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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2023-02-21 17:15:00 UTC

HMDB ID

HMDB0000624

Secondary Accession Numbers

HMDB00624

Metabolite Identification

Common Name

D-Leucic acid

Description

D-Leucic acid is an alpha-hydroxycarboxylic acid present in patients affected with Short-bowel syndrome (an Inborn errors of metabolism, OMIM 175200 ) (PMID 9766851 ), and in Maple Syrup Urine Disease (MSUD, an autosomal recessive inherited metabolic disorder of branched-chain amino acid) (PMID 9766851 ).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(R)-2-Hydroxy-4-methylvaleric acid	ChEBI
(R)-2-Hydroxyisocaproic acid	ChEBI
(R)-Leucic acid	ChEBI
2-Hydroxy-4-methyl-D-valeric acid	ChEBI
alpha-Hydroxyisocaproic acid	ChEBI
D-2-Hydroxy-4-methylpentanoic acid	ChEBI
D-2-Hydroxy-4-methylvaleric acid	ChEBI
D-2-Hydroxyisocaproic acid	ChEBI
delta-Leucic acid	ChEBI
Leucic acid	ChEBI
D-2-Hydroxyisocaproate	Kegg
(R)-2-Hydroxy-4-methylpentanoate	Kegg
D-Leucate	Kegg
(R)-2-Hydroxy-4-methylvalerate	Generator
(R)-2-Hydroxyisocaproate	Generator
(R)-Leucate	Generator
2-Hydroxy-4-methyl-D-valerate	Generator
a-Hydroxyisocaproate	Generator
a-Hydroxyisocaproic acid	Generator
alpha-Hydroxyisocaproate	Generator
Α-hydroxyisocaproate	Generator
Α-hydroxyisocaproic acid	Generator
D-2-Hydroxy-4-methylpentanoate	Generator
D-2-Hydroxy-4-methylvalerate	Generator
delta-Leucate	Generator
Δ-leucate	Generator
Δ-leucic acid	Generator
Leucate	Generator
(R)-2-Hydroxy-4-methylpentanoic acid	Generator
(-)-2-Hydroxyisocaproate	HMDB
(-)-2-Hydroxyisocaproic acid	HMDB
(-)-a-Hydroxyisocaproate	HMDB
(-)-a-Hydroxyisocaproic acid	HMDB
(-)-alpha-Hydroxyisocaproate	HMDB
(-)-alpha-Hydroxyisocaproic acid	HMDB
(R)-2-Hydroxy-4-methyl-pentanoate	HMDB
(R)-2-Hydroxy-4-methyl-pentanoic acid	HMDB
2-Hydroxy-4-methyl-delta-valerate	HMDB
2-Hydroxy-4-methyl-delta-valeric acid	HMDB
D-a-Hydroxyisocaproate	HMDB
D-a-Hydroxyisocaproic acid	HMDB
delta-2-Hydroxy-4-methylpentanoate	HMDB
delta-2-Hydroxy-4-methylpentanoic acid	HMDB
delta-2-Hydroxy-4-methylvalerate	HMDB
delta-2-Hydroxy-4-methylvaleric acid	HMDB
delta-2-Hydroxyisocaproate	HMDB
delta-2-Hydroxyisocaproic acid	HMDB
delta-alpha-Hydroxyisocaproate	HMDB
delta-alpha-Hydroxyisocaproic acid	HMDB

Chemical Formula

C₆H₁₂O₃

Average Molecular Weight

132.1577

Monoisotopic Molecular Weight

132.07864425

IUPAC Name

(2R)-2-hydroxy-4-methylpentanoic acid

Traditional Name

(-)-α-hydroxyisocaproate

CAS Registry Number

20312-37-2

SMILES

CC(C)C[C@@H](O)C(O)=O

InChI Identifier

InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t5-/m1/s1

InChI Key

LVRFTAZAXQPQHI-RXMQYKEDSA-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Hydroxy fatty acids

