Summary

IMPPAT Phytochemical identifier: IMPHY001563

Phytochemical name: Orthonitrophenyl-beta-D-fucopyranoside

Synonymous chemical names:
npf

External chemical identifiers:
CID:150889, ChEBI:44419, ZINC:ZINC000006031723, SureChEMBL:SCHEMBL2544558, MolPort-023-222-018

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Chemical structure information

SMILES:
O[C@H]1[C@@H](O[C@@H]([C@@H]([C@@H]1O)O)C)Oc1ccccc1[N+](=O)[O-]

InChI:
InChI=1S/C12H15NO7/c1-6-9(14)10(15)11(16)12(19-6)20-8-5-3-2-4-7(8)13(17)18/h2-6,9-12,14-16H,1H3/t6-,9+,10+,11-,12+/m1/s1

InChIKey:
SWRPIVXPHLYETN-BVWHHUJWSA-N

DeepSMILES:
O[C@H][C@@H]O[C@@H][C@@H][C@@H]6O))O))C)))Occcccc6[N+]=O)[O-]

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(OC2CCCCO2)cc1

Scaffold Graph/Node level:
C1CCC(OC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(CC2CCCCC2)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: Shikimates and Phenylpropanoids

NP-Likeness score: 0.98

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Chemical structure download