ChemFOnt: Showing chemical card for 2-amino-3-(5-hydroxy-1H-indol-3-yl)-3-(sulfooxy)propanoic acid (CFc000139726)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:15:28 UTC

Chemfont ID

CFc000139726

Molecule Identification

Common Name

2-amino-3-(5-hydroxy-1H-indol-3-yl)-3-(sulfooxy)propanoic acid

Definition

2-amino-3-(5-hydroxy-1H-indol-3-yl)-3-(sulfooxy)propanoic acid belongs to the class of organic compounds known as serotonins. Serotonins are compounds containing a serotonin moiety, which consists of an indole that bears an aminoethyl a position 2 and a hydroxyl group at position 5. Based on a literature review very few articles have been published on 2-amino-3-(5-hydroxy-1H-indol-3-yl)-3-(sulfooxy)propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-3-(5-hydroxy-1H-indol-3-yl)-3-(sulfooxy)propanoate	Generator
2-Amino-3-(5-hydroxy-1H-indol-3-yl)-3-(sulphooxy)propanoate	Generator
2-Amino-3-(5-hydroxy-1H-indol-3-yl)-3-(sulphooxy)propanoic acid	Generator

Chemical Formula

C₁₁H₁₂N₂O₇S

Average Molecular Weight

316.28

Monoisotopic Molecular Weight

316.036521908

IUPAC Name

2-amino-3-(5-hydroxy-1H-indol-3-yl)-3-(sulfooxy)propanoic acid

Traditional Name

2-amino-3-(5-hydroxy-1H-indol-3-yl)-3-(sulfooxy)propanoic acid

CAS Registry Number

Not Available

SMILES

NC(C(OS(O)(=O)=O)C1=CNC2=C1C=C(O)C=C2)C(O)=O

InChI Identifier

InChI=1S/C11H12N2O7S/c12-9(11(15)16)10(20-21(17,18)19)7-4-13-8-2-1-5(14)3-6(7)8/h1-4,9-10,13-14H,12H2,(H,15,16)(H,17,18,19)

InChI Key

XTHXWQAJRMMEKI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as serotonins. Serotonins are compounds containing a serotonin moiety, which consists of an indole that bears an aminoethyl a position 2 and a hydroxyl group at position 5.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Tryptamines and derivatives

Direct Parent

Serotonins

Alternative Parents

Substituents

Serotonin
Alpha-amino acid
Alpha-amino acid or derivatives
3-alkylindole
Hydroxyindole
Indole
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Substituted pyrrole
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Benzenoid
Heteroaromatic compound
Organic sulfuric acid or derivatives
Pyrrole
Amino acid or derivatives
Amino acid
Azacycle
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Carbonyl group
Primary aliphatic amine
Organopnictogen compound
Hydrocarbon derivative
Amine
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.9 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-1	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	-1.8	ChemAxon
pKa (Strongest Basic)	8.48	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.94 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	69.38 m³·mol⁻¹	ChemAxon
Polarizability	27.91 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

HMDB0159318

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

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 2-amino-3-(5-hydroxy-1H-indol-3-yl)-3-(sulfooxy)propanoic acid (CFc000139726)

MOL for CFc000139726 (2-amino-3-(5-hydroxy-1H-indol-3-yl)-3-(sulfooxy)propanoic acid)

3D MOL for CFc000139726 (2-amino-3-(5-hydroxy-1H-indol-3-yl)-3-(sulfooxy)propanoic acid)

3D SDF for CFc000139726 (2-amino-3-(5-hydroxy-1H-indol-3-yl)-3-(sulfooxy)propanoic acid)

3D-SDF for CFc000139726 (2-amino-3-(5-hydroxy-1H-indol-3-yl)-3-(sulfooxy)propanoic acid)

PDB for CFc000139726 (2-amino-3-(5-hydroxy-1H-indol-3-yl)-3-(sulfooxy)propanoic acid)

3D PDB for CFc000139726 (2-amino-3-(5-hydroxy-1H-indol-3-yl)-3-(sulfooxy)propanoic acid)

SMILES for CFc000139726 (2-amino-3-(5-hydroxy-1H-indol-3-yl)-3-(sulfooxy)propanoic acid)

INCHI for CFc000139726 (2-amino-3-(5-hydroxy-1H-indol-3-yl)-3-(sulfooxy)propanoic acid)

Structure for CFc000139726 (2-amino-3-(5-hydroxy-1H-indol-3-yl)-3-(sulfooxy)propanoic acid)

3D Structure for CFc000139726 (2-amino-3-(5-hydroxy-1H-indol-3-yl)-3-(sulfooxy)propanoic acid)