Summary

SMILES: OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO)C(=O)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@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)C
InChI: InChI=1S/C52H82O22/c1-47(2)14-16-52(46(66)74-44-36(62)33(59)30(56)24(19-53)69-44)17-15-50(6)22(23(52)18-47)8-9-28-49(5)12-11-29(48(3,4)27(49)10-13-51(28,50)7)70-45-37(63)38(71-42-34(60)31(57)25(20-54)67-42)39(40(73-45)41(64)65)72-43-35(61)32(58)26(21-55)68-43/h8,23-40,42-45,53-63H,9-21H2,1-7H3,(H,64,65)/t23-,24+,25-,26-,27-,28+,29-,30+,31-,32-,33-,34+,35+,36+,37+,38+,39-,40-,42-,43-,44-,45+,49-,50+,51+,52-/m0/s1
InChIKey: GNGCEHDGLXJQOH-VCGCRSQZSA-N
DeepSMILES: OC[C@@H]O[C@H][C@@H][C@H]5O))O))O[C@@H][C@@H]O)[C@@H]O[C@@H][C@H]6O[C@@H]O[C@H][C@@H][C@H]5O))O))CO)))))))C=O)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@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))))C)))))C
Scaffold Graph/Node/Bond level: O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5CC(OC6CCCO6)C(OC6CCCO6)CO5)CC4CCC3C1CC2
Scaffold Graph/Node level: OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5CC(OC6CCCO6)C(OC6CCCO6)CO5)CC4CCC3C1CC2
Scaffold Graph level: CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCC(CC6CCCC6)C(CC6CCCC6)C5)CC4CCC3C1CC2
Functional groups: CC(=O)O; CC(=O)O[C@@H](C)OC; CC=C(C)C; CO; CO[C@@H](C)OC; 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:
araloside b

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External chemical identifiers:
CID:101600059

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Chemical structure download