanism of antifungal action of (S)-2-amino-4-oxo-5-hydroxypentanoic acid, RI-331: the inhibition of homoserine dehydrogenase in Saccharomyces cerevisiae. Biochem Biophys Res Commun. 1990 Apr 30;168(2):837-43. [PubMed:1970730 ]
  4. Yamaguchi M, Yamaki H, Shinoda T, Tago Y, Suzuki H, Nishimura T, Yamaguchi H: The mode of antifungal action of (S)2-amino-4-oxo-5-hydroxypentanoic acid, RI-331. J Antibiot (Tokyo). 1990 Apr;43(4):411-6. [PubMed:2190964 ]
  5. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  6. 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 ]
  7. 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 ]
  8. 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 ]
  9. van Duynhoven J, Vaughan EE, Jacobs DM, Kemperman RA, van Velzen EJ, Gross G, Roger LC, Possemiers S, Smilde AK, Dore J, Westerhuis JA, Van de Wiele T: Metabolic fate of polyphenols in the human superorganism. Proc Natl Acad Sci U S A. 2011 Mar 15;108 Suppl 1:4531-8. doi: 10.1073/pnas.1000098107. Epub 2010 Jun 25. [PubMed:20615997 ]
  10. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
  11. Edward F. Kleinman, Robert L. Rosati, Jasjit S. Bindra, 'Renin inhibitors containing 5-amino-2,5-disubstituted-4-hydroxypentanoic acid residues.' U.S. Patent US4729985, issued August, 1984. [Link]
  12. Edward F. Kleinman, Robert L. Rosati, Jasjit S. Bindra, 'Renin inhibitors containing 5-amino-2,5-disubstituted-4-hydroxypentanoic acid residues.' U.S. Patent US4948913, issued March, 1989. [Link]
  13. Edward F. Kleinman, Robert L. Rosati, Jasjit S. Bindra, 'Renin inhibitors containing 5-amino-2,5-disubstituted-4-hydroxypentanoic acid residues.' U.S. Patent US4992562, issued August, 1984. [Link]

Enzymes

Enzyme Details
1. Sulfotransferase family cytosolic 2B member 1
General function:
Involved in sulfotransferase activity
Specific function:
Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of many hormones, neurotransmitters, drugs and xenobiotic compounds. Sulfonation increases the water solubility of most compounds, and therefore their renal excretion, but it can also result in bioactivation to form active metabolites. Sulfates hydroxysteroids like DHEA. Isoform 1 preferentially sulfonates cholesterol, and isoform 2 avidly sulfonates pregnenolone but not cholesterol.
Gene Name:
SULT2B1
Uniprot ID:
O00204
Molecular weight:
39598.595
Reactions
5-Hydroxypentanoic acid → 5-(sulfooxy)pentanoic aciddetails
Enzyme Details
2. UDP-glucuronosyltransferase 1-1
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:
UGT1A1
Uniprot ID:
P22309
Molecular weight:
59590.91
Reactions
5-Hydroxypentanoic acid → 6-(4-carboxybutoxy)-3,4,5-trihydroxyoxane-2-carboxylic aciddetails
5-Hydroxypentanoic acid → 3,4,5-trihydroxy-6-[(5-hydroxypentanoyl)oxy]oxane-2-carboxylic aciddetails