Summary
SMILES: OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H]([C@@H]([C@H]5O)O)O)[C@@H]([C@@H]([C@H]4O)O)O)[C@@H]([C@@H]([C@H]3O)O)O)[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)OInChI: InChI=1S/C36H62O31/c37-1-8-14(40)20(46)25(51)31(61-8)57-3-10-15(41)21(47)26(52)32(62-10)58-4-11-16(42)22(48)27(53)33(63-11)59-5-12-17(43)23(49)28(54)34(64-12)60-6-13-18(44)24(50)29(55)35(65-13)67-36(7-39)30(56)19(45)9(2-38)66-36/h8-35,37-56H,1-7H2/t8-,9-,10-,11-,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+/m1/s1InChIKey: NCIHJQNXRKJRMJ-HKJJPIHFSA-N
DeepSMILES: OC[C@H]O[C@@][C@H][C@@H]5O))O))CO))O[C@H]O[C@H]CO[C@H]O[C@H]CO[C@H]O[C@H]CO[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))O))O)))))))[C@@H][C@@H][C@H]6O))O))O)))))))[C@@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O
Scaffold Graph/Node/Bond level: C1CCC(OCC2CCCC(OCC3CCCC(OCC4CCCC(OCC5CCCC(OC6CCCO6)O5)O4)O3)O2)OC1
Scaffold Graph/Node level: C1CCC(OCC2CCCC(OCC3CCCC(OCC4CCCC(OCC5CCCC(OC6CCCO6)O5)O4)O3)O2)OC1
Scaffold Graph level: C1CCC(CCC2CCCC(CCC3CCCC(CCC4CCCC(CCC5CCCC(CC6CCCC6)C5)C4)C3)C2)CC1
Functional groups: CO; CO[C@H](C)OC; C[C@](C)(OC)O[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:ajugose
External chemical identifiers:CID:441421; ChEBI:28554; ZINC:ZINC000255243022
Chemical structure download
