ChemFOnt: Showing chemical card for 7Z,14Z-eicosadienoic acid (CFc000284271)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:38:17 UTC

Chemfont ID

CFc000284271

Molecule Identification

Common Name

7Z,14Z-eicosadienoic acid

Definition

(1S)-1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-6-ol belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole. Based on a literature review very few articles have been published on (1S)-1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-6-ol.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₂H₁₄N₂O

Average Molecular Weight

202.257

Monoisotopic Molecular Weight

202.110613079

IUPAC Name

(1S)-1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-6-ol

Traditional Name

(1S)-1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-6-ol

CAS Registry Number

None

SMILES

C[C@@H]1NCCC2=C1NC1=C2C=C(O)C=C1

InChI Identifier

InChI=1S/C12H14N2O/c1-7-12-9(4-5-13-7)10-6-8(15)2-3-11(10)14-12/h2-3,6-7,13-15H,4-5H2,1H3/t7-/m0/s1

InChI Key

GHKJDZJAHHVUTD-ZETCQYMHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Harmala alkaloids

Sub Class

Not Available

Direct Parent

Harmala alkaloids

Alternative Parents

Substituents

Harman
Beta-carboline
Pyridoindole
Hydroxyindole
3-alkylindole
Indole
Indole or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
Benzenoid
Heteroaromatic compound
Pyrrole
Organoheterocyclic compound
Azacycle
Secondary aliphatic amine
Secondary amine
Organooxygen compound
Organonitrogen compound
Amine
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0304755)

Food

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.53 g/L	ALOGPS
logP	1.57	ALOGPS
logP	1.21	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	9.71	ChemAxon
pKa (Strongest Basic)	9.03	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	48.05 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	59.98 m³·mol⁻¹	ChemAxon
Polarizability	22.66 Å³	ChemAxon
Number of Rings	3	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

HMDB0304755

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58818931

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71352753

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 7Z,14Z-eicosadienoic acid (CFc000284271)

MOL for CFc000284271 (7Z,14Z-eicosadienoic acid)

3D MOL for CFc000284271 (7Z,14Z-eicosadienoic acid)

3D SDF for CFc000284271 (7Z,14Z-eicosadienoic acid)

3D-SDF for CFc000284271 (7Z,14Z-eicosadienoic acid)

PDB for CFc000284271 (7Z,14Z-eicosadienoic acid)

3D PDB for CFc000284271 (7Z,14Z-eicosadienoic acid)

SMILES for CFc000284271 (7Z,14Z-eicosadienoic acid)

INCHI for CFc000284271 (7Z,14Z-eicosadienoic acid)

Structure for CFc000284271 (7Z,14Z-eicosadienoic acid)

3D Structure for CFc000284271 (7Z,14Z-eicosadienoic acid)