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Showing metabocard for 3-Hydroxyvaleric acid (HMDB0000531)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-02-21 17:14:55 UTC
HMDB IDHMDB0000531
Secondary Accession Numbers
  • HMDB00531
Metabolite Identification
Common Name3-Hydroxyvaleric acid
Description3-Hydroxyvaleric acid, also known as 3-hydroxyvalerate or 3-hydroxy-pentanoic acid, belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group. Based on a literature review a significant number of articles have been published on 3-Hydroxyvaleric acid.
Structure
Data?1676999695
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0000531 (3-Hydroxyvaleric acid)

3-Hydroxyvaleric acid.mol
  Mrv0541 02231218342D          

  8  7  0  0  0  0            999 V2000
    0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.0313    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
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
M  END
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3D MOL for HMDB0000531 (3-Hydroxyvaleric acid)

HMDB0000531
     RDKit          3D
3-Hydroxyvaleric acid
 18 17  0  0  0  0  0  0  0  0999 V2000
   -1.8299    0.9418   -0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2959   -0.1948    0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.9494    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638   -1.4840   -1.1377 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132   -0.4090    0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5564    0.8289   -0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7767    1.4384   -1.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8236    1.3581   -0.3166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4477    1.9394    0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9585    1.0424    0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7997    0.7647   -1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595   -0.9338    0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1575    0.1208    1.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026   -1.9085    0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1385   -2.2533   -1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8808   -1.1936   -0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6419   -0.4422    1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275    1.3341    0.5722 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
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  8 18  1  0
M  END
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3D SDF for HMDB0000531 (3-Hydroxyvaleric acid)

3-Hydroxyvaleric acid.mol
  Mrv0541 02231218342D          

  8  7  0  0  0  0            999 V2000
    0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.0313    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
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000531

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O3/c1-2-4(6)3-5(7)8/h4,6H,2-3H2,1H3,(H,7,8)

> <INCHI_KEY>
REKYPYSUBKSCAT-UHFFFAOYSA-N

> <FORMULA>
C5H10O3

> <MOLECULAR_WEIGHT>
118.1311

> <EXACT_MASS>
118.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
11.951656326084933

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxypentanoic acid

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
0.13551639566666668

> <ALOGPS_LOGS>
0.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.297523317831931

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.558402482827193

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7946405200846556

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
27.988100000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-hydroxyvaleric acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0000531 (3-Hydroxyvaleric acid)

HMDB0000531
     RDKit          3D
3-Hydroxyvaleric acid
 18 17  0  0  0  0  0  0  0  0999 V2000
   -1.8299    0.9418   -0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2959   -0.1948    0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.9494    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638   -1.4840   -1.1377 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132   -0.4090    0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5564    0.8289   -0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7767    1.4384   -1.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8236    1.3581   -0.3166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4477    1.9394    0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9585    1.0424    0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7997    0.7647   -1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595   -0.9338    0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1575    0.1208    1.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026   -1.9085    0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1385   -2.2533   -1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8808   -1.1936   -0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6419   -0.4422    1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275    1.3341    0.5722 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
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  8 18  1  0
M  END
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PDB for HMDB0000531 (3-Hydroxyvaleric acid)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 3-Hydroxyvaleric acid.mol                         
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       1.334   0.385   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -1.925   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.334   1.925   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       2.667  -0.385   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.334   1.925   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    1                                                            
CONECT    7    1                                                            
CONECT    8    3                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0000531 (3-Hydroxyvaleric acid)

COMPND    HMDB0000531
HETATM    1  C1  UNL     1      -1.830   0.942  -0.152  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.296  -0.195   0.637  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.144  -0.949   0.114  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.464  -1.484  -1.138  1.00  0.00           O  
HETATM    5  C4  UNL     1       1.213  -0.409   0.187  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.556   0.829  -0.493  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.777   1.438  -1.223  1.00  0.00           O  
HETATM    8  O3  UNL     1       2.824   1.358  -0.317  1.00  0.00           O  
HETATM    9  H1  UNL     1      -1.448   1.939   0.152  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.959   1.042   0.048  1.00  0.00           H  
HETATM   11  H3  UNL     1      -1.800   0.765  -1.242  1.00  0.00           H  
HETATM   12  H4  UNL     1      -2.160  -0.934   0.730  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.157   0.121   1.708  1.00  0.00           H  
HETATM   14  H6  UNL     1      -0.103  -1.909   0.775  1.00  0.00           H  
HETATM   15  H7  UNL     1       0.139  -2.253  -1.276  1.00  0.00           H  
HETATM   16  H8  UNL     1       1.881  -1.194  -0.322  1.00  0.00           H  
HETATM   17  H9  UNL     1       1.642  -0.442   1.238  1.00  0.00           H  
HETATM   18  H10 UNL     1       3.327   1.334   0.572  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4    5   14
CONECT    4   15
CONECT    5    6   16   17
CONECT    6    7    7    8
CONECT    8   18
END
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SMILES for HMDB0000531 (3-Hydroxyvaleric acid)

CCC(O)CC(O)=O
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INCHI for HMDB0000531 (3-Hydroxyvaleric acid)

