Summary
SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)CO[C@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(=C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)OInChI: InChI=1S/C52H82O21/c1-22-10-15-52(47(65)73-45-40(64)37(61)34(58)28(20-54)69-45)17-16-50(6)24(25(52)18-22)8-9-30-49(5)13-12-31(48(3,4)29(49)11-14-51(30,50)7)70-46-42(72-43-38(62)35(59)32(56)23(2)67-43)41(26(55)21-66-46)71-44-39(63)36(60)33(57)27(19-53)68-44/h8,23,25-46,53-64H,1,9-21H2,2-7H3/t23-,25-,26-,27+,28+,29-,30+,31-,32-,33+,34+,35+,36-,37-,38+,39+,40+,41-,42+,43-,44-,45-,46-,49-,50+,51+,52-/m0/s1InChIKey: IFKVQLFRSXXGJD-WXGBTCDBSA-N
DeepSMILES: OC[C@H]O[C@@H]O[C@H][C@@H]O)CO[C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CC=C)CC6)))))C=O)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))))C)))))C))))))))))))[C@@H][C@H][C@@H]6O))O))O
Scaffold Graph/Node/Bond level: C=C1CCC2(C(=O)OC3CCCCO3)CCC3C(=CCC4C5CCC(OC6OCCC(OC7CCCCO7)C6OC6CCCCO6)CC5CCC34)C2C1
Scaffold Graph/Node level: CC1CCC2(C(O)OC3CCCCO3)CCC3C4CCC5CC(OC6OCCC(OC7CCCCO7)C6OC6CCCCO6)CCC5C4CCC3C2C1
Scaffold Graph level: CC1CCC2(C(C)CC3CCCCC3)CCC3C4CCC5CC(CC6CCCC(CC7CCCCC7)C6CC6CCCCC6)CCC5C4CCC3C2C1
Functional groups: C=C(C)C; CC(=O)O[C@@H](C)OC; CC=C(C)C; CO; CO[C@@H](C)OC; CO[C@H](C)OC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like moleculesClassyFire Class: Prenol lipids
ClassyFire Subclass: Terpene glycosides
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Triterpenoids
NP Classifier Class: Oleanane triterpenoids
Synonymous chemical names:guaiacin d
External chemical identifiers:CID:101589132
Chemical structure download
