Showing Compound Mytilin A (FDB018494)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:45 UTC

Update date

2019-11-26 03:16:14 UTC

Primary ID

FDB018494

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Mytilin A

Description

Mytilin A belongs to the class of organic compounds known as serine and derivatives. Serine and derivatives are compounds containing serine or a derivative thereof resulting from reaction of serine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Mytilin A has been detected, but not quantified in, mollusks. This could make mytilin a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Mytilin A.

CAS Number

73112-73-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-{[(1E)-3-[(carboxymethyl)amino]-5-hydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-ylidene]amino}-3-hydroxypropanoate	Generator
Mycosporin-gly-ser	HMDB
Mycosporin-Gly-Ser	db_source
N-[3-[(Carboxymethyl)amino]-5-hydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-ylidene]serine, 9ci	HMDB
N-[3-[(Carboxymethyl)amino]-5-hydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-ylidene]serine, 9CI	db_source
Shinorine	HMDB
Substance y	HMDB
Substance Y	db_source

Showing 1 to 8 of 8 entries

Predicted Properties

Property	Value	Source
Water Solubility	3.41 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-4.2	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	2.89	ChemAxon
pKa (Strongest Basic)	3.69	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	168.91 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	77.35 m³·mol⁻¹	ChemAxon
Polarizability	31.94 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C13H20N2O8

IUPAC name

2-{[(1E)-3-[(carboxymethyl)amino]-5-hydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-ylidene]amino}-3-hydroxypropanoic acid

InChI Identifier

InChI=1S/C13H20N2O8/c1-23-11-7(14-4-10(18)19)2-13(22,6-17)3-8(11)15-9(5-16)12(20)21/h9,14,16-17,22H,2-6H2,1H3,(H,18,19)(H,20,21)/b15-8+

InChI Key

WXEQFJUHQIGKNG-OVCLIPMQSA-N

Isomeric SMILES

COC1=C(CC(O)(CO)C\C1=N/C(CO)C(O)=O)NCC(O)=O

Average Molecular Weight

332.3065

Monoisotopic Molecular Weight

332.121965626

Classification

Description

Belongs to the class of organic compounds known as serine and derivatives. Serine and derivatives are compounds containing serine or a derivative thereof resulting from reaction of serine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Serine and derivatives

Alternative Parents

Substituents

Serine or derivatives
Alpha-amino acid
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Hydroxy acid
Azomethine
Secondary ketimine
Tertiary alcohol
Amino acid
Ketimine
Carboxylic acid
Secondary aliphatic amine
Enamine
Organic 1,3-dipolar compound
Secondary amine
Propargyl-type 1,3-dipolar organic compound
Imine
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Alcohol
Carbonyl group
Amine
Organonitrogen compound
Organooxygen compound
Primary alcohol
Organic oxygen compound
Organopnictogen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Animal

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 46.99%; H 6.07%; N 8.43%; O 38.52%	DFC
Melting Point	Mp 154-156° dec.	DFC
Optical Rotation	[a]19D -3.47	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Mytilin A, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0ug0-2494000000-041c24e3e329c581e2ff	Spectrum
Predicted GC-MS	Mytilin A, 5 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004i-1201059000-947ea24329ead2b7319e	Spectrum
Predicted GC-MS	Mytilin A, 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	splash10-0159-0069000000-daacd7451d136280c616	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014r-1091000000-4f9f7808e43affac7cd7	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-1000-6790000000-0baa371887ccd5971542	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0189000000-0a978e3138ceff2f82df	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05o0-0192000000-748e897378d9c2a335a6	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00g3-9550000000-d9352c8ca8f8596a1756	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0059000000-fdaecd1e34cf48042fde	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00c1-0391000000-887253b80d6f487e0114	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052b-3980000000-52d8a3e72432f4c70e0a	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0009000000-c45761d1b7743fe1b97e	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00p1-3093000000-7704833dac9fa7c67dec	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03dr-8291000000-552e4099a479c2793654	2021-09-25	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

HMDB39002

CRC / DFC (Dictionary of Food Compounds) ID

LLF12-R:LLF12-R

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

No data available in table

Showing 0 to 0 of 0 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 Mytilin A (FDB018494)

Structure for FDB018494 (Mytilin A)