Summary

SMILES: OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C)C(=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI: InChI=1S/C47H74O18/c1-42(2)14-16-47(41(58)59)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-34(56)31(53)35(63-38-32(54)29(51)24(20-49)60-38)36(64-40)37(57)65-39-33(55)30(52)28(50)23(19-48)61-39/h8,22-36,38-40,48-56H,9-20H2,1-7H3,(H,58,59)/t22-,23+,24-,25-,26+,27-,28+,29-,30-,31+,32+,33+,34+,35-,36-,38-,39-,40+,44-,45+,46+,47-/m0/s1
InChIKey: CGEOMQZMNZQKNQ-GNDIVNLPSA-N
DeepSMILES: OC[C@@H]O[C@H][C@@H][C@H]5O))O))O[C@@H][C@H]O[C@H][C@@H][C@H]6O))O))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O))))))))))C)))))C))))))))C=O)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O
Scaffold Graph/Node/Bond level: O=C(OC1CCCCO1)C1OC(OC2CCC3C(CCC4C5CCC6CCCCC6C5=CCC34)C2)CCC1OC1CCCO1
Scaffold Graph/Node level: OC(OC1CCCCO1)C1OC(OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CCC1OC1CCCO1
Scaffold Graph level: CC(CC1CCCCC1)C1CC(CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CCC1CC1CCCC1
Functional groups: CC(=O)O; CC(=O)O[C@@H](C)OC; CC=C(C)C; CO; CO[C@@H](C)OC

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Chemical classification

ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Terpene glycosides
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Triterpenoids
NP Classifier Class: Oleanane triterpenoids

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Synonymous chemical names:
chikusetsusaponin ib

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External chemical identifiers:
CID:70698008; ChEBI:67982

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Chemical structure download