ContaminantDB: cis-2-Methylaconitate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 07:13:47 UTC

Update Date

2016-11-09 01:21:26 UTC

Accession Number

CHEM036085

Identification

Common Name

cis-2-Methylaconitate

Class

Small Molecule

Description

A tricarboxylic acid comprising (Z)-but-2-ene having the three carboxy groups at the 1-, 2- and 3-positions.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(Z)-But-2-ene-1,2,3-tricarboxylate	ChEBI
alpha-Methyl-cis-aconitate	ChEBI
alpha-Methylaconitate	ChEBI
cis-2-Butene-1,2,3-tricarboxylic acid	ChEBI
(Z)-But-2-ene-1,2,3-tricarboxylic acid	Generator
a-Methyl-cis-aconitate	Generator
a-Methyl-cis-aconitic acid	Generator
alpha-Methyl-cis-aconitic acid	Generator
Α-methyl-cis-aconitate	Generator
Α-methyl-cis-aconitic acid	Generator
a-Methylaconitate	Generator
a-Methylaconitic acid	Generator
alpha-Methylaconitic acid	Generator
Α-methylaconitate	Generator
Α-methylaconitic acid	Generator
cis-2-Butene-1,2,3-tricarboxylate	Generator
cis-2-Methylaconitic acid	Generator
(2Z)-But-2-ene-1,2,3-tricarboxylic acid	HMDB
(Z)-2-Butene-1,2,3-tricarboxylic acid	HMDB

Chemical Formula

C₇H₈O₆

Average Molecular Mass

188.135 g/mol

Monoisotopic Mass

188.032 g/mol

CAS Registry Number

6061-93-4

IUPAC Name

(1Z)-1-methylprop-1-ene-1,2,3-tricarboxylic acid

Traditional Name

α-methylaconitate

SMILES

C\C(C(O)=O)=C(/CC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/b4-3-

InChI Key

NUZLRKBHOBPTQV-ARJAWSKDSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

tricarboxylic acid (CHEBI:16717 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	3.16 g/L	ALOGPS
logP	-0.33	ALOGPS
logP	-0.13	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	2.25	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	111.9 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	39.59 m³·mol⁻¹	ChemAxon
Polarizability	15.55 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-002g-6900000000-ffb445dd87ee618648ff	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-0079-9388000000-0ff4121be9b872f0c1ab	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-1900000000-202d4666a34f5b4f09f9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00fs-5900000000-9c256387d352a7a6ebb2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002b-9500000000-027a2750edf1831b7088	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000f-1900000000-e925a682247370a2fa7f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00mn-4900000000-ec6a931ab7e2e1653ea8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00dj-9200000000-07d3197108036a4cb0ff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002e-4900000000-fe6584e3d383728ee001	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9200000000-80caf61386c108fcd0b4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9100000000-327d1a78edc99f8fe760	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0fi0-0900000000-734e75ff99c6e837cdcb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002b-9600000000-065cce37ffa797ab854c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006t-9000000000-925f178b16f34b5de908	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum