Grundinformationen
- Standard-SMILES
O=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1- InChIKey
FPWMCUPFBRFMLH-UHFFFAOYSA-N- Summenformel
- C10H10O6
- Durchschnittliche Molmasse
- 226,18 g/mol
- Monoisotopische Masse
- 226,04773804
Überblick
Prephenic acid is an oxo dicarboxylic acid that consists of 4-hydroxycyclohexa-2,5-diene-1-carboxylic acid substituted by a 2-carboxy-2-oxoethyl group at position 1. It has a role as a plant metabolite and an Escherichia coli metabolite. It is a conjugate acid of a (1s,4s)-prephenate(2-) and a prephenate(2-).
Namen und Bezeichner
- Bevorzugter Name
- 1-Carboxy-4-hydroxy-alpha-oxo-2,5-cyclohexadiene-1-propanoic acid
- IUPAC
- 1-(2-carboxy-2-oxoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid
- Englischer Name
- prephenic acid
- Summenformel
- C10H10O6
- Molmasse
- 226.18
Namen und Synonyme
prephenate126-49-81-carboxy-4-hydroxy-alpha-oxo-2,5-cyclohexadiene-1-propanoic acidRefChem:907541Prephenic acid1-Carboxy-4-hydroxy-2,5-cyclohexadiene-1-pyruvic acidPrephenic acid, ciscis-prephenic acid1-(2-carboxy-2-oxoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid(1s,4s)-prephenic acidZ66B98Z97Icis-1-Carboxy-4-hydroxy-alpha-oxo-2,5-cyclohexadiene-1-propanoic acid
Weitere Namen anzeigen
α-Oxo-1-carboxy-4-hydroxy-2,5-cyclohexadiene-1β-propanoic acid2,5-Cyclohexadiene-1-propanoic acid, 1-carboxy-4-hydroxy-α-oxo-
87664-40-22,5-Cyclohexadiene-1-propanoic acid, 1-carboxy-4-hydroxy-alpha-oxo-(1s,4s)-1-(2-carboxy-2-oxoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acidPREcis-1-(2-carboxy-2-oxoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acidPrephenic acid [MI]UNII-Z66B98Z97Ibmse000108
Datenbank-Bezeichner
- CAS
126-49-8、87664-40-2- PubChem CID
- 1028
- DTXSID
DTXSID60894109- ChEBI
CHEBI:16666- UNII
- Z66B98Z97I
- Nikkaji
- J38.009A、J598.335E
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -0,5
- Polarare Oberfläche (TPSA)
- 112 Ų
- H-Brücken-Donoren
- 3
- H-Brücken-Akzeptoren
- 6
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 16
- Formalladung
- 0
- Komplexität
- 378
Experimentelle und physikochemische Eigenschaften
DrugsPharmaceuticals -> Listed in ZINC15
Collision Cross Section155 Ų [M+Na]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
Physikochemische Eigenschaften
- Siedepunkt
- 482.6 · 482.6±45.0 °C(Predicted)
- Dichte
- 1.543 · 1.543±0.06 g/cm3(Predicted)
- pka
- 2.48 · 2.48±0.54(Predicted)
Chemie und Industrie
Ergänzende Hinweise
DefinitionChEBI: An oxo dicarboxylic acid that consists of 4-hydroxycyclohexa-2,5-diene-1-carboxylic acid substituted by a 2-carboxy-2-oxoethyl group at position 1.
Zugehörige Reaktionen
2
Verknüpfte Notizen
Wird geladen…