Aureusamine A
Grundinformationen
- CAS
1244033-70-2- Standard-SMILES
CC(C)c1ncc(Cc2ccc(O)cc2)[nH]c1=O- InChIKey
OVNQNQOVBVQZCE-UHFFFAOYSA-N- Summenformel
- C14H16N2O2
- Durchschnittliche Molmasse
- 244,29 g/mol
Überblick
Tyrvalin is a member of the class of pyrazinones that is pyrazin-2(1H)-one substituted by an isopropyl and (4-hydroxyphenyl)methyl groups at positions 3 and 6, respectively. It is a natural product found in Staphylococcus aureus. It has a role as a bacterial metabolite. It is a pyrazinone and a member of phenols.
Namen und Bezeichner
- Bevorzugter Name
- Aureusamine A
- IUPAC
- 6-[(4-hydroxyphenyl)methyl]-3-propan-2-yl-1H-pyrazin-2-one
- Englischer Name
- AureusiMine A
- Summenformel
- C14H16N2O2
- Molmasse
- 244.29
Namen und Synonyme
Aureusimine A1244033-70-2Aureusamine AtyrvalinCHEBI:1673196-(4-hydroxybenzyl)-3-(propan-2-yl)pyrazin-2(1H)-oneRefChem:1156386-[(4-hydroxyphenyl)methyl]-3-(propan-2-yl)-1,2-dihydropyrazin-2-one6-[(4-hydroxyphenyl)methyl]-3-propan-2-yl-1H-pyrazin-2-one6-[(4-Hydroxyphenyl)methyl]-3-(1-methylethyl)-2(1H)-pyrazinone; Tyrvalin;CHEMBL5594167SCHEMBL21707884
Weitere Namen anzeigen
2(1H)-Pyrazinone, 6-[(4-hydroxyphenyl)methyl]-3-(1-methylethyl)-
UZB033706-(4-hydroxybenzyl)-3-isopropylpyrazin-2(1H)-one6-[(4-hydroxyphenyl)methyl]-3-isopropyl-1H-pyrazin-2-one6-[(4-hydroxyphenyl)methyl]-3-(1-methylethyl)-2(1H)-pyrazinone6-[(4-hydroxyphenyl)methyl]-3-(propan-2-yl)pyrazin-2(1H)-one
Datenbank-Bezeichner
- CAS
1244033-70-2- ChEMBL
CHEMBL5594167- ChEBI
CHEBI:167319- Nikkaji
- J2.864.411F
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,9
- Polarare Oberfläche (TPSA)
- 61,7 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 18
- Formalladung
- 0
- Komplexität
- 377
Physikochemische Eigenschaften
- Schmelzpunkt
- 213 · 213-215°C
- storage temp.
- Refrigerator
- Löslichkeit
- DMSO (Slightly), Methanol (Slightly)
- Aggregatzustand
- Solid
- Farbe
- White to Pale Yellow
Chemie und Industrie
Anwendungen
VerwendenAureusimine A is a novel small molecule produced by a non-ribosomal peptide synthetase (NRPS) and is present in every virulent strain of S. aureus and Methicillin resistant S. aureus (MRSA) and GeneChip data shows upregulation under conditions suggestive that it is an important virulence factor.
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