(Q72440433)

English

Benzoylpaeoniflorin

group of stereoisomers with the chemical formula C₃₀H₃₂O₁₂

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

584.1893764639999 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₃₀H₃₂O₁₂

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canonical SMILES

CC12CC(COC(=O)C3C=CC(O)C(O)C3)(OC1(COC(=O)c1ccccc1)OC13COc4occ(c41)C3)C(O)C2O

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

CC12CC(COC(=O)C3C=CC(O)C(O)C3)(O[C@@]1(COC(=O)c1ccccc1)O[C@@]13COc4occ(c41)C3)[C@@H](O)[C@@H]2O

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C30H32O12/c1-27-12-29(23(34)22(27)33,14-38-25(36)17-7-8-19(31)20(32)9-17)42-30(27,15-39-24(35)16-5-3-2-4-6-16)41-28-10-18-11-37-26(21(18)28)40-13-28/h2-8,11,17,19-20,22-23,31-34H,9-10,12-15H2,1H3/t17?,19?,20?,22-,23-,27?,28-,29?,30+/m0/s1

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InChIKey

KHRHASRIMPQOPU-PAMKKNMFSA-N

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1 reference

26 December 2021

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DSSTOX compound identifier

DTXCID001387360

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(Q72440433)

Benzoylpaeoniflorin

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Identifiers

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