| Common Name |
Aspergillomarasmine A
| Description |
Aspergillomarasmine A is a metabolite of the cereal fungus (Aspergillus flavus), found only in young clituresAspergillomarasmine a belongs to the family of Alpha Amino Acids and Derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon)[1]. (Reference: [1] Amino Acid: http://en.wikipedia.org/wiki/Amino_acid).
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29450 (Aspergillomarasmine A)
| Synonyms |
| Value |
Source |
N-[2-(2-amino-2-Carboxyethyl)amino]-2-carboxyaspartic acid, 9ciHMDB
Toxin CHMDB
Toxin c (pyrenophora teres)HMDB
| Chemical Formlia |
C10H17N3O8
| Average Molecliar Weight |
307.2573
| Monoisotopic Molecliar Weight |
307.101564535
| IUPAC Name |
2-({2-[(2-amino-2-carboxyethyl)amino]-2-carboxyethyl}amino)butanedioic acid
| Traditional Name |
2-({2-[(2-amino-2-carboxyethyl)amino]-2-carboxyethyl}amino)butanedioic acid
| CAS Registry Number |
3484-65-9
| SMILES |
NC(CNC(CNC(CC(O)=O)C(O)=O)C(O)=O)C(O)=O
| InChI Identifier |
InChI=1S/C10H17N3O8/c11-4(8(16)17)2-12-6(10(20)21)3-13-5(9(18)19)1-7(14)15/h4-6,12-13H,1-3,11H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)
| InChI Key |
XFTWUNOVBCHBJR-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.
| Kingdom |
Organic compounds
| Super Class |
Organic acids and derivatives
| Class |
Carboxylic acids and derivatives
| Sub Class |
Tetracarboxylic acids and derivatives
| Direct Parent |
Tetracarboxylic acids and derivatives
| Alternative Parents |
Alpha amino acids
Amino fatty acids
Dialkylamines
Carboxylic acids
Monoalkylamines
Hydrocarbon derivatives
Carbonyl compounds
| Substituents |
Tetracarboxylic acid or derivatives
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid
Amino fatty acid
Fatty acyl
Secondary amine
Secondary aliphatic amine
Carboxylic acid
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Aliphatic acyclic compound
| Molecliar Framework |
Aliphatic acyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Cytoplasm
Extracellliar
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point230 – 236 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility4.8 mg/mLALOGPS
logP-3.3ALOGPS
logP-8.6ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)0.47ChemAxon
pKa (Strongest Basic)9.75ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area199.28 Å2ChemAxon
Rotatable Bond Count11ChemAxon
Refractivity63.64 m3·mol-1ChemAxon
Polarizability27.63 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Cytoplasm
Extracellliar
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000564
| KNApSAcK ID |
Not Available
| Chemspider ID |
8442678
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29450
| Metagene Link |
HMDB29450
| METLIN ID |
Not Available
| PubChem Compound |
10267199
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: IMR-1A
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 25762681
