ChemFOnt: Showing chemical card for 5,5'-diferulic acid (CFc000284108)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:37:59 UTC

Chemfont ID

CFc000284108

Molecule Identification

Common Name

5,5'-diferulic acid

Definition

(1S,2S,5S,7S,10R,11S,14R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl (9Z,12Z)-octadeca-9,12-dienoate belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. Based on a literature review very few articles have been published on (1S,2S,5S,7S,10R,11S,14R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl (9Z,12Z)-octadeca-9,12-dienoate.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(1S,2S,5S,7S,10R,11S,14R,15R)-14-[(2R,5R)-5,6-Dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-5-yl (9Z,12Z)-octadeca-9,12-dienoic acid	Generator

Chemical Formula

C₄₆H₈₀O₂

Average Molecular Weight

665.144

Monoisotopic Molecular Weight

664.615831816

IUPAC Name

(1S,2S,5S,7S,10R,11S,14R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl (9Z,12Z)-octadeca-9,12-dienoate

Traditional Name

(1S,2S,5S,7S,10R,11S,14R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl (9Z,12Z)-octadeca-9,12-dienoate

CAS Registry Number

None

SMILES

[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC(=O)O[C@@]1([H])CC[C@@]2(C)[C@@]([H])(CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@]([H])(C)CC[C@@]([H])(C)C(C)C)[C@@]4(C)CC[C@]23[H])C1

InChI Identifier

InChI=1S/C46H80O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h12-13,15-16,35-43H,8-11,14,17-34H2,1-7H3/b13-12-,16-15-/t36-,37-,38+,39+,40+,41-,42+,43+,45+,46-/m1/s1

InChI Key

IIQFKRBREITLMD-SXANICSDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Steroid esters

Alternative Parents

Substituents

Steroid ester
Octadecanoid
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0304592)

Food

Cereal and cereal product

Cereal

Cereal product

Cereals and cereal products (FooDB: FOOD00858)

Soy

Soy bean (FooDB: FOOD00085)

Herb and spice

Herb

Amaranth (FooDB: FOOD00288)
Teff (FooDB: FOOD00489)

Other seed

Quinoa (FooDB: FOOD00441)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	5.9e-06 g/L	ALOGPS
logP	10.11	ALOGPS
logP	14.89	ChemAxon
logS	-8	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	209.34 m³·mol⁻¹	ChemAxon
Polarizability	88.7 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0304592

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093532

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 5,5'-diferulic acid (CFc000284108)

MOL for CFc000284108 (5,5'-diferulic acid)

3D MOL for CFc000284108 (5,5'-diferulic acid)

3D SDF for CFc000284108 (5,5'-diferulic acid)

3D-SDF for CFc000284108 (5,5'-diferulic acid)

PDB for CFc000284108 (5,5'-diferulic acid)

3D PDB for CFc000284108 (5,5'-diferulic acid)

SMILES for CFc000284108 (5,5'-diferulic acid)

INCHI for CFc000284108 (5,5'-diferulic acid)

Structure for CFc000284108 (5,5'-diferulic acid)

3D Structure for CFc000284108 (5,5'-diferulic acid)