ChemFOnt: Showing chemical card for 9Z,12Z,15Z,18Z-tetracosatetraenoyl-CoA (CFc000042661)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:17 UTC

Chemfont ID

CFc000042661

Molecule Identification

Common Name

9Z,12Z,15Z,18Z-tetracosatetraenoyl-CoA

Definition

9Z,12Z,15Z,18Z-tetracosatetraenoyl-CoA is classified as a member of the Very long-chain fatty acyl CoAs. Very long-chain fatty acyl CoAs are acyl CoAs where the group acylated to the coenzyme A moiety is a very long aliphatic chain of 22 carbon atoms or more. 9Z,12Z,15Z,18Z-tetracosatetraenoyl-CoA is considered to be practically insoluble (in water) and acidic. 9Z,12Z,15Z,18Z-tetracosatetraenoyl-CoA is a fatty ester lipid molecule

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2R)-4-({[({[(2R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(9Z,12Z,18Z)-tetracosa-9,12,15,18-tetraenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidate	Generator
(2R)-4-({[({[(2R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(9Z,12Z,18Z)-tetracosa-9,12,15,18-tetraenoylsulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidate	Generator
(2R)-4-({[({[(2R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(9Z,12Z,18Z)-tetracosa-9,12,15,18-tetraenoylsulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid	Generator

Chemical Formula

C₄₅H₇₄N₇O₁₇P₃S

Average Molecular Weight

1110.1

Monoisotopic Molecular Weight

1109.407476119

IUPAC Name

(2R)-4-({[({[(2R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(9Z,12Z,18Z)-tetracosa-9,12,15,18-tetraenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

Traditional Name

(2R)-4-[({[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-[2-({2-[(9Z,12Z,18Z)-tetracosa-9,12,15,18-tetraenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCC)=C(/[H])CC([H])=C([H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCCC(=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)C1([H])OP(O)(O)=O

InChI Identifier

InChI=1S/C45H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,32-34,38-40,44,55-56H,4-7,10,13,16,19-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b9-8-,12-11?,15-14-,18-17-/t34-,38?,39?,40+,44-/m1/s1

InChI Key

OKOXEYTYHDPTEW-BDTIKYAMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Anisole
Methoxybenzene
Alkyl aryl ether
Halobenzene
Iodobenzene
Monocyclic benzene moiety
Aryl iodide
Aryl halide
Ether
Organohalogen compound
Organic oxygen compound
Organoiodide
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062249)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.046 g/L	ALOGPS
logP	4.56	ALOGPS
logP	2.97	ChemAxon
logS	-4.4	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	9	ChemAxon
Polar Surface Area	370.61 Å²	ChemAxon
Rotatable Bond Count	38	ChemAxon
Refractivity	278.97 m³·mol⁻¹	ChemAxon
Polarizability	111.49 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

HMDB0062249

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 9Z,12Z,15Z,18Z-tetracosatetraenoyl-CoA (CFc000042661)

MOL for CFc000042661 (9Z,12Z,15Z,18Z-tetracosatetraenoyl-CoA)

3D MOL for CFc000042661 (9Z,12Z,15Z,18Z-tetracosatetraenoyl-CoA)

3D SDF for CFc000042661 (9Z,12Z,15Z,18Z-tetracosatetraenoyl-CoA)

3D-SDF for CFc000042661 (9Z,12Z,15Z,18Z-tetracosatetraenoyl-CoA)

PDB for CFc000042661 (9Z,12Z,15Z,18Z-tetracosatetraenoyl-CoA)

3D PDB for CFc000042661 (9Z,12Z,15Z,18Z-tetracosatetraenoyl-CoA)

SMILES for CFc000042661 (9Z,12Z,15Z,18Z-tetracosatetraenoyl-CoA)

INCHI for CFc000042661 (9Z,12Z,15Z,18Z-tetracosatetraenoyl-CoA)

Structure for CFc000042661 (9Z,12Z,15Z,18Z-tetracosatetraenoyl-CoA)

3D Structure for CFc000042661 (9Z,12Z,15Z,18Z-tetracosatetraenoyl-CoA)