TPCN05772

Name ??-D-Glucopyranosiduronic acid, (3??,15??,16??,22??)-15,16,22,28-tetrahydroxyolean-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 C54H88O25
Molecular Weight 1137.27
CAS Registry Number 60197-41-3
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)C(O)C56C)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 0.000663% J Nat Prod. 2003 Oct;66(10):1351-5 10.1021/np0301644.
Properties
HBA 25 HBD 16
HeavyAtoms 79 AlogP -3.53
TPSA 414.59 RotatableBonds 12
FractionCSP3 0.94 Rings 9
AromaticRings 0 AliphaticRings 9