Acacic Acid
Grundinformationen
- CAS
1962-14-7- Standard-SMILES
CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]2(C(=O)O)C[C@@H]1O- InChIKey
CFKXWTNHIJAFNL-OOURDANISA-N- Summenformel
- C30H48O5
- Durchschnittliche Molmasse
- 488,7 g/mol
- Monoisotopische Masse
- 488,35017463
Überblick
Acacic acid is a pentacyclic triterpenoid that is olean-12-ene substituted by carboxy group at position 28 and hydroxy groups at positions 3, 16 and 21 (the 3beta,16alpha,21beta stereoisomer). It has a role as a metabolite. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a hydride of an oleanane.
Namen und Bezeichner
- Bevorzugter Name
- Acacic Acid
- IUPAC
- (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3,5,10-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Namen und Synonyme
Acacic AcidUNII-Q40GL8U88D1962-14-7Q40GL8U88D3beta,16alpha,21beta-trihydroxyolean-12-en-28-oic acidACACIC ACID [MI]CHEBI:70803Olean-12-en-28-oic acid, 3,16,21-trihydroxy-, (3beta,16alpha,21beta)-Olean-12-en-28-oic acid, 3,16,21-trihydroxy-, (3.beta.,16.alpha.,21.beta.)-(3beta,16alpha,21beta)-3,16,21-trihydroxyolean-12-en-28-oic acidRefChem:108651SCHEMBL2168639
Weitere Namen anzeigen
CHEMBL2386937LMPR0106150022(3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3,5,10-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acidQ27139107
Datenbank-Bezeichner
- CAS
1962-14-7- PubChem CID
- 12305894
- ChEMBL
CHEMBL2386937- ChEBI
CHEBI:70803- UNII
- Q40GL8U88D
- Nikkaji
- J7.831J
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 5,5
- Polarare Oberfläche (TPSA)
- 98 Ų
- H-Brücken-Donoren
- 4
- H-Brücken-Akzeptoren
- 5
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 35
- Formalladung
- 0
- Komplexität
- 952
Experimentelle und physikochemische Eigenschaften
LipidsLipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C30 isoprenoids (triterpenes) [PR0106]
Zugehörige Reaktionen
0
Keine Reaktionsaufzeichnungen unter den aktuellen Filterkriterien.
Notizen zur Verbindung
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