ChemFOnt: Showing chemical card for (2E)-3-{2-methyl-3-[(1Z,3E,5E,7Z,9E,11Z,13Z)-3,8,12-trimethyl-15-oxo-15-{[(2E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}pentadeca-1,3,5,7,9,11,13-heptaen-1-yl]oxiran-2-yl}prop-2-enoic acid (CFc000154595)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:39:32 UTC

Chemfont ID

CFc000154595

Molecule Identification

Common Name

Definition

(2E)-3-{2-methyl-3-[(1Z,3E,5E,7Z,9E,11Z,13Z)-3,8,12-trimethyl-15-oxo-15-{[(2E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}pentadeca-1,3,5,7,9,11,13-heptaen-1-yl]oxiran-2-yl}prop-2-enoic acid belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review very few articles have been published on (2E)-3-{2-methyl-3-[(1Z,3E,5E,7Z,9E,11Z,13Z)-3,8,12-trimethyl-15-oxo-15-{[(2E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}pentadeca-1,3,5,7,9,11,13-heptaen-1-yl]oxiran-2-yl}prop-2-enoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2E)-3-{2-methyl-3-[(1Z,3E,5E,7Z,9E,11Z,13Z)-3,8,12-trimethyl-15-oxo-15-{[(2E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}pentadeca-1,3,5,7,9,11,13-heptaen-1-yl]oxiran-2-yl}prop-2-enoate	Generator

Chemical Formula

C₄₄H₆₀O₅

Average Molecular Weight

668.959

Monoisotopic Molecular Weight

668.444075032

IUPAC Name

(2E)-3-{2-methyl-3-[(1Z,3E,5E,7Z,9E,11Z,13Z)-3,8,12-trimethyl-15-oxo-15-{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}pentadeca-1,3,5,7,9,11,13-heptaen-1-yl]oxiran-2-yl}prop-2-enoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C44H60O5/c1-34(2)16-12-19-36(4)21-13-22-37(5)23-15-25-40(8)31-33-48-43(47)29-27-39(7)24-14-20-35(3)17-10-11-18-38(6)26-28-41-44(9,49-41)32-30-42(45)46/h10-11,14,16-18,20-21,23-24,26-32,41H,12-13,15,19,22,25,33H2,1-9H3,(H,45,46)/b11-10+,20-14+,28-26-,29-27-,32-30+,35-17-,36-21+,37-23+,38-18+,39-24-,40-31+

InChI Key

GVTQOJNOCLDODJ-FUVNRKGUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Fatty alcohol ester
Fatty acid ester
Epoxy fatty acid
Fatty acyl
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

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	8.86	ALOGPS
logP	11.28	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	4.69	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	22	ChemAxon
Refractivity	218.03 m³·mol⁻¹	ChemAxon
Polarizability	82.5 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

HMDB0174187

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)-3-{2-methyl-3-[(1Z,3E,5E,7Z,9E,11Z,13Z)-3,8,12-trimethyl-15-oxo-15-{[(2E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}pentadeca-1,3,5,7,9,11,13-heptaen-1-yl]oxiran-2-yl}prop-2-enoic acid (CFc000154595)

MOL for CFc000154595 ((2E)-3-{2-methyl-3-[(1Z,3E,5E,7Z,9E,11Z,13Z)-3,8,12-trimethyl-15-oxo-15-{[(2E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}pentadeca-1,3,5,7,9,11,13-heptaen-1-yl]oxiran-2-yl}prop-2-enoic acid)

3D MOL for CFc000154595 ((2E)-3-{2-methyl-3-[(1Z,3E,5E,7Z,9E,11Z,13Z)-3,8,12-trimethyl-15-oxo-15-{[(2E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}pentadeca-1,3,5,7,9,11,13-heptaen-1-yl]oxiran-2-yl}prop-2-enoic acid)

3D SDF for CFc000154595 ((2E)-3-{2-methyl-3-[(1Z,3E,5E,7Z,9E,11Z,13Z)-3,8,12-trimethyl-15-oxo-15-{[(2E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}pentadeca-1,3,5,7,9,11,13-heptaen-1-yl]oxiran-2-yl}prop-2-enoic acid)

3D-SDF for CFc000154595 ((2E)-3-{2-methyl-3-[(1Z,3E,5E,7Z,9E,11Z,13Z)-3,8,12-trimethyl-15-oxo-15-{[(2E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}pentadeca-1,3,5,7,9,11,13-heptaen-1-yl]oxiran-2-yl}prop-2-enoic acid)

PDB for CFc000154595 ((2E)-3-{2-methyl-3-[(1Z,3E,5E,7Z,9E,11Z,13Z)-3,8,12-trimethyl-15-oxo-15-{[(2E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}pentadeca-1,3,5,7,9,11,13-heptaen-1-yl]oxiran-2-yl}prop-2-enoic acid)

3D PDB for CFc000154595 ((2E)-3-{2-methyl-3-[(1Z,3E,5E,7Z,9E,11Z,13Z)-3,8,12-trimethyl-15-oxo-15-{[(2E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}pentadeca-1,3,5,7,9,11,13-heptaen-1-yl]oxiran-2-yl}prop-2-enoic acid)

SMILES for CFc000154595 ((2E)-3-{2-methyl-3-[(1Z,3E,5E,7Z,9E,11Z,13Z)-3,8,12-trimethyl-15-oxo-15-{[(2E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}pentadeca-1,3,5,7,9,11,13-heptaen-1-yl]oxiran-2-yl}prop-2-enoic acid)

INCHI for CFc000154595 ((2E)-3-{2-methyl-3-[(1Z,3E,5E,7Z,9E,11Z,13Z)-3,8,12-trimethyl-15-oxo-15-{[(2E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}pentadeca-1,3,5,7,9,11,13-heptaen-1-yl]oxiran-2-yl}prop-2-enoic acid)

Structure for CFc000154595 ((2E)-3-{2-methyl-3-[(1Z,3E,5E,7Z,9E,11Z,13Z)-3,8,12-trimethyl-15-oxo-15-{[(2E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}pentadeca-1,3,5,7,9,11,13-heptaen-1-yl]oxiran-2-yl}prop-2-enoic acid)

3D Structure for CFc000154595 ((2E)-3-{2-methyl-3-[(1Z,3E,5E,7Z,9E,11Z,13Z)-3,8,12-trimethyl-15-oxo-15-{[(2E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}pentadeca-1,3,5,7,9,11,13-heptaen-1-yl]oxiran-2-yl}prop-2-enoic acid)