Showing Compound Lentinic acid (FDB017735)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:16 UTC

Update date

2019-11-26 03:15:08 UTC

Primary ID

FDB017735

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Lentinic acid

Description

Lentinic acid, also known as lentinate, 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. Lentinic acid has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make lentinic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Lentinic acid.

CAS Number

12705-98-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(Lentinic acid)	HMDB
(lentinic acid)	biospider
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
Lentinate	Generator

Showing 1 to 6 of 6 entries

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	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C12H22N2O10S4

IUPAC name

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

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

Isomeric SMILES

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

Average Molecular Weight

482.57

Monoisotopic Molecular Weight

482.015727694

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
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

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

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	C 29.87%; H 4.59%; N 5.80%; O 33.15%; S 26.58%	DFC
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	Lentinic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-002o-9654500000-c6a39358763aecc61882	Spectrum
Predicted GC-MS	Lentinic acid, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00lr-5510159000-9280689ea50494186529	Spectrum
Predicted GC-MS	Lentinic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0gbi-0004900000-9f45272bc4b733fef7ed	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0zg0-2349500000-a1614b9594faab98c9c2	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kni-5946000000-2b5e7f001bfcf8d12d82	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03fr-5240900000-a5a5943ebcf6da20039a	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9440000000-5b751914c4fb70f37d0c	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03kj-7791000000-69832186193af94daa28	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0001900000-36accf6228377a8995d8	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0019-9744300000-68d22cafd859360f5f01	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-9510000000-dc9a1556860852ae3716	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-08gi-0008900000-4de9d8e9f940958e2e9f	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-074i-1963000000-910ee21e09c62b5c6e87	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-08fr-3971000000-c2371210239478d9412e	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

297389

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

335576

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB38385

CRC / DFC (Dictionary of Food Compounds) ID

KZR51-T:KZR51-T

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

Common mushroom	Expected but not quantified	Not Available	DFC CODES
Oyster mushroom	Expected but not quantified	Not Available	DFC CODES

Showing 1 to 2 of 2 entries

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 Lentinic acid (FDB017735)

Structure for FDB017735 (Lentinic acid)