ChemFOnt: Showing chemical card for Trans-2-octadecenoyl-CoA (CFc000043045)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:53 UTC

Chemfont ID

CFc000043045

Molecule Identification

Common Name

Trans-2-octadecenoyl-CoA

Definition

Trans-2-octadecenoyl-CoA is also known as (2E)-Octadecenoyl-CoA or trans-Octadec-2-enoyl-coenzyme A. Trans-2-octadecenoyl-CoA is considered to be practically insoluble (in water) and acidic. Trans-2-octadecenoyl-CoA is a fatty ester lipid molecule. Trans-2-octadecenoyl-CoA may be a unique E.coli metabolite

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2E)-Octadecenoyl-CoA	ChEBI
(e)-2-Octadecenoyl-CoA	ChEBI
(e)-2-Octadecenoyl-coenzyme A	ChEBI
(e)-Octadec-2-enoyl-CoA	ChEBI
(e)-Octadec-2-enoyl-coenzyme A	ChEBI
trans-Octadec-2-enoyl-CoA	ChEBI
trans-Octadec-2-enoyl-coenzyme A	ChEBI

Chemical Formula

C₃₉H₆₈N₇O₁₇P₃S

Average Molecular Weight

1031.98

Monoisotopic Molecular Weight

1031.360524011

IUPAC Name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2E)-octadec-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

Traditional Name

trans-octadec-2-enoyl-coa

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h18-19,26-28,32-34,38,49-50H,4-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b19-18+/t28-,32-,33-,34+,38-/m1/s1

InChI Key

NBCCUIHOHUKBMK-ZDDAFBBHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as secondary carboxylic acid amides. Secondary carboxylic acid amides are compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Secondary carboxylic acid amides

Alternative Parents

Substituents

Secondary carboxylic acid amide
Secondary alcohol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062633)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.82 g/L	ALOGPS
logP	2.87	ALOGPS
logP	1.72	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.01	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	35	ChemAxon
Refractivity	246.94 m³·mol⁻¹	ChemAxon
Polarizability	105.18 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

HMDB0062633

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

21865759

KEGG Compound ID

C16218

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24906330

PDB ID

Not Available

ChEBI ID

50570

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Trans-2-octadecenoyl-CoA (CFc000043045)

MOL for CFc000043045 (Trans-2-octadecenoyl-CoA)

3D MOL for CFc000043045 (Trans-2-octadecenoyl-CoA)

3D SDF for CFc000043045 (Trans-2-octadecenoyl-CoA)

3D-SDF for CFc000043045 (Trans-2-octadecenoyl-CoA)

PDB for CFc000043045 (Trans-2-octadecenoyl-CoA)

3D PDB for CFc000043045 (Trans-2-octadecenoyl-CoA)

SMILES for CFc000043045 (Trans-2-octadecenoyl-CoA)

INCHI for CFc000043045 (Trans-2-octadecenoyl-CoA)

Structure for CFc000043045 (Trans-2-octadecenoyl-CoA)

3D Structure for CFc000043045 (Trans-2-octadecenoyl-CoA)