Summary

IMPPAT Phytochemical identifier: IMPHY006389

Phytochemical name: Hiptagin

Synonymous chemical names:
hiptagin

External chemical identifiers:
CID:54037230, ZINC:ZINC000238776788

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Chemical structure information

SMILES:
[O-][N+](=O)CCC(=O)O[C@@H]1O[C@H](COC(=O)CC[N+](=O)[O-])[C@H]([C@@H]([C@H]1OC(=O)CC[N+](=O)[O-])O)OC(=O)CC[N+](=O)[O-]

InChI:
InChI=1S/C18H24N4O18/c23-11(1-5-19(28)29)36-9-10-16(38-12(24)2-6-20(30)31)15(27)17(39-13(25)3-7-21(32)33)18(37-10)40-14(26)4-8-22(34)35/h10,15-18,27H,1-9H2/t10-,15+,16-,17-,18+/m1/s1

InChIKey:
LJVCXBYIAUSOIN-PRNPZUBZSA-N

DeepSMILES:
[O-][N+]=O)CCC=O)O[C@@H]O[C@H]COC=O)CC[N+]=O)[O-])))))))[C@H][C@@H][C@H]6OC=O)CC[N+]=O)[O-])))))))O))OC=O)CC[N+]=O)[O-]

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCOCC1

Scaffold Graph/Node level:
C1CCOCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Tetracarboxylic acids and derivatives

NP-Likeness score: 0.953

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Chemical structure download