InChI=1S/C5H10O3/c1-2-4(6)3-5(7)8/h4,6H,2-3H2,1H3,(H,7,8)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-Hydroxy valeric acidChEBI
3-Hydroxy-pentanoic acidChEBI
3-Hydroxy-valeric acidChEBI
beta-Hydroxypentanoic acidChEBI
beta-Hydroxyvaleric acidChEBI
3-Hydroxy valerateGenerator
3-Hydroxy-pentanoateGenerator
3-Hydroxy-valerateGenerator
b-HydroxypentanoateGenerator
b-Hydroxypentanoic acidGenerator
beta-HydroxypentanoateGenerator
Β-hydroxypentanoateGenerator
Β-hydroxypentanoic acidGenerator
b-HydroxyvalerateGenerator
b-Hydroxyvaleric acidGenerator
beta-HydroxyvalerateGenerator
Β-hydroxyvalerateGenerator
Β-hydroxyvaleric acidGenerator
3-HydroxyvalerateGenerator
3-Hydroxy-N-valerateHMDB
3-Hydroxy-N-valeric acidHMDB
3-HydroxypentanoateHMDB
3-Hydroxypentanoic acidHMDB
b-Hydroxy-N-valerateHMDB
b-Hydroxy-N-valeric acidHMDB
beta-Hydroxy-N-valerateHMDB
beta-Hydroxy-N-valeric acidHMDB
3-Hydroxyvaleric acidChEBI
Chemical FormulaC5H10O3
Average Molecular Weight118.1311
Monoisotopic Molecular Weight118.062994186
IUPAC Name3-hydroxypentanoic acid
Traditional Nameβ-hydroxyvaleric acid
CAS Registry Number10237-77-1
SMILES
CCC(O)CC(O)=O
InChI Identifier
InChI=1S/C5H10O3/c1-2-4(6)3-5(7)8/h4,6H,2-3H2,1H3,(H,7,8)
InChI KeyREKYPYSUBKSCAT-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
  • Beta-hydroxy acid
  • Branched fatty acid
  • Hydroxy fatty acid
  • Short-chain hydroxy acid
  • Methyl-branched fatty acid
  • Hydroxy acid
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organooxygen compound
  • Alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point253.30 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility784800 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP-0.610 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility371 g/LALOGPS
logP0.04ALOGPS
logP0.14ChemAxon
logS0.5ALOGPS
pKa (Strongest Acidic)4.56ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity27.99 m³·mol⁻¹ChemAxon
Polarizability11.95 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
DarkChem[M+H]+126.7331661259
DarkChem[M-H]-120.12931661259
AllCCS[M+H]+129.85432859911
AllCCS[M-H]-126.32532859911
DeepCCS[M+H]+134.56330932474
DeepCCS[M-H]-131.75530932474
DeepCCS[M-2H]-168.14930932474
DeepCCS[M+Na]+143.11930932474
AllCCS[M+H]+129.932859911
AllCCS[M+H-H2O]+125.632859911
AllCCS[M+NH4]+133.832859911
AllCCS[M+Na]+135.032859911
AllCCS[M-H]-126.332859911
AllCCS[M+Na-2H]-129.632859911
AllCCS[M+HCOO]-133.132859911

