Showing Compound 3-Isopropylmalate (FDB028813)

Record Information

Version

1.0

Creation date

2011-09-21 01:45:20 UTC

Update date

2020-09-17 15:39:32 UTC

Primary ID

FDB028813

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3-Isopropylmalate

Description

3-Isopropylmalic acid, also known as 3-isopropylmalate, 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 small amount of articles have been published on 3-Isopropylmalic acid.

CAS Number

921-28-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Search:

Synonym	Source
(2R,3S)-2-Hydroxy-3-(1-methylethyl)butanedioic acid	HMDB
(2R,3S)-2-Hydroxy-3-(propan-2-yl)butanedioate	HMDB
(2R,3S)-2-hydroxy-3-(propan-2-yl)butanedioate	hmdb
(2R,3S)-2-Hydroxy-3-(propan-2-yl)butanedioic acid	HMDB
(2R,3S)-2-hydroxy-3-(propan-2-yl)butanedioic acid	hmdb
(2R,3S)-2-Hydroxy-3-isopropylsuccinate	Generator
(2R,3S)-2-Hydroxy-3-isopropylsuccinic acid	ChEBI
(2R,3S)-2-hydroxy-3-isopropylsuccinic acid	hmdb
(2R,3S)-3-Carboxy-2-hydroxy-4-methylpentanoate	Generator
(2R,3S)-3-carboxy-2-hydroxy-4-methylpentanoate	hmdb

Showing 1 to 10 of 37 entries

Predicted Properties

Property	Value	Source
Water Solubility	83.3 g/L	ALOGPS
logP	0.28	ALOGPS
logP	0.16	ChemAxon
logS	-0.33	ALOGPS
pKa (Strongest Acidic)	3.68	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	38.6 m³·mol⁻¹	ChemAxon
Polarizability	16.47 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

Chemical Formula

C7H12O5

IUPAC name

(2R,3S)-2-hydroxy-3-(propan-2-yl)butanedioic acid

InChI Identifier

InChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/t4-,5+/m0/s1

InChI Key

RNQHMTFBUSSBJQ-CRCLSJGQSA-N

Isomeric SMILES

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

Average Molecular Weight

176.1672

Monoisotopic Molecular Weight

176.068473494

Classification

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

Beta-hydroxy acid
Branched fatty acid
Hydroxy fatty acid
Short-chain hydroxy acid
Methyl-branched fatty acid
Alpha-hydroxy acid
Hydroxy acid
Dicarboxylic acid or derivatives
Secondary alcohol
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

3-isopropylmalic acid (CHEBI:43468 )

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	3-Isopropylmalate, non-derivatized, GC-MS Spectrum	splash10-0002-0920000000-4ec856cc4eb69ab95ccc	Spectrum
GC-MS	3-Isopropylmalate, non-derivatized, GC-MS Spectrum	splash10-0002-0920000000-4ec856cc4eb69ab95ccc	Spectrum
Predicted GC-MS	3-Isopropylmalate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9400000000-a5c729805d94db1fb7b3	Spectrum
Predicted GC-MS	3-Isopropylmalate, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00bl-9135000000-1982df651c1931669dae	Spectrum
Predicted GC-MS	3-Isopropylmalate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a7i-1900000000-224a91a676e183e74333	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-06sl-7900000000-b06817c1e6edcae6d425	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052o-9300000000-479bb2145817abc0bf1a	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0059-1900000000-acde792ba60cae65a216	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0far-9700000000-cf8f9dd2b32cfd503f42	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a59-9100000000-138111afc561c6d0a2ec	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03ei-3900000000-99922dc6120c0bc9d5ac	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9300000000-6c8d0a906ce3776c4769	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-229b51add43b0209aa10	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-1900000000-bcc925b37cd5d5f31b5a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01q0-7900000000-222a48c445cf7526d6e6	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0019-9100000000-6003ddbcaf34c522b89a	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

35114

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB12156

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

IPM

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound 3-Isopropylmalate (FDB028813)

Structure for FDB028813 (3-Isopropylmalate)