ChemFOnt: Showing chemical card for Salsoline-1-carboxylate (CFc000008191)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:54:51 UTC

Chemfont ID

CFc000008191

Molecule Identification

Common Name

Salsoline-1-carboxylate

Definition

Salsoline-1-carboxylic acid is a intermidiate metabolite in the synthesis of Salsoline and it can be directly oxidized by certain enzyme. It can also be synthesized through another intermediate metabolite Salsolinol 1-carboxylate via Catechol O-methyltransferase.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Salsoline-1-carboxylic acid	Generator
1-Methyl-6-hydroxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid	HMDB
SLN-1C	HMDB
(1R)-6-Hydroxy-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylate	Generator

Chemical Formula

C₁₂H₁₅NO₄

Average Molecular Weight

237.2518

Monoisotopic Molecular Weight

237.100107973

IUPAC Name

(1R)-6-hydroxy-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid

Traditional Name

(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-2H-isoquinoline-1-carboxylic acid

CAS Registry Number

31758-50-6

SMILES

COC1=C(O)C=C2CCN[C@@](C)(C(O)=O)C2=C1

InChI Identifier

InChI=1S/C12H15NO4/c1-12(11(15)16)8-6-10(17-2)9(14)5-7(8)3-4-13-12/h5-6,13-14H,3-4H2,1-2H3,(H,15,16)/t12-/m1/s1

InChI Key

CJEFWISJWQNPSZ-GFCCVEGCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrahydroisoquinolines

Sub Class

Not Available

Direct Parent

Tetrahydroisoquinolines

Alternative Parents

Substituents

Alpha-amino acid
Alpha-amino acid or derivatives
Tetrahydroisoquinoline
Anisole
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Benzenoid
Amino acid or derivatives
Carboxylic acid salt
Amino acid
Monocarboxylic acid or derivatives
Ether
Secondary amine
Carboxylic acid
Secondary aliphatic amine
Carboxylic acid derivative
Azacycle
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic zwitterion
Organic salt
Carbonyl group
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0013067)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.61 g/L	ALOGPS
logP	-0.54	ALOGPS
logP	-1.2	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	1.23	ChemAxon
pKa (Strongest Basic)	8.92	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	78.79 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	61.6 m³·mol⁻¹	ChemAxon
Polarizability	24.02 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

HMDB0013067

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029279

KNApSAcK ID

Not Available

Chemspider ID

5367184

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6999659

PDB ID

Not Available

ChEBI ID

174215

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Salsoline-1-carboxylate (CFc000008191)

MOL for CFc000008191 (Salsoline-1-carboxylate)

3D MOL for CFc000008191 (Salsoline-1-carboxylate)

3D SDF for CFc000008191 (Salsoline-1-carboxylate)

3D-SDF for CFc000008191 (Salsoline-1-carboxylate)

PDB for CFc000008191 (Salsoline-1-carboxylate)

3D PDB for CFc000008191 (Salsoline-1-carboxylate)

SMILES for CFc000008191 (Salsoline-1-carboxylate)

INCHI for CFc000008191 (Salsoline-1-carboxylate)

Structure for CFc000008191 (Salsoline-1-carboxylate)

3D Structure for CFc000008191 (Salsoline-1-carboxylate)