ChemFOnt: Showing chemical card for 2-hydroxy-3-(6-hydroxy-1H-indol-3-yl)propanoic acid (CFc000161388)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:50:37 UTC

Chemfont ID

CFc000161388

Molecule Identification

Common Name

2-hydroxy-3-(6-hydroxy-1H-indol-3-yl)propanoic acid

Definition

6-hydroxyindolelactic acid belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. Indolyl carboxylic acids and derivatives are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring. Based on a literature review a significant number of articles have been published on 6-hydroxyindolelactic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-Hydroxyindole-3-lactic acid	ChEBI
6-Hydroxyindole-3-lactate	Generator
6-Hydroxyindolelactate	Generator
6-Hydroxyindolelactic acid	ChEBI
3-(6-Hydroxyindol-3-yl)lactate	Generator

Chemical Formula

C₁₁H₁₁NO₄

Average Molecular Weight

221.212

Monoisotopic Molecular Weight

221.068807838

IUPAC Name

2-hydroxy-3-(6-hydroxy-1H-indol-3-yl)propanoic acid

Traditional Name

6-hydroxyindolelactate

CAS Registry Number

Not Available

SMILES

OC(CC1=CNC2=C1C=CC(O)=C2)C(O)=O

InChI Identifier

InChI=1S/C11H11NO4/c13-7-1-2-8-6(3-10(14)11(15)16)5-12-9(8)4-7/h1-2,4-5,10,12-14H,3H2,(H,15,16)

InChI Key

QVXYTCLWWRPFPW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. Indolyl carboxylic acids and derivatives are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolyl carboxylic acids and derivatives

Direct Parent

Indolyl carboxylic acids and derivatives

Alternative Parents

Substituents

Indolyl carboxylic acid derivative
Hydroxyindole
3-alkylindole
Indole
1-hydroxy-2-unsubstituted benzenoid
Alpha-hydroxy acid
Hydroxy acid
Substituted pyrrole
Benzenoid
Pyrrole
Heteroaromatic compound
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Azacycle
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

2-hydroxy monocarboxylic acid (CHEBI:36665 )

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.53 g/L	ALOGPS
logP	1.15	ALOGPS
logP	0.98	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	3.77	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	93.55 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	56.53 m³·mol⁻¹	ChemAxon
Polarizability	21.73 Å³	ChemAxon
Number of Rings	2	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

HMDB0180980

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

389621

KEGG Compound ID

C05657

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440750

PDB ID

Not Available

ChEBI ID

36665

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-hydroxy-3-(6-hydroxy-1H-indol-3-yl)propanoic acid (CFc000161388)

MOL for CFc000161388 (2-hydroxy-3-(6-hydroxy-1H-indol-3-yl)propanoic acid)

3D MOL for CFc000161388 (2-hydroxy-3-(6-hydroxy-1H-indol-3-yl)propanoic acid)

3D SDF for CFc000161388 (2-hydroxy-3-(6-hydroxy-1H-indol-3-yl)propanoic acid)

3D-SDF for CFc000161388 (2-hydroxy-3-(6-hydroxy-1H-indol-3-yl)propanoic acid)

PDB for CFc000161388 (2-hydroxy-3-(6-hydroxy-1H-indol-3-yl)propanoic acid)

3D PDB for CFc000161388 (2-hydroxy-3-(6-hydroxy-1H-indol-3-yl)propanoic acid)

SMILES for CFc000161388 (2-hydroxy-3-(6-hydroxy-1H-indol-3-yl)propanoic acid)

INCHI for CFc000161388 (2-hydroxy-3-(6-hydroxy-1H-indol-3-yl)propanoic acid)

Structure for CFc000161388 (2-hydroxy-3-(6-hydroxy-1H-indol-3-yl)propanoic acid)

3D Structure for CFc000161388 (2-hydroxy-3-(6-hydroxy-1H-indol-3-yl)propanoic acid)