ContaminantDB: d-Tryptophan

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 06:03:36 UTC

Update Date

2016-11-09 01:15:59 UTC

Accession Number

CHEM019374

Identification

Common Name

d-Tryptophan

Class

Small Molecule

Description

The D-enantiomer of tryptophan.

Contaminant Sources

FooDB Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2R)-2-Amino-3-(1H-indol-3-yl)propanoic acid	ChEBI
(R)-Tryptophan	ChEBI
DTR	ChEBI
(2R)-2-Amino-3-(1H-indol-3-yl)propanoate	Generator
(+)-Tryptophan	HMDB
(R)-(+)-2-amino-3-(3-Indolyl)propionic acid	HMDB
(R)-2-amino-3-(3-Indolyl)propionic acid	HMDB
D-(+)-Tryptophan	HMDB
D-alpha-amino-3-Indolepropionic acid	HMDB
D-Tryptophane	HMDB
D-Trytophane	HMDB
delta-(+)-Tryptophan	HMDB
delta-alpha-amino-3-Indolepropionic acid	HMDB
delta-Tryptophane	HMDB
delta-Trytophane	HMDB
DL-Tryptophan	HMDB
H-D-TRP-OH	HMDB
H-delta-TRP-OH	HMDB
Tryptophan	HMDB

Chemical Formula

C₁₁H₁₂N₂O₂

Average Molecular Mass

204.225 g/mol

Monoisotopic Mass

204.090 g/mol

CAS Registry Number

153-94-6

IUPAC Name

(2R)-2-amino-3-(1H-indol-3-yl)propanoic acid

Traditional Name

D-tryptophan

SMILES

N[C@H](CC1=CNC2=CC=CC=C12)C(O)=O

InChI Identifier

InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1

InChI Key

QIVBCDIJIAJPQS-SECBINFHSA-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
Alpha-amino acid
Alpha-amino acid or derivatives
D-alpha-amino acid
3-alkylindole
Indole
Aralkylamine
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Amino acid or derivatives
Amino acid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Amine
Primary aliphatic amine
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Primary amine
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

D-alpha-amino acid (CHEBI:16296 )
tryptophan (CHEBI:16296 )
Other amino acids (C00525 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.36 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-1.1	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	2.54	ChemAxon
pKa (Strongest Basic)	9.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	79.11 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	56.2 m³·mol⁻¹	ChemAxon
Polarizability	21.17 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0560-4900000000-fa932bc4cffed0ca66b7	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00gl-7490000000-c8150f8039963f4eb7f7	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , negative	splash10-0gi0-4940000000-00a5a8140b79080185e6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , negative	splash10-0gi0-3940000000-321dc703abd716322faa	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-000j-0900000000-75b4d705a8e2930848e3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-000j-0900000000-5ce443f4be2efcf027ea	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-0uxr-1960000000-3944aa089c0be5dbd57a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-014i-0900000000-94061fd1f6b08445cdf3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 55V, Positive	splash10-014i-2900000000-38dfecc1b9b9268a08b0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0900000000-e2372bfee8fef603c90e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0gb9-0930000000-da94834297fcc5b3d3c5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 25V, Negative	splash10-0zfr-0890000000-0d359faeb8858c021feb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0900000000-e78172f4f27df232466e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0zfr-0790000000-b95264f9ab4278178457	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-0a4i-0900000000-e13b1ada6628c7f81fad	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Negative	splash10-014i-0900000000-93406e2cdb79770abc7d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0090000000-c73c9b49139319c80b18	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 65V, Negative	splash10-0udi-0690000000-4bf908b56440e171f545	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Negative	splash10-0udi-0190000000-dfe53dc7eb1d8480b67d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0900000000-78f68b1fae52ebe10593	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 95V, Negative	splash10-014i-1910000000-d9efdaa0c5d83afa0a30	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0920000000-48b0cf647bfaeff82749	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0900000000-ae69c675905bf421649d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0900000000-0189d8e97d18427f2b04	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-3290000000-670b28bfa8011e4915e0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9730000000-c2c5e2644b01d811fce0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9600000000-06c476c7e459db7aa6b4	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum