TPCN04546

Name Segetoside I
Molecular Formula C68H104O34
Molecular Weight 1465.55
CAS Registry Number 318959-80-7
SMILES CC(=O)OCC1OC(OC2C(OC(C)=O)C(C)OC(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(=O)O)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(C)(C=O)C6CCC5(C)C3(C)CC4O)C2OC2OC(C)C(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C1O
Classify Triterpenoids
Content
Family Species Part Content (%) Reference DOI
Caryophyllaceae Vaccaria hispanica Seeds 0.000300% J Asian Nat Prod Res 10(1-2): 177-184. 10.1080/10286020701394381
Caryophyllaceae Vaccaria segetalis Seeds 0.000036% J Asian Nat Prod Res. 2000;2(3):187-93. 10.1080/10286020008039910.
Properties
HBA 34 HBD 15
HeavyAtoms 102 AlogP -3.67
TPSA 518.02 RotatableBonds 18
FractionCSP3 0.90 Rings 11
AromaticRings 0 AliphaticRings 11