ChemFOnt: Showing chemical card for (2E,4E,6E,8E,10E)-2,6-dimethyl-11-{3-[(1E,3E)-2-methyl-5-oxo-5-{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}penta-1,3-dien-1-yl]oxiran-2-yl}dodeca-2,4,6,8,10-pentaenoic acid (CFc000160329)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:48:50 UTC

Chemfont ID

CFc000160329

Molecule Identification

Common Name

(2E,4E,6E,8E,10E)-2,6-dimethyl-11-{3-[(1E,3E)-2-methyl-5-oxo-5-{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}penta-1,3-dien-1-yl]oxiran-2-yl}dodeca-2,4,6,8,10-pentaenoic acid

Definition

Based on a literature review very few articles have been published on (2E,4E,6E,8E,10E)-2,6-dimethyl-11-{3-[(1E,3E)-2-methyl-5-oxo-5-{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}penta-1,3-dien-1-yl]oxiran-2-yl}dodeca-2,4,6,8,10-pentaenoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2E,4E,6E,8E,10E)-2,6-Dimethyl-11-{3-[(1E,3E)-2-methyl-5-oxo-5-{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}penta-1,3-dien-1-yl]oxiran-2-yl}dodeca-2,4,6,8,10-pentaenoate	Generator

Chemical Formula

C₄₂H₅₈O₅

Average Molecular Weight

642.921

Monoisotopic Molecular Weight

642.428424968

IUPAC Name

(2E,4E,6E,8E,10E)-2,6-dimethyl-11-{3-[(1E,3E)-2-methyl-5-oxo-5-{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}penta-1,3-dien-1-yl]oxiran-2-yl}dodeca-2,4,6,8,10-pentaenoic acid

Traditional Name

(2E,4E,6E,8E,10E)-2,6-dimethyl-11-{3-[(1E,3E)-2-methyl-5-oxo-5-{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}penta-1,3-dien-1-yl]oxiran-2-yl}dodeca-2,4,6,8,10-pentaenoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])COC(=O)C(\[H])=C(/[H])\C(\C)=C(/[H])C1OC1\C(C)=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)C(O)=O)=C(\C)CCC=C(C)C

InChI Identifier

InChI=1S/C42H58O5/c1-31(2)16-12-18-33(4)19-13-20-34(5)21-14-22-35(6)28-29-46-40(43)27-26-36(7)30-39-41(47-39)37(8)24-11-10-17-32(3)23-15-25-38(9)42(44)45/h10-11,15-17,19,21,23-28,30,39,41H,12-14,18,20,22,29H2,1-9H3,(H,44,45)/b11-10+,23-15+,27-26+,32-17+,33-19+,34-21+,35-28+,36-30+,37-24+,38-25+

InChI Key

PUOLSOQBYIIZEJ-LSOVGLRESA-N

Chemical Taxonomy

Classification

Not classified

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0003 g/L	ALOGPS
logP	8.47	ALOGPS
logP	10.87	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	76.13 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	207.43 m³·mol⁻¹	ChemAxon
Polarizability	79.63 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0179921

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 (2E,4E,6E,8E,10E)-2,6-dimethyl-11-{3-[(1E,3E)-2-methyl-5-oxo-5-{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}penta-1,3-dien-1-yl]oxiran-2-yl}dodeca-2,4,6,8,10-pentaenoic acid (CFc000160329)

MOL for CFc000160329 ((2E,4E,6E,8E,10E)-2,6-dimethyl-11-{3-[(1E,3E)-2-methyl-5-oxo-5-{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}penta-1,3-dien-1-yl]oxiran-2-yl}dodeca-2,4,6,8,10-pentaenoic acid)

3D MOL for CFc000160329 ((2E,4E,6E,8E,10E)-2,6-dimethyl-11-{3-[(1E,3E)-2-methyl-5-oxo-5-{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}penta-1,3-dien-1-yl]oxiran-2-yl}dodeca-2,4,6,8,10-pentaenoic acid)

3D SDF for CFc000160329 ((2E,4E,6E,8E,10E)-2,6-dimethyl-11-{3-[(1E,3E)-2-methyl-5-oxo-5-{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}penta-1,3-dien-1-yl]oxiran-2-yl}dodeca-2,4,6,8,10-pentaenoic acid)

3D-SDF for CFc000160329 ((2E,4E,6E,8E,10E)-2,6-dimethyl-11-{3-[(1E,3E)-2-methyl-5-oxo-5-{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}penta-1,3-dien-1-yl]oxiran-2-yl}dodeca-2,4,6,8,10-pentaenoic acid)

PDB for CFc000160329 ((2E,4E,6E,8E,10E)-2,6-dimethyl-11-{3-[(1E,3E)-2-methyl-5-oxo-5-{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}penta-1,3-dien-1-yl]oxiran-2-yl}dodeca-2,4,6,8,10-pentaenoic acid)

3D PDB for CFc000160329 ((2E,4E,6E,8E,10E)-2,6-dimethyl-11-{3-[(1E,3E)-2-methyl-5-oxo-5-{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}penta-1,3-dien-1-yl]oxiran-2-yl}dodeca-2,4,6,8,10-pentaenoic acid)

SMILES for CFc000160329 ((2E,4E,6E,8E,10E)-2,6-dimethyl-11-{3-[(1E,3E)-2-methyl-5-oxo-5-{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}penta-1,3-dien-1-yl]oxiran-2-yl}dodeca-2,4,6,8,10-pentaenoic acid)

INCHI for CFc000160329 ((2E,4E,6E,8E,10E)-2,6-dimethyl-11-{3-[(1E,3E)-2-methyl-5-oxo-5-{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}penta-1,3-dien-1-yl]oxiran-2-yl}dodeca-2,4,6,8,10-pentaenoic acid)

Structure for CFc000160329 ((2E,4E,6E,8E,10E)-2,6-dimethyl-11-{3-[(1E,3E)-2-methyl-5-oxo-5-{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}penta-1,3-dien-1-yl]oxiran-2-yl}dodeca-2,4,6,8,10-pentaenoic acid)

3D Structure for CFc000160329 ((2E,4E,6E,8E,10E)-2,6-dimethyl-11-{3-[(1E,3E)-2-methyl-5-oxo-5-{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}penta-1,3-dien-1-yl]oxiran-2-yl}dodeca-2,4,6,8,10-pentaenoic acid)