TPCN05775

Name ??-D-Glucopyranosiduronic acid, (3??,16??,22??)-16,22,28-trihydroxyolean-12-en-3-yl O-6-deoxy-??-L-mannopyranosyl-(1??2)-O-??-D-galactopyranosyl-(1??3)-O-[??-D-glucopyranosyl-(1??2)]- (9CI, ACI)
Molecular Formula C54H88O24
Molecular Weight 1121.27
CAS Registry Number 625081-40-5
SMILES CC1OC(OC2C(OC3C(O)C(C(=O)O)OC(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CC(O)C7(CO)C(O)CC56C)C4(C)C)C3OC3OC(CO)C(O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O
Classify Triterpenoids
Content
Family Species Part Content (%) Reference DOI
Theaceae Ternstroemia japonica Fruits 0.000606% J Nat Prod. 2003 Oct;66(10):1351-5 10.1021/np0301644.
Properties
HBA 24 HBD 15
HeavyAtoms 78 AlogP -2.50
TPSA 394.36 RotatableBonds 12
FractionCSP3 0.94 Rings 9
AromaticRings 0 AliphaticRings 9