ContaminantDB: cis-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA

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

Record Information

Version

1.0

Creation Date

2016-05-26 07:15:43 UTC

Update Date

2016-11-09 01:21:26 UTC

Accession Number

CHEM036137

Identification

Common Name

cis-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA

Class

Small Molecule

Description

cis-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA is an intermediate in Limonene and pinene degradation. cis-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA is the. 4th to last step in the synthesis of 3-Isopropylbut-3-enoic acid and is converted from cis-2-Methyl-5-isopropylhexa-2,5-dienoic acid via the enzyme (E6.2.1.-). It is then converted to 3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA via the enzyme paaG (E4.2.1.17).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₁H₅₀N₇O₁₇P₃S

Average Molecular Mass

917.752 g/mol

Monoisotopic Mass

917.220 g/mol

CAS Registry Number

Not Available

IUPAC Name

{[(2R,4S,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-({2-[(2-{[(2E)-2,6-dimethyl-5-methylidenehept-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

Traditional Name

[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-[({[(3R)-3-({2-[(2-{[(2E)-2,6-dimethyl-5-methylidenehept-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxyphosphonic acid

SMILES

CC(C)C(=C)C\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@@](O)([H])C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@@H](O)C1OP(=O)(O)O)N1C=NC2=C1N=CN=C2N

InChI Identifier

InChI=1S/C31H50N7O17P3S/c1-17(2)18(3)7-8-19(4)30(43)59-12-11-33-21(39)9-10-34-28(42)25(41)31(5,6)14-52-58(49,50)55-57(47,48)51-13-20-24(54-56(44,45)46)23(40)29(53-20)38-16-37-22-26(32)35-15-36-27(22)38/h8,15-17,20,23-25,29,40-41H,3,7,9-14H2,1-2,4-6H3,(H,33,39)(H,34,42)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b19-8+/t20-,23+,24?,25+,29-/m1/s1

InChI Key

MPYXOYHSKAAPLW-METJZTKNSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Acyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside diphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside 3',5'-bisphosphate
Ribonucleoside 3'-phosphate
Pentose-5-phosphate
Pentose phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Aromatic monoterpenoid
Pentose monosaccharide
Bicyclic monoterpenoid
Monosaccharide phosphate
Monoterpenoid
Organic pyrophosphate
Purine
Imidazopyrimidine
Aminopyrimidine
Monoalkyl phosphate
Fatty amide
Imidolactam
Monosaccharide
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Alkyl phosphate
Phosphoric acid ester
Pyrimidine
Tetrahydrofuran
Azole
Heteroaromatic compound
Imidazole
Secondary alcohol
Secondary carboxylic acid amide
Thiocarboxylic acid ester
Carboxamide group
Carbothioic s-ester
Amino acid or derivatives
Organoheterocyclic compound
Thiocarboxylic acid or derivatives
Azacycle
Oxacycle
Sulfenyl compound
Carboxylic acid derivative
Organic oxygen compound
Organonitrogen compound
Organosulfur compound
Carbonyl group
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Alcohol
Amine
Primary amine
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	3.17 g/L	ALOGPS
logP	0.44	ALOGPS
logP	-3.6	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	4.95	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	363.63 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	209.56 m³·mol⁻¹	ChemAxon
Polarizability	84.47 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1920100101-3e556109d3b40634c8cf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-1930300000-9fbfba1112cd9502ce11	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-1910100000-280da7f3434ee0d31903	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-017j-2911030311-38932e53750125b7e535	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-003r-3911010000-aab6db704bb29494d372	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-057i-5900000000-a21fc4375c406697dc82	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0100000119-a6d6ca9c4602ccdc8158	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kr-2900100378-2a31bc9b273cd87eec10	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-0113900000-d0733451f9bc6230d509	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000000009-a47f1ce2fdc7a0a8cc08	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00r6-3500101911-19c1745f4e128e0faf13	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00p0-5305915611-f937f22e0f45ab456793	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

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0006540

FooDB ID

FDB023966

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

2266110

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

35016008

ChEBI ID

Not Available

PubChem Compound ID

53477855

Kegg Compound ID

C11946

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

cis-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA (CHEM036137)

Structure for CHEM036137: cis-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA