ChemFOnt: Showing chemical card for (2Z,4E,6E,10Z,12E)-2,7,11-trimethyl-13-[2,2,6-trimethyl-4-(sulfooxy)-7-oxabicyclo[4.1.0]heptan-1-yl]trideca-2,4,6,8,10,12-hexaenoic acid (CFc000162679)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:52:57 UTC

Chemfont ID

CFc000162679

Molecule Identification

Common Name

(2Z,4E,6E,10Z,12E)-2,7,11-trimethyl-13-[2,2,6-trimethyl-4-(sulfooxy)-7-oxabicyclo[4.1.0]heptan-1-yl]trideca-2,4,6,8,10,12-hexaenoic acid

Definition

(2Z,4E,6E,10Z,12E)-2,7,11-trimethyl-13-[2,2,6-trimethyl-4-(sulfooxy)-7-oxabicyclo[4.1.0]heptan-1-yl]trideca-2,4,6,8,10,12-hexaenoic 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 (2Z,4E,6E,10Z,12E)-2,7,11-trimethyl-13-[2,2,6-trimethyl-4-(sulfooxy)-7-oxabicyclo[4.1.0]heptan-1-yl]trideca-2,4,6,8,10,12-hexaenoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2Z,4E,6E,10Z,12E)-2,7,11-Trimethyl-13-[2,2,6-trimethyl-4-(sulfooxy)-7-oxabicyclo[4.1.0]heptan-1-yl]trideca-2,4,6,8,10,12-hexaenoate	Generator
(2Z,4E,6E,10Z,12E)-2,7,11-Trimethyl-13-[2,2,6-trimethyl-4-(sulphooxy)-7-oxabicyclo[4.1.0]heptan-1-yl]trideca-2,4,6,8,10,12-hexaenoate	Generator
(2Z,4E,6E,10Z,12E)-2,7,11-Trimethyl-13-[2,2,6-trimethyl-4-(sulphooxy)-7-oxabicyclo[4.1.0]heptan-1-yl]trideca-2,4,6,8,10,12-hexaenoic acid	Generator

Chemical Formula

C₂₅H₃₄O₇S

Average Molecular Weight

478.6

Monoisotopic Molecular Weight

478.202524609

IUPAC Name

(2Z,4E,6E,8E,10Z,12E)-2,7,11-trimethyl-13-[2,2,6-trimethyl-4-(sulfooxy)-7-oxabicyclo[4.1.0]heptan-1-yl]trideca-2,4,6,8,10,12-hexaenoic acid

Traditional Name

(2Z,4E,6E,8E,10Z,12E)-2,7,11-trimethyl-13-[2,2,6-trimethyl-4-(sulfooxy)-7-oxabicyclo[4.1.0]heptan-1-yl]trideca-2,4,6,8,10,12-hexaenoic acid

CAS Registry Number

Not Available

SMILES

[H]/C(=C(/[H])\C(\[H])=C(\C)C(O)=O)/C(/[H])=C(\C)C([H])=C([H])C(\[H])=C(\C)/C(/[H])=C(\[H])C12OC1(C)CC(CC2(C)C)OS(O)(=O)=O

InChI Identifier

InChI=1S/C25H34O7S/c1-18(10-7-8-13-20(3)22(26)27)11-9-12-19(2)14-15-25-23(4,5)16-21(31-33(28,29)30)17-24(25,6)32-25/h7-15,21H,16-17H2,1-6H3,(H,26,27)(H,28,29,30)/b8-7+,11-9+,15-14+,18-10+,19-12-,20-13-

InChI Key

WGTQSVMDKKNGSM-OZHPPTOFSA-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
Long-chain fatty acid
Sulfated fatty acid
Methyl-branched fatty acid
Oxepane
Heterocyclic fatty acid
Epoxy fatty acid
Branched fatty acid
Fatty acyl
Fatty acid
Sulfuric acid ester
Alkyl sulfate
Unsaturated fatty acid
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0012 g/L	ALOGPS
logP	2.57	ALOGPS
logP	4.59	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	113.43 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	133.13 m³·mol⁻¹	ChemAxon
Polarizability	52.84 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0182271

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 (2Z,4E,6E,10Z,12E)-2,7,11-trimethyl-13-[2,2,6-trimethyl-4-(sulfooxy)-7-oxabicyclo[4.1.0]heptan-1-yl]trideca-2,4,6,8,10,12-hexaenoic acid (CFc000162679)

MOL for CFc000162679 ((2Z,4E,6E,10Z,12E)-2,7,11-trimethyl-13-[2,2,6-trimethyl-4-(sulfooxy)-7-oxabicyclo[4.1.0]heptan-1-yl]trideca-2,4,6,8,10,12-hexaenoic acid)

3D MOL for CFc000162679 ((2Z,4E,6E,10Z,12E)-2,7,11-trimethyl-13-[2,2,6-trimethyl-4-(sulfooxy)-7-oxabicyclo[4.1.0]heptan-1-yl]trideca-2,4,6,8,10,12-hexaenoic acid)

3D SDF for CFc000162679 ((2Z,4E,6E,10Z,12E)-2,7,11-trimethyl-13-[2,2,6-trimethyl-4-(sulfooxy)-7-oxabicyclo[4.1.0]heptan-1-yl]trideca-2,4,6,8,10,12-hexaenoic acid)

3D-SDF for CFc000162679 ((2Z,4E,6E,10Z,12E)-2,7,11-trimethyl-13-[2,2,6-trimethyl-4-(sulfooxy)-7-oxabicyclo[4.1.0]heptan-1-yl]trideca-2,4,6,8,10,12-hexaenoic acid)

PDB for CFc000162679 ((2Z,4E,6E,10Z,12E)-2,7,11-trimethyl-13-[2,2,6-trimethyl-4-(sulfooxy)-7-oxabicyclo[4.1.0]heptan-1-yl]trideca-2,4,6,8,10,12-hexaenoic acid)

3D PDB for CFc000162679 ((2Z,4E,6E,10Z,12E)-2,7,11-trimethyl-13-[2,2,6-trimethyl-4-(sulfooxy)-7-oxabicyclo[4.1.0]heptan-1-yl]trideca-2,4,6,8,10,12-hexaenoic acid)

SMILES for CFc000162679 ((2Z,4E,6E,10Z,12E)-2,7,11-trimethyl-13-[2,2,6-trimethyl-4-(sulfooxy)-7-oxabicyclo[4.1.0]heptan-1-yl]trideca-2,4,6,8,10,12-hexaenoic acid)

INCHI for CFc000162679 ((2Z,4E,6E,10Z,12E)-2,7,11-trimethyl-13-[2,2,6-trimethyl-4-(sulfooxy)-7-oxabicyclo[4.1.0]heptan-1-yl]trideca-2,4,6,8,10,12-hexaenoic acid)

Structure for CFc000162679 ((2Z,4E,6E,10Z,12E)-2,7,11-trimethyl-13-[2,2,6-trimethyl-4-(sulfooxy)-7-oxabicyclo[4.1.0]heptan-1-yl]trideca-2,4,6,8,10,12-hexaenoic acid)

3D Structure for CFc000162679 ((2Z,4E,6E,10Z,12E)-2,7,11-trimethyl-13-[2,2,6-trimethyl-4-(sulfooxy)-7-oxabicyclo[4.1.0]heptan-1-yl]trideca-2,4,6,8,10,12-hexaenoic acid)