Alternative Parents

Substituents

Branched fatty acid
Hydroxy fatty acid
Methyl-branched fatty acid
Alpha-hydroxy acid
Hydroxy acid
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

(2R)-2-hydroxy monocarboxylic acid (CHEBI:55534 )
2-hydroxy-4-methylvaleric acid (CHEBI:55534 )
Hydroxy fatty acids (LMFA01050402 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0000624)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0000624)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0000624)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0000624)

Source

Endogenous

Endogenous (HMDB: HMDB0000624)

Animal

Animal (HMDB: HMDB0000624)

Exogenous

Food

Food (HMDB: HMDB0000624)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Exogenous (HMDB: HMDB0000624)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0000624)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0000624)

Lipid metabolism pathway (HMDB: HMDB0000624)

Cellular process

Cell signaling (HMDB: HMDB0000624)

Biochemical process

Lipid transport (HMDB: HMDB0000624)

Role

Biological role

Energy source (HMDB: HMDB0000624)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0000624)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	251.31 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	165500 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	0.522 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	124 g/L	ALOGPS
logP	0.5	ALOGPS
logP	0.78	ChemAxon
logS	-0.03	ALOGPS
pKa (Strongest Acidic)	4.26	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	32.51 m³·mol⁻¹	ChemAxon
Polarizability	13.71 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	129.128	31661259
DarkChem	[M-H]-	125.302	31661259
AllCCS	[M+H]+	131.976	32859911
AllCCS	[M-H]-	129.505	32859911
DeepCCS	[M+H]+	128.873	30932474
DeepCCS	[M-H]-	125.239	30932474
DeepCCS	[M-2H]-	162.504	30932474
DeepCCS	[M+Na]+	137.616	30932474
AllCCS	[M+H]+	132.0	32859911
AllCCS	[M+H-H2O]+	127.9	32859911
AllCCS	[M+NH4]+	135.8	32859911
AllCCS	[M+Na]+	136.9	32859911
AllCCS	[M-H]-	129.5	32859911
AllCCS	[M+Na-2H]-	132.3	32859911
AllCCS	[M+HCOO]-	135.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	2.07 minutes	32390414
Predicted by Siyang on May 30, 2022	11.003 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.24 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	61.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1362.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	360.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	100.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	213.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	82.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	401.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	420.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	98.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	768.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	330.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1122.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	248.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	306.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	420.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	281.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	131.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
D-Leucic acid	CC(C)C[C@@H](O)C(O)=O	1935.3	Standard polar	33892256
D-Leucic acid	CC(C)C[C@@H](O)C(O)=O	1027.3	Standard non polar	33892256
D-Leucic acid	CC(C)C[C@@H](O)C(O)=O	1108.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
D-Leucic acid,1TMS,isomer #1	CC(C)C[C@@H](O[Si](C)(C)C)C(=O)O	1189.3	Semi standard non polar	33892256
D-Leucic acid,1TMS,isomer #2	CC(C)C[C@@H](O)C(=O)O[Si](C)(C)C	1121.8	Semi standard non polar	33892256
D-Leucic acid,2TMS,isomer #1	CC(C)C[C@@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1237.3	Semi standard non polar	33892256
D-Leucic acid,1TBDMS,isomer #1	CC(C)C[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O	1404.6	Semi standard non polar	33892256
D-Leucic acid,1TBDMS,isomer #2	CC(C)C[C@@H](O)C(=O)O[Si](C)(C)C(C)(C)C	1356.0	Semi standard non polar	33892256
D-Leucic acid,2TBDMS,isomer #1	CC(C)C[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	1676.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - D-Leucic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9000000000-866999574fff80fabad1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Leucic acid GC-MS (2 TMS) - 70eV, Positive	splash10-02gc-9440000000-7fffd162011678b17f4a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Leucic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Leucic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Leucic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Leucic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Leucic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Leucic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - D-Leucic acid LC-ESI-QQ , negative-QTOF	splash10-001i-0900000000-74d5e5f39ea37f777aca	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - D-Leucic acid LC-ESI-QQ , negative-QTOF	splash10-0019-9500000000-7c7c7dc2d6548a20789d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - D-Leucic acid LC-ESI-QQ , negative-QTOF	splash10-00kr-9000000000-226ab1053ca4714d6bc1	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - D-Leucic acid LC-ESI-QQ , negative-QTOF	splash10-014i-9000000000-027f1c6ebbf703c13661	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - D-Leucic acid LC-ESI-QQ , negative-QTOF	splash10-014i-9000000000-6217c9555a8c971b5dee	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Leucic acid 10V, Positive-QTOF	splash10-0159-5900000000-01e9c211c49cea6fc5c6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Leucic acid 20V, Positive-QTOF	splash10-0ap0-9300000000-a1f6fc289aa530d63fd8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Leucic acid 40V, Positive-QTOF	splash10-0a4i-9000000000-eb5a5d102c8e756f6834	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Leucic acid 10V, Negative-QTOF	splash10-001i-2900000000-1a66b9767516fbd45630	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Leucic acid 20V, Negative-QTOF	splash10-06s9-9400000000-cf71f1c20e2a87bbb2b0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Leucic acid 40V, Negative-QTOF	splash10-0a4i-9000000000-11e049c8df5b1a6268c9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Leucic acid 10V, Negative-QTOF	splash10-0019-9700000000-a7d0b1ce1c211b31bc0d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Leucic acid 20V, Negative-QTOF	splash10-00kr-9100000000-504826b66e199a65ef09	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Leucic acid 40V, Negative-QTOF	splash10-014l-9000000000-ccecb4a470c359949fec	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Leucic acid 10V, Positive-QTOF	splash10-014i-9000000000-3019a9d0620e7da01963	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Leucic acid 20V, Positive-QTOF	splash10-00kf-9000000000-e587d44396e53f2409fa	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Leucic acid 40V, Positive-QTOF	splash10-0006-9000000000-457ece1d510dad645c89	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022149