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, 2022.1.76 minutes32390414
Predicted by Siyang on May 30, 20229.3522 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.89 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid189.9 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1004.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid322.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid77.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid189.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid63.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid284.0 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 Acid303.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)120.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid619.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid189.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid908.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid203.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid226.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate519.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA287.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water236.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Hydroxyvaleric acidCCC(O)CC(O)=O2275.2Standard polar33892256
3-Hydroxyvaleric acidCCC(O)CC(O)=O1008.0Standard non polar33892256
3-Hydroxyvaleric acidCCC(O)CC(O)=O1061.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Hydroxyvaleric acid,1TMS,isomer #1CCC(CC(=O)O)O[Si](C)(C)C1189.5Semi standard non polar33892256
3-Hydroxyvaleric acid,1TMS,isomer #2CCC(O)CC(=O)O[Si](C)(C)C1112.1Semi standard non polar33892256
3-Hydroxyvaleric acid,2TMS,isomer #1CCC(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C1244.0Semi standard non polar33892256
3-Hydroxyvaleric acid,1TBDMS,isomer #1CCC(CC(=O)O)O[Si](C)(C)C(C)(C)C1424.1Semi standard non polar33892256
3-Hydroxyvaleric acid,1TBDMS,isomer #2CCC(O)CC(=O)O[Si](C)(C)C(C)(C)C1335.2Semi standard non polar33892256
3-Hydroxyvaleric acid,2TBDMS,isomer #1CCC(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1668.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxyvaleric acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-056u-9000000000-fde9571755e6d3cddae32017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxyvaleric acid GC-MS (2 TMS) - 70eV, Positivesplash10-00dr-9510000000-9d8e25ae920466d4c5112017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxyvaleric acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxyvaleric acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxyvaleric acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxyvaleric acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxyvaleric acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxyvaleric 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 - 3-Hydroxyvaleric acid 35V, Positive-QTOFsplash10-0gbc-9400000000-3dae3f739ba9de64475a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Hydroxyvaleric acid 35V, Negative-QTOFsplash10-00di-9000000000-ec468e42a003a1f180bb2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyvaleric acid 10V, Positive-QTOFsplash10-0uxr-5900000000-a1bc76022730f161dafc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyvaleric acid 20V, Positive-QTOFsplash10-0pc0-9400000000-bc4545952d0dabaa0a912016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyvaleric acid 40V, Positive-QTOFsplash10-0a4i-9000000000-e1433bba6aff8e1d84962016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyvaleric acid 10V, Negative-QTOFsplash10-014i-8900000000-454a4b12b6ccf58bb2bf2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyvaleric acid 20V, Negative-QTOFsplash10-0ab9-9200000000-3b62dff2b7068de777292016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyvaleric acid 40V, Negative-QTOFsplash10-0a4i-9000000000-566ee0bbfee795fa4ab82016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyvaleric acid 10V, Negative-QTOFsplash10-014i-3900000000-435f90759fee859167e32021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyvaleric acid 20V, Negative-QTOFsplash10-0a4l-9000000000-df01d36c99bd2c33adbb2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyvaleric acid 40V, Negative-QTOFsplash10-052f-9000000000-d49658fb47ced26545012021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyvaleric acid 10V, Positive-QTOFsplash10-0a4i-9100000000-b0042e4aafbb3d04f7f72021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyvaleric acid 20V, Positive-QTOFsplash10-0a4i-9000000000-25c5b53ebb683b2d03de2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyvaleric acid 40V, Positive-QTOFsplash10-0006-9000000000-5a37df2c9eb026290f1f2021-09-25Wishart 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
  • Cerebrospinal Fluid (CSF)
  • Feces
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified1.0 (0.0-2.0) uMAdult (>18 years old)Not SpecifiedNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified1 (0-2) uMAdult (>18 years old)Not SpecifiedNormal details
FecesDetected but not QuantifiedNot QuantifiedInfant (0-1 year old)Both
Normal		 details
UrineDetected and Quantified1 (0-2) umol/mmol creatinineAdult (>18 years old)Not SpecifiedNormal details
UrineDetected and Quantified0.87-1.4 umol/mmol creatinineAdult (>18 years old)FemaleNormal details
UrineDetected and Quantified0.94-1.2 umol/mmol creatinineAdult (>18 years old)MaleNormal details
UrineDetected and Quantified<20 umol/mmol creatinineAdult (>18 years old)BothNormal details
UrineDetected and Quantified6-8 umol/mmol creatinineNewborn (0-30 days old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected and Quantified1 umol/mmol creatinineAdult (>18 years old)Not Specified
Propionic acidemia		 details
Associated Disorders and Diseases
Disease References
Propionic acidemia
  1. Riemersma M, Hazebroek MR, Helderman-van den Enden ATJM, Salomons GS, Ferdinandusse S, Brouwers MCGJ, van der Ploeg L, Heymans S, Glatz JFC, van den Wijngaard A, Krapels IPC, Bierau J, Brunner HG: Propionic acidemia as a cause of adult-onset dilated cardiomyopathy. Eur J Hum Genet. 2017 Nov;25(11):1195-1201. doi: 10.1038/ejhg.2017.127. Epub 2017 Aug 30. [PubMed:28853722 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022099
KNApSAcK IDNot Available
Chemspider ID96952
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link3-Hydroxypentanoic_acid
METLIN ID5516
PubChem Compound107802
PDB IDNot Available
ChEBI ID139272
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDMDB00029985
Good Scents IDrw1447901
References
Synthesis ReferenceManufacture of b-hydroxyvaleric acid. Jpn. Kokai Tokkyo Koho (1982), 3 pp.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Kuhara T, Matsumoto I: Studies on the urinary acidic metabolites from three patients with methylmalonic aciduria. Biomed Mass Spectrom. 1980 Oct;7(10):424-8. [PubMed:6111361 ]
  2. Sweetman L, Weyler W, Nyhan WL, de Cespedes C, Loria AR, Estrada Y: Abnormal metabolites of isoleucine in a patient with propionyl-CoA carboxylase deficiency. Biomed Mass Spectrom. 1978 Mar;5(3):198-207. [PubMed:630060 ]
  3. Kuhara T, Inoue Y, Shinka T, Matsumoto I, Matsuo M: Identification of 3-hydroxy-3-ethylglutaric acid in urine of patients with propionic acidaemia. Biomed Mass Spectrom. 1983 Dec;10(12):629-32. [PubMed:6200156 ]
  4. Boger J, Payne LS, Perlow DS, Lohr NS, Poe M, Blaine EH, Ulm EH, Schorn TW, LaMont BI, Lin TY, et al.: Renin inhibitors. Syntheses of subnanomolar, competitive, transition-state analogue inhibitors containing a novel analogue of statine. J Med Chem. 1985 Dec;28(12):1779-90. [PubMed:3906131 ]
  5. Yuan L: [Propionic acidemia: one case report]. Zhongguo Yi Xue Ke Xue Yuan Xue Bao. 1991 Apr;13(2):141-3. [PubMed:1831712 ]