ChemFOnt: Showing chemical card for (2E,4E,6E,8E,10E,12E,14E,16E)-18-{[(2E,6Z)-7-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-8-hydroxy-3-methylocta-2,6-dien-1-yl]oxy}-2,6,11,15-tetramethyl-18-oxooctadeca-2,4,6,8,10,12,14,16-octaenoic acid (CFc000160312)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:48:49 UTC

Chemfont ID

CFc000160312

Molecule Identification

Common Name

(2E,4E,6E,8E,10E,12E,14E,16E)-18-{[(2E,6Z)-7-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-8-hydroxy-3-methylocta-2,6-dien-1-yl]oxy}-2,6,11,15-tetramethyl-18-oxooctadeca-2,4,6,8,10,12,14,16-octaenoic acid

Definition

(2E,4E,6E,8E,10E,12E,14E,16E)-18-{[(2E,6Z)-7-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-8-hydroxy-3-methylocta-2,6-dien-1-yl]oxy}-2,6,11,15-tetramethyl-18-oxooctadeca-2,4,6,8,10,12,14,16-octaenoic acid belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. Based on a literature review very few articles have been published on (2E,4E,6E,8E,10E,12E,14E,16E)-18-{[(2E,6Z)-7-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-8-hydroxy-3-methylocta-2,6-dien-1-yl]oxy}-2,6,11,15-tetramethyl-18-oxooctadeca-2,4,6,8,10,12,14,16-octaenoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2E,4E,6E,8E,10E,12E,14E,16E)-18-{[(2E,6Z)-7-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-8-hydroxy-3-methylocta-2,6-dien-1-yl]oxy}-2,6,11,15-tetramethyl-18-oxooctadeca-2,4,6,8,10,12,14,16-octaenoate	Generator

Chemical Formula

C₄₂H₅₈O₅

Average Molecular Weight

642.921

Monoisotopic Molecular Weight

642.428424968

IUPAC Name

(2E,4E,6E,8E,10E,12E,14E,16E)-18-{[(2E,6Z)-7-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-8-hydroxy-3-methylocta-2,6-dien-1-yl]oxy}-2,6,11,15-tetramethyl-18-oxooctadeca-2,4,6,8,10,12,14,16-octaenoic acid

Traditional Name

(2E,4E,6E,8E,10E,12E,14E,16E)-18-{[(2E,6Z)-7-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-8-hydroxy-3-methylocta-2,6-dien-1-yl]oxy}-2,6,11,15-tetramethyl-18-oxooctadeca-2,4,6,8,10,12,14,16-octaenoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C42H58O5/c1-33(2)16-11-19-36(5)23-14-26-40(32-43)27-15-24-38(7)30-31-47-41(44)29-28-37(6)21-12-20-34(3)17-9-10-18-35(4)22-13-25-39(8)42(45)46/h9-10,12-13,16-18,20-23,25,27-30,43H,11,14-15,19,24,26,31-32H2,1-8H3,(H,45,46)/b10-9+,20-12+,22-13+,29-28+,34-17+,35-18+,36-23+,37-21+,38-30+,39-25+,40-27-

InChI Key

IRJKRZKJAKQZHA-RFPNYDOXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Acyclic diterpenoids

Alternative Parents

Substituents

Acyclic diterpenoid
Octadecanoid
Long-chain fatty acid
Methyl-branched fatty acid
Hydroxy fatty acid
Fatty acid ester
Branched fatty acid
Fatty acyl
Unsaturated fatty acid
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00033 g/L	ALOGPS
logP	8.24	ALOGPS
logP	10.21	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	211.11 m³·mol⁻¹	ChemAxon
Polarizability	80.3 Å³	ChemAxon
Number of Rings	0	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

HMDB0179904

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,14E,16E)-18-{[(2E,6Z)-7-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-8-hydroxy-3-methylocta-2,6-dien-1-yl]oxy}-2,6,11,15-tetramethyl-18-oxooctadeca-2,4,6,8,10,12,14,16-octaenoic acid (CFc000160312)

MOL for CFc000160312 ((2E,4E,6E,8E,10E,12E,14E,16E)-18-{[(2E,6Z)-7-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-8-hydroxy-3-methylocta-2,6-dien-1-yl]oxy}-2,6,11,15-tetramethyl-18-oxooctadeca-2,4,6,8,10,12,14,16-octaenoic acid)

3D MOL for CFc000160312 ((2E,4E,6E,8E,10E,12E,14E,16E)-18-{[(2E,6Z)-7-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-8-hydroxy-3-methylocta-2,6-dien-1-yl]oxy}-2,6,11,15-tetramethyl-18-oxooctadeca-2,4,6,8,10,12,14,16-octaenoic acid)

3D SDF for CFc000160312 ((2E,4E,6E,8E,10E,12E,14E,16E)-18-{[(2E,6Z)-7-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-8-hydroxy-3-methylocta-2,6-dien-1-yl]oxy}-2,6,11,15-tetramethyl-18-oxooctadeca-2,4,6,8,10,12,14,16-octaenoic acid)

3D-SDF for CFc000160312 ((2E,4E,6E,8E,10E,12E,14E,16E)-18-{[(2E,6Z)-7-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-8-hydroxy-3-methylocta-2,6-dien-1-yl]oxy}-2,6,11,15-tetramethyl-18-oxooctadeca-2,4,6,8,10,12,14,16-octaenoic acid)

PDB for CFc000160312 ((2E,4E,6E,8E,10E,12E,14E,16E)-18-{[(2E,6Z)-7-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-8-hydroxy-3-methylocta-2,6-dien-1-yl]oxy}-2,6,11,15-tetramethyl-18-oxooctadeca-2,4,6,8,10,12,14,16-octaenoic acid)

3D PDB for CFc000160312 ((2E,4E,6E,8E,10E,12E,14E,16E)-18-{[(2E,6Z)-7-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-8-hydroxy-3-methylocta-2,6-dien-1-yl]oxy}-2,6,11,15-tetramethyl-18-oxooctadeca-2,4,6,8,10,12,14,16-octaenoic acid)

SMILES for CFc000160312 ((2E,4E,6E,8E,10E,12E,14E,16E)-18-{[(2E,6Z)-7-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-8-hydroxy-3-methylocta-2,6-dien-1-yl]oxy}-2,6,11,15-tetramethyl-18-oxooctadeca-2,4,6,8,10,12,14,16-octaenoic acid)

INCHI for CFc000160312 ((2E,4E,6E,8E,10E,12E,14E,16E)-18-{[(2E,6Z)-7-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-8-hydroxy-3-methylocta-2,6-dien-1-yl]oxy}-2,6,11,15-tetramethyl-18-oxooctadeca-2,4,6,8,10,12,14,16-octaenoic acid)

Structure for CFc000160312 ((2E,4E,6E,8E,10E,12E,14E,16E)-18-{[(2E,6Z)-7-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-8-hydroxy-3-methylocta-2,6-dien-1-yl]oxy}-2,6,11,15-tetramethyl-18-oxooctadeca-2,4,6,8,10,12,14,16-octaenoic acid)

3D Structure for CFc000160312 ((2E,4E,6E,8E,10E,12E,14E,16E)-18-{[(2E,6Z)-7-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-8-hydroxy-3-methylocta-2,6-dien-1-yl]oxy}-2,6,11,15-tetramethyl-18-oxooctadeca-2,4,6,8,10,12,14,16-octaenoic acid)