KNApSAcK ID

Not Available

Chemspider ID

388986

KEGG Compound ID

C03264

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

2-Hydroxyisocaproic acid

METLIN ID

5597

PubChem Compound

439960

PDB ID

Not Available

ChEBI ID

55534

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1118401

References

Synthesis Reference

Kallwass, Helmut K. W. Potential of R-2-hydroxyisocaproate dehydrogenase from Lactobacillus casei for stereospecific reductions. Enzyme and Microbial Technology (1992), 14(1), 28-35.

Material Safety Data Sheet (MSDS)

Not Available

General References

Marschall HU, Roeb E, Yildiz Y, Busch N, Nguyen H, Purucker E, Thomas HG, Matern S: Study of human isoursodeoxycholic acid metabolism. J Hepatol. 1997 Apr;26(4):863-70. [PubMed:9126801 ]
Heil M, Podebrad F, Beck T, Mosandl A, Sewell AC, Bohles H: Enantioselective multidimensional gas chromatography-mass spectrometry in the analysis of urinary organic acids. J Chromatogr B Biomed Sci Appl. 1998 Sep 4;714(2):119-26. [PubMed:9766851 ]

Showing metabocard for D-Leucic acid (HMDB0000624)

MOL for HMDB0000624 (D-Leucic acid)

3D MOL for HMDB0000624 (D-Leucic acid)

3D SDF for HMDB0000624 (D-Leucic acid)

3D-SDF for HMDB0000624 (D-Leucic acid)

PDB for HMDB0000624 (D-Leucic acid)

3D PDB for HMDB0000624 (D-Leucic acid)

SMILES for HMDB0000624 (D-Leucic acid)

INCHI for HMDB0000624 (D-Leucic acid)

Structure for HMDB0000624 (D-Leucic acid)

3D Structure for HMDB0000624 (D-Leucic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra