Summary
SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@@H]2O)O)O)NC(=O)C)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O)NC(=O)CInChI: InChI=1S/C39H66N2O29/c1-9-19(48)24(53)29(58)38(62-9)69-32-18(41-11(3)46)34(59)63-15(6-44)31(32)68-35-17(40-10(2)45)23(52)30(14(5-43)65-35)67-39-33(70-37-27(56)20(49)12(47)7-60-37)26(55)22(51)16(66-39)8-61-36-28(57)25(54)21(50)13(4-42)64-36/h9,12-39,42-44,47-59H,4-8H2,1-3H3,(H,40,45)(H,41,46)/t9-,12+,13+,14+,15+,16+,17+,18+,19+,20-,21+,22+,23+,24+,25-,26-,27+,28-,29-,30+,31+,32+,33-,34?,35-,36-,37-,38-,39-/m0/s1InChIKey: UNMLVGNWZDHBRA-UFAVQCRNSA-N
DeepSMILES: OC[C@H]O[C@@H]O[C@@H][C@@H]CO))OC[C@@H][C@H]6O[C@@H]O[C@@H]C)[C@H][C@H][C@@H]6O))O))O)))))))NC=O)C))))O))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@H]CO[C@H]O[C@H]CO))[C@H][C@@H][C@@H]6O))O))O)))))))[C@H][C@@H][C@@H]6O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O))O)))))))O))NC=O)C
Scaffold Graph/Node/Bond level: C1CCC(OCC2CCC(OC3CCCCO3)C(OC3CCC(OC4COCCC4OC4CCCCO4)OC3)O2)OC1
Scaffold Graph/Node level: C1CCC(OCC2CCC(OC3CCCCO3)C(OC3CCC(OC4COCCC4OC4CCCCO4)OC3)O2)OC1
Scaffold Graph level: C1CCC(CCC2CCC(CC3CCCCC3)C(CC3CCC(CC4CCCCC4CC4CCCCC4)CC3)C2)CC1
Functional groups: CC(=O)NC; CO; COC(C)O; CO[C@@H](C)OC; CO[C@H](C)OC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compoundsClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Carbohydrates and carbohydrate conjugates
NP Classifier Biosynthetic pathway: Carbohydrates
NP Classifier Superclass: Saccharides
NP Classifier Class: Polysaccharides
Synonymous chemical names:bromelain
External chemical identifiers:CID:44263865; ChEBI:53469
Chemical structure download
