(Q105248894)

English

Peroxysimulenoline

group of stereoisomers with the chemical formula C₂₀H₂₃NO₄

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Statements

instance of

group of stereoisomers

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subclass of

2,6-dimethyloctane monoterpenoid

1 reference

inferred from

2,6-dimethyloctane monoterpenoid

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341.162708216 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₂₀H₂₃NO₄

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canonical SMILES

O=C1C=2C=CC(OC2C=3C=CC=CC3N1C)(C)CC=CC(OO)(C)C

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isomeric SMILES

Cn1c(=O)c2c(c3ccccc31)OC(C)(C/C=C/C(C)(C)OO)C=C2

1 reference

1 reference

Alkaloids from Zanthoxylum simulans

Identifiers

InChI

InChI=1S/C20H23NO4/c1-19(2,25-23)11-7-12-20(3)13-10-15-17(24-20)14-8-5-6-9-16(14)21(4)18(15)22/h5-11,13,23H,12H2,1-4H3/b11-7+

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InChIKey

SAIWHEDPKCDURN-YRNVUSSQSA-N

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2 references

2 January 2023

inferred from InChIKey

matched by identifier from

InChIKey

SAIWHEDPKCDURN-YRNVUSSQSA-N

ChEBI ID

188244

mapping relation type

exact match

2 references

stated in

ChEBI release 2022-06-13

matched by identifier from

International Chemical Identifier

InChI

InChI=1S/C20H23NO4/c1-19(2,25-23)11-7-12-20(3)13-10-15-17(24-20)14-8-5-6-9-16(14)21(4)18(15)22/h5-11,13,23H,12H2,1-4H3/b11-7+

1 reference

Human Metabolome Database ID

HMDB0031998

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based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

SAIWHEDPKCDURN-YRNVUSSQSA-N

KNApSAcK ID

C00057213

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

SAIWHEDPKCDURN-YRNVUSSQSA-N

(Q105248894)

Peroxysimulenoline

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Identifiers

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