ContaminantDB: Lentinic acid

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

Record Information

Version

1.0

Creation Date

2016-05-26 02:52:57 UTC

Update Date

2016-11-09 01:19:19 UTC

Accession Number

CHEM031733

Identification

Common Name

Lentinic acid

Class

Small Molecule

Description

Lentinic acid is found in mushrooms. Lentinic acid is isolated from the mushroom Lentinus edodes.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Lentinate	Generator
(Lentinic acid)	HMDB
2-Amino-4-[(1-carboxy-2-methanesulfonylmethanesulfinylmethanesulfinylmethanesulfinylethyl)-C-hydroxycarbonimidoyl]butanoate	Generator
2-Amino-4-[(1-carboxy-2-methanesulphonylmethanesulphinylmethanesulphinylmethanesulphinylethyl)-C-hydroxycarbonimidoyl]butanoate	Generator
2-Amino-4-[(1-carboxy-2-methanesulphonylmethanesulphinylmethanesulphinylmethanesulphinylethyl)-C-hydroxycarbonimidoyl]butanoic acid	Generator

Chemical Formula

C₁₂H₂₂N₂O₁₀S₄

Average Molecular Mass

482.570 g/mol

Monoisotopic Mass

482.016 g/mol

CAS Registry Number

12705-98-5

IUPAC Name

2-amino-4-[(Z)-(1-carboxy-2-methanesulfonylmethanesulfinylmethanesulfinylmethanesulfinylethyl)-C-hydroxycarbonimidoyl]butanoic acid

Traditional Name

2-amino-4-[(Z)-(1-carboxy-2-methanesulfonylmethanesulfinylmethanesulfinylmethanesulfinylethyl)-C-hydroxycarbonimidoyl]butanoic acid

SMILES

CS(=O)(=O)CS(=O)CS(=O)CS(=O)CC(\N=C(/O)CCC(N)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C12H22N2O10S4/c1-28(23,24)7-27(22)6-26(21)5-25(20)4-9(12(18)19)14-10(15)3-2-8(13)11(16)17/h8-9H,2-7,13H2,1H3,(H,14,15)(H,16,17)(H,18,19)

InChI Key

YJXVNZXKWINDJO-UHFFFAOYSA-N

Chemical Taxonomy

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
Gamma-glutamyl alpha-amino acid
Glutamine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid
Alpha-amino acid or derivatives
Dicarboxylic acid or derivatives
Fatty amide
N-acyl-amine
Fatty acid
Fatty acyl
Sulfonyl
Sulfone
Secondary carboxylic acid amide
Amino acid or derivatives
Sulfoxide
Carboxamide group
Amino acid
Sulfinyl compound
Carboxylic acid
Hydrocarbon derivative
Organic oxygen compound
Primary aliphatic amine
Organopnictogen compound
Organic nitrogen compound
Organic oxide
Organonitrogen compound
Carbonyl group
Organooxygen compound
Organosulfur compound
Amine
Primary amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	10.6 g/L	ALOGPS
logP	-0.85	ALOGPS
logP	-7.7	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	1.39	ChemAxon
pKa (Strongest Basic)	9.34	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	218.56 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	103.68 m³·mol⁻¹	ChemAxon
Polarizability	44.84 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	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	splash10-002o-9654500000-c6a39358763aecc61882	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-00lr-5510159000-9280689ea50494186529	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0gbi-0004900000-9f45272bc4b733fef7ed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0zg0-2349500000-a1614b9594faab98c9c2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kni-5946000000-2b5e7f001bfcf8d12d82	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03fr-5240900000-a5a5943ebcf6da20039a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9440000000-5b751914c4fb70f37d0c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03kj-7791000000-69832186193af94daa28	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0001900000-36accf6228377a8995d8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0019-9744300000-68d22cafd859360f5f01	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-9510000000-dc9a1556860852ae3716	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-08gi-0008900000-4de9d8e9f940958e2e9f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-074i-1963000000-910ee21e09c62b5c6e87	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-08fr-3971000000-c2371210239478d9412e	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

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0038385

FooDB ID

FDB017735

Phenol Explorer ID

Not Available

KNApSAcK ID

C00056777

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

297389

ChEBI ID

Not Available

PubChem Compound ID

335576

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

Lentinic acid (CHEM031733)

Structure for CHEM031733: Lentinic acid