ChemFOnt: Showing chemical card for (2E,4E,6E,8E,10E,12E)-2,6,11-trimethyl-13-{3-methyl-3-[(1E)-3-oxo-3-{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}prop-1-en-1-yl]oxiran-2-yl}trideca-2,4,6,8,10,12-hexaenoic acid (CFc000160328)

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

CFc000160328

Molecule Identification

Common Name

(2E,4E,6E,8E,10E,12E)-2,6,11-trimethyl-13-{3-methyl-3-[(1E)-3-oxo-3-{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}prop-1-en-1-yl]oxiran-2-yl}trideca-2,4,6,8,10,12-hexaenoic acid

Definition

Based on a literature review very few articles have been published on (2E,4E,6E,8E,10E,12E)-2,6,11-trimethyl-13-{3-methyl-3-[(1E)-3-oxo-3-{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}prop-1-en-1-yl]oxiran-2-yl}trideca-2,4,6,8,10,12-hexaenoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2E,4E,6E,8E,10E,12E)-2,6,11-Trimethyl-13-{3-methyl-3-[(1E)-3-oxo-3-{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}prop-1-en-1-yl]oxiran-2-yl}trideca-2,4,6,8,10,12-hexaenoate	Generator

Chemical Formula

C₄₂H₅₈O₅

Average Molecular Weight

642.921

Monoisotopic Molecular Weight

642.428424968

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])COC(=O)C(\[H])=C(/[H])C1(C)OC1\C([H])=C(/[H])\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/c1-32(2)16-12-19-34(4)20-13-21-35(5)22-14-23-37(7)29-31-46-40(43)28-30-42(9)39(47-42)27-26-36(6)18-11-10-17-33(3)24-15-25-38(8)41(44)45/h10-11,15-18,20,22,24-30,39H,12-14,19,21,23,31H2,1-9H3,(H,44,45)/b11-10+,24-15+,27-26+,30-28+,33-17+,34-20+,35-22+,36-18+,37-29+,38-25+

InChI Key

IATCLIVOTLROCW-ZXJUSKQWSA-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	0.00031 g/L	ALOGPS
logP	8.65	ALOGPS
logP	10.91	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	207.79 m³·mol⁻¹	ChemAxon
Polarizability	78.97 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

HMDB0179920

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,12E)-2,6,11-trimethyl-13-{3-methyl-3-[(1E)-3-oxo-3-{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}prop-1-en-1-yl]oxiran-2-yl}trideca-2,4,6,8,10,12-hexaenoic acid (CFc000160328)

MOL for CFc000160328 ((2E,4E,6E,8E,10E,12E)-2,6,11-trimethyl-13-{3-methyl-3-[(1E)-3-oxo-3-{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}prop-1-en-1-yl]oxiran-2-yl}trideca-2,4,6,8,10,12-hexaenoic acid)

3D MOL for CFc000160328 ((2E,4E,6E,8E,10E,12E)-2,6,11-trimethyl-13-{3-methyl-3-[(1E)-3-oxo-3-{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}prop-1-en-1-yl]oxiran-2-yl}trideca-2,4,6,8,10,12-hexaenoic acid)

3D SDF for CFc000160328 ((2E,4E,6E,8E,10E,12E)-2,6,11-trimethyl-13-{3-methyl-3-[(1E)-3-oxo-3-{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}prop-1-en-1-yl]oxiran-2-yl}trideca-2,4,6,8,10,12-hexaenoic acid)

3D-SDF for CFc000160328 ((2E,4E,6E,8E,10E,12E)-2,6,11-trimethyl-13-{3-methyl-3-[(1E)-3-oxo-3-{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}prop-1-en-1-yl]oxiran-2-yl}trideca-2,4,6,8,10,12-hexaenoic acid)

PDB for CFc000160328 ((2E,4E,6E,8E,10E,12E)-2,6,11-trimethyl-13-{3-methyl-3-[(1E)-3-oxo-3-{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}prop-1-en-1-yl]oxiran-2-yl}trideca-2,4,6,8,10,12-hexaenoic acid)

3D PDB for CFc000160328 ((2E,4E,6E,8E,10E,12E)-2,6,11-trimethyl-13-{3-methyl-3-[(1E)-3-oxo-3-{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}prop-1-en-1-yl]oxiran-2-yl}trideca-2,4,6,8,10,12-hexaenoic acid)

SMILES for CFc000160328 ((2E,4E,6E,8E,10E,12E)-2,6,11-trimethyl-13-{3-methyl-3-[(1E)-3-oxo-3-{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}prop-1-en-1-yl]oxiran-2-yl}trideca-2,4,6,8,10,12-hexaenoic acid)

INCHI for CFc000160328 ((2E,4E,6E,8E,10E,12E)-2,6,11-trimethyl-13-{3-methyl-3-[(1E)-3-oxo-3-{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}prop-1-en-1-yl]oxiran-2-yl}trideca-2,4,6,8,10,12-hexaenoic acid)

Structure for CFc000160328 ((2E,4E,6E,8E,10E,12E)-2,6,11-trimethyl-13-{3-methyl-3-[(1E)-3-oxo-3-{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}prop-1-en-1-yl]oxiran-2-yl}trideca-2,4,6,8,10,12-hexaenoic acid)

3D Structure for CFc000160328 ((2E,4E,6E,8E,10E,12E)-2,6,11-trimethyl-13-{3-methyl-3-[(1E)-3-oxo-3-{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}prop-1-en-1-yl]oxiran-2-yl}trideca-2,4,6,8,10,12-hexaenoic acid)