ChemFOnt: Showing chemical card for Achimillic acid B (CFc000336719)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:30:01 UTC

Chemfont ID

CFc000336719

Molecule Identification

Common Name

Achimillic acid B

Definition

Constituent of Achillea millefolium (yarrow). Achimillic acid B is found in herbs and spices.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Achimilate	Generator
3-[(2-Hydroxy-2-methyl-5-oxo-3-cyclopenten-1-ylidene)methyl]-2-methylene-6-oxoheptanoic acid, 9ci	HMDB
3-{[(1Z)-2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-ylidene]methyl}-2-methylidene-6-oxoheptanoate	HMDB
Achimillate b	Generator

Chemical Formula

C₁₅H₁₈O₅

Average Molecular Weight

278.3004

Monoisotopic Molecular Weight

278.115423686

IUPAC Name

3-{[(1Z)-2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-ylidene]methyl}-2-methylidene-6-oxoheptanoic acid

Traditional Name

3-{[(1Z)-2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-ylidene]methyl}-2-methylidene-6-oxoheptanoic acid

CAS Registry Number

157184-05-9

SMILES

CC(=O)CCC(\C=C1/C(=O)C=CC1(C)O)C(=C)C(O)=O

InChI Identifier

InChI=1S/C15H18O5/c1-9(16)4-5-11(10(2)14(18)19)8-12-13(17)6-7-15(12,3)20/h6-8,11,20H,2,4-5H2,1,3H3,(H,18,19)/b12-8+

InChI Key

ARZDSTJTDVJYCF-XYOKQWHBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Keto acids and derivatives

Sub Class

Medium-chain keto acids and derivatives

Direct Parent

Medium-chain keto acids and derivatives

Alternative Parents

Substituents

Medium-chain keto acid
Branched fatty acid
Hydroxy fatty acid
Fatty acyl
Unsaturated fatty acid
Tertiary alcohol
Ketone
Cyclic ketone
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Alcohol
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0037325)

Food

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.62 g/L	ALOGPS
logP	1.24	ALOGPS
logP	1.29	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	4.45	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.67 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	75 m³·mol⁻¹	ChemAxon
Polarizability	28.39 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0037325

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020566

KNApSAcK ID

C00054662

Chemspider ID

35014401

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752170

PDB ID

Not Available

ChEBI ID

174657

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Achimillic acid B (CFc000336719)

MOL for CFc000336719 (Achimillic acid B)

3D MOL for CFc000336719 (Achimillic acid B)

3D SDF for CFc000336719 (Achimillic acid B)

3D-SDF for CFc000336719 (Achimillic acid B)

PDB for CFc000336719 (Achimillic acid B)

3D PDB for CFc000336719 (Achimillic acid B)

SMILES for CFc000336719 (Achimillic acid B)

INCHI for CFc000336719 (Achimillic acid B)

Structure for CFc000336719 (Achimillic acid B)

3D Structure for CFc000336719 (Achimillic acid B)