1,6-Dioxaspiro(4.4)non-7-ene-2,3-dicarboxylic acid, 2-(carboxymethyl)-8-nonyl-9-oxo-
Grundinformationen
- CAS
149718-37-6- Standard-SMILES
CCCCCCCCCC1=COC2(CC(C(=O)O)C(CC(=O)O)(C(=O)O)O2)C1=O- InChIKey
LQLCHKHILFZNKF-UHFFFAOYSA-N- Summenformel
- C20H28O9
- Durchschnittliche Molmasse
- 412,4 g/mol
- Monoisotopische Masse
- 412,17333247
Überblick
Trachyspic acid is an oxaspiro compound that is 1,6-dioxaspiro[4.4]non-2-en-4-one substituted by a carboxymethyl group at position 2, carboxy groups at positions 2 and 3, an oxo group at position 9 and a nonyl group at position 8. Isolated from the culture broth of the fungus Talaromyces trachyspermus, it exhibits inhibitory activity against the enzyme heparanase. It has a role as an EC 3.2.1.166 (heparanase) inhibitor and a fungal metabolite. It is a tricarboxylic acid and an oxaspiro compound.
Namen und Bezeichner
- Bevorzugter Name
- 1,6-Dioxaspiro(4.4)non-7-ene-2,3-dicarboxylic acid, 2-(carboxymethyl)-8-nonyl-9-oxo-
- IUPAC
- 2-(carboxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylic acid
Namen und Synonyme
UNII-VJA25444QX1,6-Dioxaspiro(4.4)non-7-ene-2,3-dicarboxylic acid, 2-(carboxymethyl)-8-nonyl-9-oxo-SCHEMBL30045234Q15427873
Datenbank-Bezeichner
- CAS
149718-37-6- PubChem CID
- 9909587
- ChEBI
CHEBI:66260- Nikkaji
- J657.018F
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,1
- Polarare Oberfläche (TPSA)
- 147 Ų
- H-Brücken-Donoren
- 3
- H-Brücken-Akzeptoren
- 9
- Frei drehbare Bindungen
- 12
- Schwere Atome
- 29
- Formalladung
- 0
- Komplexität
- 698
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