ChemFOnt: Showing chemical card for trans-delta2, cis-delta4-decadienoyl-CoA (CFc000284026)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:37:50 UTC

Chemfont ID

CFc000284026

Molecule Identification

Common Name

trans-delta2, cis-delta4-decadienoyl-CoA

Definition

Trans-delta2, cis-delta4-decadienoyl-coa is also known as (2e,4z)-decadienoyl-coa. Trans-delta2, cis-delta4-decadienoyl-coa is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). Trans-delta2, cis-delta4-decadienoyl-coa can be found in a number of food items such as tartary buckwheat, bitter gourd, mulberry, and ginger, which makes trans-delta2, cis-delta4-decadienoyl-coa a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2E,4Z)-Decadienoyl-CoA	ChEBI

Chemical Formula

C₃₁H₄₆N₇O₁₇P₃S

Average Molecular Weight

913.72

Monoisotopic Molecular Weight

913.190569537

IUPAC Name

(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-[2-({2-[(2E,4Z)-deca-2,4-dienoylsulfanyl]ethyl}carboximidato)ethyl]-2-hydroxy-3,3-dimethylbutanecarboximidate

Traditional Name

(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-[2-({2-[(2E,4Z)-deca-2,4-dienoylsulfanyl]ethyl}carboximidato)ethyl]-2-hydroxy-3,3-dimethylbutanecarboximidate

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCC)=C(/[H])\C(\[H])=C(/[H])C(=O)SCCN=C([O-])CCN=C([O-])[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O

InChI Identifier

InChI=1S/C31H50N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h8-11,18-20,24-26,30,41-42H,4-7,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/b9-8-,11-10+/t20-,24-,25-,26+,30-/m1/s1

InChI Key

FASAKYLWSRDQOH-IMVFQKDNSA-J

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a medium-chain 2-enoyl chain of 5 to 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Medium-chain 2-enoyl CoAs

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	6.45 g/L	ALOGPS
logP	2.02	ALOGPS
logP	-0.6	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.9	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	381.93 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	231.15 m³·mol⁻¹	ChemAxon
Polarizability	83.85 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0304510

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB031218

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

CPD-15654

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

137593

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for trans-delta2, cis-delta4-decadienoyl-CoA (CFc000284026)

MOL for CFc000284026 (trans-delta2, cis-delta4-decadienoyl-CoA)

3D MOL for CFc000284026 (trans-delta2, cis-delta4-decadienoyl-CoA)

3D SDF for CFc000284026 (trans-delta2, cis-delta4-decadienoyl-CoA)

3D-SDF for CFc000284026 (trans-delta2, cis-delta4-decadienoyl-CoA)

PDB for CFc000284026 (trans-delta2, cis-delta4-decadienoyl-CoA)

3D PDB for CFc000284026 (trans-delta2, cis-delta4-decadienoyl-CoA)

SMILES for CFc000284026 (trans-delta2, cis-delta4-decadienoyl-CoA)

INCHI for CFc000284026 (trans-delta2, cis-delta4-decadienoyl-CoA)

Structure for CFc000284026 (trans-delta2, cis-delta4-decadienoyl-CoA)

3D Structure for CFc000284026 (trans-delta2, cis-delta4-decadienoyl-CoA)