ContaminantDB: Traumatic acid

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

Record Information

Version

1.0

Creation Date

2016-05-25 18:37:07 UTC

Update Date

2016-11-09 01:17:31 UTC

Accession Number

CHEM022485

Identification

Common Name

Traumatic acid

Class

Small Molecule

Description

A monounsaturated straight-chain dicarboxylic acid with the double bond at C-2; a plant wound-healing hormone.

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Urine

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2E)-Dodecenedioic acid	ChEBI
2E-Dodecenedioic acid	ChEBI
Dodec-2-enedioic acid	ChEBI
trans-2-Dodecenedioic acid	ChEBI
(2E)-Dodecenedioate	Generator
2E-Dodecenedioate	Generator
Dodec-2-enedioate	Generator
trans-2-Dodecenedioate	Generator
Traumatate	Generator
(Z)-2-Dodecenedioate	HMDB
(Z)-2-Dodecenedioic acid	HMDB
1-Decene-1,10-dicarboxylic acid	HMDB
2-Dodecendioate	HMDB
2-Dodecendioic acid	HMDB
2-Dodecenedioate	HMDB
2-Dodecenedioic acid	HMDB
Dodec-2C-enedioate	HMDB
Dodec-2C-enedioic acid	HMDB
Dodec-2t-enedioate	HMDB
Dodec-2t-enedioic acid	HMDB
Dodecanedioate	HMDB
Dodecanedioic acid	HMDB
Dodecanedioic acid-2-ene	HMDB
trans-Traumatate	HMDB
trans-Traumatic acid	HMDB
2-Dodecene-1,12-dicarboxylic acid	HMDB

Chemical Formula

C₁₂H₂₀O₄

Average Molecular Mass

228.285 g/mol

Monoisotopic Mass

228.136 g/mol

CAS Registry Number

6402-36-4

IUPAC Name

(2E)-dodec-2-enedioic acid

Traditional Name

traumatic acid

SMILES

OC(=O)CCCCCCCC\C=C\C(O)=O

InChI Identifier

InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/b9-7+

InChI Key

MAZWDMBCPDUFDJ-VQHVLOKHSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Unsaturated fatty acid
Dicarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dicarboxylic acid (CHEBI:545687 )
Dicarboxylic acids (LMFA01170002 )

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	0.18 g/L	ALOGPS
logP	2.96	ALOGPS
logP	3.16	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	4.72	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	61.44 m³·mol⁻¹	ChemAxon
Polarizability	26.06 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-0159-5900000000-68484d0dfe58678792f6	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-00ei-5690000000-d4e9dc447f5e9cb32627	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Negative (Annotated)	splash10-000i-0390000000-fbdef4f440546733d6ff	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Negative (Annotated)	splash10-0ars-8940000000-030825564cd79acdb5d1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Negative (Annotated)	splash10-0a4i-8900000000-f51c2f9058d1c10dd143	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03fr-0390000000-2a8c785591aec8fbb5a6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-040r-1940000000-63519f2dee20f2bb486e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-059l-9400000000-efca9114ed7b26dac71c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0190000000-07c0b0dbe35c52bd096a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-056r-0390000000-4887cde057ee3c2d60ae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9410000000-5f7fb26b05524072cccb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03fr-2790000000-6a9dfdfdc43b0043ae3c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0aba-9200000000-bee5de3ec350f5d43097	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9200000000-6ae6163d2fc55c7e8485	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0190000000-1996bc83b0b363681936	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0690000000-a5211c27585596869352	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052g-9500000000-a09d1e00399ea0525370	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	Spectrum