Summary
SMILES: OCC1(C)C(OCC(CC(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(CC(CC(CC(CC(O)C)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)[O-])O)O)CCC2(C1CCC1(C2CC=C2C1(C)CCC1(C2CC(CC1)(C)C)C(=O)O)C)CInChI: InChI=1S/C59H105O26/c1-26(61)18-27(62)19-28(63)20-29(64)21-33(66)38(68)40(70)42(72)44(74)46(76)48(78)50(80)52(82)51(81)49(79)47(77)45(75)43(73)41(71)39(69)34(67)22-30(65)24-85-37-11-12-55(4)35(56(37,5)25-60)10-13-58(7)36(55)9-8-31-32-23-54(2,3)14-16-59(32,53(83)84)17-15-57(31,58)6/h8,26-30,32-52,60-68,70-82H,9-25H2,1-7H3,(H,83,84)/q-1InChIKey: IFJAJFCNDQNDIM-UHFFFAOYSA-N
DeepSMILES: OCCC)COCCCCCCCCCCCCCCCCCCCCCCCCCCCCO)C)))O)))O)))O)))O))O))O))O))O))O))O))O))O))O))O))O))O))O))O))[O-]))O)))O))))CCCC6CCCC6CC=CC6C)CCCC6CCCC6))C)C))))C=O)O))))))))))C)))))C
Scaffold Graph/Node/Bond level: C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1
Scaffold Graph/Node level: C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21
Scaffold Graph level: C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21
Functional groups: CC(=O)O; CC=C(C)C; CO; COC; C[O-]
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like moleculesClassyFire Class: Prenol lipids
ClassyFire Subclass: Triterpenoids
NP Classifier Biosynthetic pathway: Polyketides
NP Classifier Superclass: Linear polyketides
NP Classifier Class: Open-chain polyketides
Synonymous chemical names:hederasaponin c
External chemical identifiers:CID:3037108
Chemical structure download