ChemFOnt: Showing chemical card for trans-delta2-decenoyl-CoA (CFc000284027)

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

CFc000284027

Molecule Identification

Common Name

trans-delta2-decenoyl-CoA

Definition

Trans-delta2-decenoyl-coa, also known as trans-dec-2-enoyl-coa tetraanion or (2e)-decenoyl-coa, is a member of the class of compounds known as medium-chain 2-enoyl coas. Medium-chain 2-enoyl coas are organic compounds containing a coenzyme A substructure linked to a medium-chain 2-enoyl chain of 5 to 12 carbon atoms. Trans-delta2-decenoyl-coa is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). Trans-delta2-decenoyl-coa can be found in a number of food items such as sago palm, macadamia nut, pot marjoram, and pomes, which makes trans-delta2-decenoyl-coa a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2E)-Decenoyl-CoA	ChEBI
trans-2,3-Didehydroacyl-CoA (C10)(4-)	ChEBI
trans-2-Decenoyl-coenzyme A tetraanion	ChEBI
trans-2-Decenoyl-coenzyme A(4-)	ChEBI
trans-Dec-2-enoyl-CoA tetraanion	ChEBI

Chemical Formula

C₃₁H₄₈N₇O₁₇P₃S

Average Molecular Weight

915.74

Monoisotopic Molecular Weight

915.206219601

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)-dec-2-enoylsulfanyl]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)-dec-2-enoylsulfanyl]ethyl}carboximidato)ethyl]-2-hydroxy-3,3-dimethylbutanecarboximidate

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCCC)=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/C31H52N7O17P3S/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/h10-11,18-20,24-26,30,41-42H,4-9,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/b11-10+/t20-,24-,25-,26+,30-/m1/s1

InChI Key

MGNBGCRQQFMNBM-YJHHLLFWSA-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

2,3-trans-enoyl CoA(4-) (CHEBI:61406 )

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	6.63 g/L	ALOGPS
logP	1.99	ALOGPS
logP	-2.6	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	6.43	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	27	ChemAxon
Refractivity	230.04 m³·mol⁻¹	ChemAxon
Polarizability	85.6 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

HMDB0304511

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB031219

KNApSAcK ID

Not Available

Chemspider ID

26332223

KEGG Compound ID

Not Available

BioCyc ID

T2-DECENOYL-COA

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

50909850

PDB ID

Not Available

ChEBI ID

61406

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for trans-delta2-decenoyl-CoA (CFc000284027)

MOL for CFc000284027 (trans-delta2-decenoyl-CoA)

3D MOL for CFc000284027 (trans-delta2-decenoyl-CoA)

3D SDF for CFc000284027 (trans-delta2-decenoyl-CoA)

3D-SDF for CFc000284027 (trans-delta2-decenoyl-CoA)

PDB for CFc000284027 (trans-delta2-decenoyl-CoA)

3D PDB for CFc000284027 (trans-delta2-decenoyl-CoA)

SMILES for CFc000284027 (trans-delta2-decenoyl-CoA)

INCHI for CFc000284027 (trans-delta2-decenoyl-CoA)

Structure for CFc000284027 (trans-delta2-decenoyl-CoA)

3D Structure for CFc000284027 (trans-delta2-decenoyl-CoA)