ChemFOnt: Showing chemical card for Humulinic acid B (CFc000333042)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:12:46 UTC

Chemfont ID

CFc000333042

Molecule Identification

Common Name

Humulinic acid B

Definition

Constituent of hops. Humulinic acid B is found in alcoholic beverages.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Humulinate a	Generator
(OC-6-11)-Hexakis(cyano-C)ferrate(4-)	HMDB
Hexacyanoferrate II	HMDB
Hexakis(cyano-kappac)-(OC-6-11)-ferrate(4-)	HMDB

Chemical Formula

C₁₅H₂₂O₄

Average Molecular Weight

266.3328

Monoisotopic Molecular Weight

266.151809192

IUPAC Name

3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)-2-(3-methylbutanoyl)cyclopent-2-en-1-one

Traditional Name

3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)-2-(3-methylbutanoyl)cyclopent-2-en-1-one

CAS Registry Number

24184-12-1

SMILES

CC(C)CC(=O)C1=C(O)C(O)C(CC=C(C)C)C1=O

InChI Identifier

InChI=1S/C15H22O4/c1-8(2)5-6-10-13(17)12(15(19)14(10)18)11(16)7-9(3)4/h5,9-10,14,18-19H,6-7H2,1-4H3

InChI Key

PPIJHFDNRWNWJU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as vinylogous acids. These are organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Vinylogous acids

Sub Class

Not Available

Direct Parent

Vinylogous acids

Alternative Parents

Substituents

Vinylogous acid
Cyclic ketone
Secondary alcohol
Ketone
Enol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB30104)

Food

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.29 g/L	ALOGPS
logP	1.82	ALOGPS
logP	2.4	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	1.78	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	75.17 m³·mol⁻¹	ChemAxon
Polarizability	29.64 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

HMDB0030104

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001902

KNApSAcK ID

Not Available

Chemspider ID

35013130

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 Humulinic acid B (CFc000333042)

MOL for CFc000333042 (Humulinic acid B)

3D MOL for CFc000333042 (Humulinic acid B)

3D SDF for CFc000333042 (Humulinic acid B)

3D-SDF for CFc000333042 (Humulinic acid B)

PDB for CFc000333042 (Humulinic acid B)

3D PDB for CFc000333042 (Humulinic acid B)

SMILES for CFc000333042 (Humulinic acid B)

INCHI for CFc000333042 (Humulinic acid B)

Structure for CFc000333042 (Humulinic acid B)

3D Structure for CFc000333042 (Humulinic acid B)