Summary

SMILES: OC[C@H]1O[C@@H](O[C@]2(C#N)C=C[C@H](C2)O[C@@H]2C[C@H](O)[C@H]([C@H](O2)C)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI: InChI=1S/C18H27NO10/c1-8-13(22)10(21)4-12(26-8)27-9-2-3-18(5-9,7-19)29-17-16(25)15(24)14(23)11(6-20)28-17/h2-3,8-17,20-25H,4-6H2,1H3/t8-,9-,10+,11-,12-,13+,14-,15+,16-,17+,18-/m1/s1
InChIKey: KQTRNMODDGXNSU-OASXGSIPSA-N
DeepSMILES: OC[C@H]O[C@@H]O[C@]C#N))C=C[C@H]C5)O[C@@H]C[C@H]O)[C@H][C@H]O6)C))O)))))))))))[C@@H][C@H][C@@H]6O))O))O
Scaffold Graph/Node/Bond level: C1=CC(OC2CCCCO2)CC1OC1CCCCO1
Scaffold Graph/Node level: C1CCC(OC2CCC(OC3CCCCO3)C2)OC1
Scaffold Graph level: C1CCC(CC2CCC(CC3CCCCC3)C2)CC1
Functional groups: CC#N; CC=CC; CO; CO[C@@H](C)OC; C[C@@H](OC)OC

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Chemical classification

ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Carbohydrates and carbohydrate conjugates
NP Classifier Biosynthetic pathway: Amino acids and Peptides
NP Classifier Superclass: Amino acid glycosides
NP Classifier Class: Cyanogenic glycosides

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Synonymous chemical names:
passicapsin

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External chemical identifiers:
CID:134105

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Chemical structure download