Showing Compound Histidinyl-Cysteine (FDB098205)

Record Information

Version

1.0

Creation date

2020-04-03 16:44:59 UTC

Update date

2020-04-03 16:45:00 UTC

Primary ID

FDB098205

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Histidinyl-Cysteine

Description

2-{[2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-3-sulfanylpropanoic acid belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on 2-{[2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-3-sulfanylpropanoic acid.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-{[2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-3-sulfanylpropanoate	Generator
2-{[2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-3-sulphanylpropanoate	Generator
2-{[2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-3-sulphanylpropanoic acid	Generator
H-C Dipeptide	HMDB
HC Dipeptide	HMDB
His-cys	HMDB
Histidine cysteine dipeptide	HMDB
Histidine-cysteine dipeptide	HMDB
Histidinylcysteine	HMDB
L-Histidinyl-L-cysteine	HMDB

Showing 1 to 10 of 10 entries

Predicted Properties

Property	Value	Source
Water Solubility	1.05 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-4.9	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	3.04	ChemAxon
pKa (Strongest Basic)	9.42	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	124.59 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	63.6 m³·mol⁻¹	ChemAxon
Polarizability	25.35 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C9H14N4O3S

IUPAC name

2-{[2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-3-sulfanylpropanoic acid

InChI Identifier

InChI=1S/C9H14N4O3S/c10-6(1-5-2-11-4-12-5)8(14)13-7(3-17)9(15)16/h2,4,6-7,17H,1,3,10H2,(H,11,12)(H,13,14)(H,15,16)

InChI Key

MAJYPBAJPNUFPV-UHFFFAOYSA-N

Isomeric SMILES

NC(CC1=CN=CN1)C(O)=NC(CS)C(O)=O

Average Molecular Weight

258.297

Monoisotopic Molecular Weight

258.078661024

Classification

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Histidine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Cysteine or derivatives
Alpha-amino acid or derivatives
Imidazolyl carboxylic acid derivative
Aralkylamine
Fatty amide
Fatty acyl
Azole
Imidazole
Heteroaromatic compound
Secondary carboxylic acid amide
Carboxamide group
Amino acid
Amino acid or derivatives
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Carboxylic acid
Alkylthiol
Azacycle
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Primary amine
Carbonyl group
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Histidinyl-Cysteine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01q9-9530000000-47e4896e6f3b65bb5dc7	Spectrum
Predicted GC-MS	Histidinyl-Cysteine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00e9-6941000000-5c75aed99f282efe5ddb	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0btc-0590000000-9052cec16478a708adbf	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01ox-8930000000-d030001b2a954900a2dc	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01qc-9200000000-3801ef59ee491cb865e2	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-1190000000-ad0a9e689796e72a4425	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0079-4950000000-bf3e15be4477fad3471b	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-008i-9600000000-e318b48feda4a2d210ea	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0690000000-ac4811324ad9aea0ce0c	2021-10-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-6900000000-593d71e677807b05c8ca	2021-10-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03ea-9400000000-0884f6b157e9b91ae253	2021-10-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-05i9-0890000000-c2e22d3aa80d87ba4285	2021-10-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001c-7900000000-67a2bea7136526cc0c05	2021-10-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-1d557e3025585088d4bf	2021-10-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

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Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Histidinyl-Cysteine (FDB098205)

Structure for FDB098205 (Histidinyl-Cysteine)