Summary

IMPPAT Phytochemical identifier: IMPHY004093

Phytochemical name: (1R,4R,8R)-7-(hydroxymethyl)-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol

Synonymous chemical names:
isatinecine

External chemical identifiers:
CID:3038509

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Chemical structure information

SMILES:
OCC1=CC[N@+]2([C@H]1[C@H](O)CC2)[O-].OCC1=CC[N@+]2([C@H]1[C@H](O)CC2)[O-]

InChI:
InChI=1S/2C8H13NO3/c2*10-5-6-1-3-9(12)4-2-7(11)8(6)9/h2*1,7-8,10-11H,2-5H2/t2*7-,8-,9+/m11/s1

InChIKey:
HQCZBENCWMGBQS-DJBHWWRKSA-N

DeepSMILES:
OCC=CC[N@+][C@H]5[C@H]O)CC5))))[O-].OCC=CC[N@+][C@H]5[C@H]O)CC5))))[O-]

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

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Pyrrolizidine alkaloids

NP-Likeness score: 1.61

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Chemical structure download