(Q72490481)

English

5-Methoxy-2-methyl-3-indoleacetic acid

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

chemical compound

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mass

219.089543276 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₁₂H₁₃NO₃

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canonical SMILES

CC1=C(C2=C(N1)C=CC(=C2)OC)CC(=O)O

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found in taxon

tomato

1 reference

stated in

Ultra-high performance liquid chromatography coupled to high resolution Orbitrap mass spectrometry for metabolomic profiling of the endogenous phytohormonal status of the tomato plant.

Identifiers

InChI

InChI=1S/C12H13NO3/c1-7-9(6-12(14)15)10-5-8(16-2)3-4-11(10)13-7/h3-5,13H,6H2,1-2H3,(H,14,15)

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InChIKey

TXWGINUZLBAKDF-UHFFFAOYSA-N

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CAS Registry Number

2882-15-7

1 reference

InChIKey

TXWGINUZLBAKDF-UHFFFAOYSA-N

9 April 2021

https://commonchemistry.cas.org/detail?cas_rn=2882-15-7

PubChem CID

76151

1 reference

matched by identifier from

InChIKey

TXWGINUZLBAKDF-UHFFFAOYSA-N

ChEBI ID

172459

mapping relation type

exact match

2 references

stated in

ChEBI release 2022-06-13

matched by identifier from

International Chemical Identifier

InChI

InChI=1S/C12H13NO3/c1-7-9(6-12(14)15)10-5-8(16-2)3-4-11(10)13-7/h3-5,13H,6H2,1-2H3,(H,14,15)

SureChEMBL ID

SCHEMBL454792

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

TXWGINUZLBAKDF-UHFFFAOYSA-N

1 reference

1 reference

matched by identifier from

InChIKey

TXWGINUZLBAKDF-UHFFFAOYSA-N

DSSTOX compound identifier

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220-734-7

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ECHA Substance Infocard ID

100.018.850

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stated in

ECHA Substance Infocard database

ECHA Substance Infocard ID

100.018.850

retrieved

29 December 2019

title

5-methoxy-2-methylindol-3-ylacetic acid (English)

quotation

CAS no.: 2882-15-7 (English)

Human Metabolome Database ID

HMDB0013988

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

TXWGINUZLBAKDF-UHFFFAOYSA-N

UNII

KY9AD0AQM0

1 reference

matched by identifier from

InChIKey

TXWGINUZLBAKDF-UHFFFAOYSA-N

(Q72490481)

5-Methoxy-2-methyl-3-indoleacetic acid

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Identifiers

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