Summary
SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)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/C52H82O22/c1-22-9-14-52(47(66)74-45-40(65)37(62)34(59)28(20-55)70-45)16-15-50(5)23(24(52)17-22)7-8-30-49(4)12-11-31(48(2,3)29(49)10-13-51(30,50)6)71-46-42(73-44-39(64)36(61)33(58)27(19-54)69-44)41(25(56)21-67-46)72-43-38(63)35(60)32(57)26(18-53)68-43/h7,24-46,53-65H,1,8-21H2,2-6H3/t24-,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: YCXNVZPKPBELRA-JYJYMTPYSA-N
DeepSMILES: OC[C@H]O[C@@H]O[C@H][C@@H]OC[C@@H][C@@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))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 e
External chemical identifiers:CID:101589133
Chemical structure download
