Summary

IMPPAT Phytochemical identifier: IMPHY007605

Phytochemical name: (Z)-methyl-oxido-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxymethylimino]ammonium

Synonymous chemical names:
macrozamin

External chemical identifiers:
CID:9576780, ChEBI:6628, ZINC:ZINC000004097628

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Chemical structure information

SMILES:
O[C@@H]1[C@@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@H]([C@@H]([C@H]1O)O)OC/N=[N+](/C)[O-]

InChI:
InChI=1S/C13H24N2O11/c1-15(22)14-4-25-13-11(21)9(19)8(18)6(26-13)3-24-12-10(20)7(17)5(16)2-23-12/h5-13,16-21H,2-4H2,1H3/b15-14-/t5-,6-,7+,8-,9+,10-,11-,12+,13-/m1/s1

InChIKey:
DQCANINXHQSIAW-PIPPMKSRSA-N

DeepSMILES:
O[C@@H][C@@H]CO[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O[C@H][C@@H][C@H]6O))O))OC/N=[N+]/C)[O-]

Functional groups:
C/[N+]([O-])=N/CO[C@@H](C)OC, CO, CO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(COC2CCCCO2)OC1

Scaffold Graph/Node level:
C1CCC(COC2CCCCO2)OC1

Scaffold Graph level:
C1CCC(CCC2CCCCC2)CC1

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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: Alkaloids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Azo and Azoxy alkaloids

NP-Likeness score: 1.689

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Chemical structure download