N-(2-Amino-1-hydroxypropylidene)phenylalanine (Q82918919)

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chemical compound

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Language	Label	Description	Also known as
English	N-(2-Amino-1-hydroxypropylidene)phenylalanine	chemical compound

Statements

instance of

type of chemical entity

0 references

subclass of

chemical compound

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mass

236.116092372 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₁₂H₁₆N₂O₃

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CC(N)C(=O)NC(Cc1ccccc1)C(=O)O

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C12H16N2O3/c1-8(13)11(15)14-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H,14,15)(H,16,17)

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InChIKey

OMNVYXHOSHNURL-UHFFFAOYSA-N

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CAS Registry Number

1999-45-7

1 reference

InChIKey

OMNVYXHOSHNURL-UHFFFAOYSA-N

stated in

CAS Common Chemistry

retrieved

9 April 2021

reference URL

https://commonchemistry.cas.org/detail?cas_rn=1999-45-7

PubChem CID

2080

1 reference

matched by identifier from

InChIKey

InChIKey

OMNVYXHOSHNURL-UHFFFAOYSA-N

ChEBI ID

137013

mapping relation type

exact match

2 references

stated in

ChEBI release 2021-03-01

matched by identifier from

International Chemical Identifier

InChI

InChI=1S/C12H16N2O3/c1-8(13)11(15)14-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H,14,15)(H,16,17)

MassBank accession ID

MSBNK-RIKEN-PR311050

1 reference

InChIKey

OMNVYXHOSHNURL-UHFFFAOYSA-N

stated in

MassBank/MassBank-data: release version 2022.06 to wikidata

retrieved

4 September 2022

based on heuristic

InChIKey match

DSSTox substance ID

DTXSID40941963

1 reference

matched by identifier from

InChIKey

InChIKey

OMNVYXHOSHNURL-UHFFFAOYSA-N

DSSTOX compound identifier

DTXCID901370384

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NSC number

118375

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Probes And Drugs ID

PD118953

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