3-Carboxy-2,3-didesoxy-1-hydroxypropan-1,2,3-tricarbonsure
Isocitric Acid
Grundinformationen
- CAS
320-77-4- Standard-SMILES
O=C(O)CC(C(=O)O)C(O)C(=O)O- InChIKey
ODBLHEXUDAPZAU-UHFFFAOYSA-N- Summenformel
- C6H8O7
- Durchschnittliche Molmasse
- 192,12 g/mol
- Monoisotopische Masse
- 192,02700259
Überblick
Isocitric acid is a tricarboxylic acid that is propan-1-ol with a hydrogen at each of the 3 carbon positions replaced by a carboxy group. It has a role as a fundamental metabolite. It is a tricarboxylic acid and a secondary alcohol. It is a conjugate acid of an isocitrate(1-).
Namen und Bezeichner
- Bevorzugter Name
- Isocitric Acid
- IUPAC
- 1-hydroxypropane-1,2,3-tricarboxylic acid
- Lokaler Name
- 3-Carboxy-2,3-didesoxy-1-hydroxypropan-1,2,3-tricarbonsure
- Englischer Name
- 3-carboxy-2,3-dideoxy-1-hydroxypropan-1,2,3-tricarboxylic acid
- Summenformel
- C6H8O7
- Molmasse
- 192.12
Namen und Synonyme
isocitric acid320-77-41-Hydroxypropane-1,2,3-tricarboxylic acid3-carboxy-2,3-dideoxypentaric acid1-Hydroxytricarballylic acid9RW6G5D4MQCHEBI:30887DTXSID10415742RefChem:923656DTXCID40366591206-282-3isocitrate
Weitere Namen anzeigen
isocitricaci3-carboxy-2-hydroxypentane-1,5-dioic acid
DL-Isocitric acid3-Carboxy-2,3-dideoxy-1-hydroxypropan-1,2,3-tricarboxylic acidI-CIT1-Hydroxy-1,2,3-propanetricarboxylic acidD-isocitratepentaric acid, 3-carboxy-2,3-dideoxy-Isocitrate acidiso citric acid
Datenbank-Bezeichner
- CAS
320-77-4- PubChem CID
- 1198
- DTXSID
DTXSID60861871- ChEMBL
CHEMBL390356、CHEMBL539669- ChEBI
CHEBI:30887- UNII
- 9RW6G5D4MQ
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -1,8
- Polarare Oberfläche (TPSA)
- 132 Ų
- H-Brücken-Donoren
- 4
- H-Brücken-Akzeptoren
- 7
- Frei drehbare Bindungen
- 5
- Schwere Atome
- 13
- Formalladung
- 0
- Komplexität
- 233
Experimentelle und physikochemische Eigenschaften
Chemical ClassesOther Classes -> Organic Acids
Solubility466 mg/mL
Melting Point162 - 165 °C
Physical DescriptionSolid
Collision Cross Section
127 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
125.26 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
130.03 Ų [M-H]- [CCS Type: DT; Method: stepped-field]
142.8 Ų [M+Na]+
Physikochemische Eigenschaften
- Schmelzpunkt
- 105 °C · 105°C
- Siedepunkt
- 248.08 °C · 248.08°C (rough estimate)
- Dichte
- 1.4845 · 1.4845 (rough estimate)
- Brechungsindex
- 1.4455 · 1.4455 (estimate)
- pka
- 3.4 · 3.40±0.34(Predicted)
Chemie und Industrie
Pharmakologische Informationen
Tissue LocationsAdrenal Gland
Cellular LocationsCytoplasm
Metabolite Pathways2-ketoglutarate dehydrogenase complex deficiency
Ergänzende Hinweise
DefinitionChEBI: A tricarboxylic acid that is propan-1-ol with a hydrogen at each of the 3 carbon positions substituted with a carboxy group.
Zugehörige Reaktionen
4
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