MS 3 (CHEBI:191502)

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.

ChEBI Name	MS 3

ChEBI ID	CHEBI:191502

Stars	This entity has been manually annotated by a third party.

Submitter	MetaboLights

Supplier Information

Download	Molfile XML SDF

Formula

C21H24O7

Net Charge

Average Mass

388.416

Monoisotopic Mass

388.15220

InChI

InChI=1S/C21H24O7/c1-11(2)4-5-15-18(7-13(9-22)16(10-23)20(15)26)28-21(27)19-12(3)6-14(24)8-17(19)25/h4,6-8,22-26H,5,9-10H2,1-3H3

InChIKey

WTZUCTQSBSDSRG-UHFFFAOYSA-N

SMILES

O(C1=C(C(O)=C(C(=C1)CO)CO)CC=C(C)C)C(=O)C=2C(=CC(O)=CC2O)C

Metabolite of Species	Details
Ulmus parvifolia (NCBI:txid63058)	Found in seed (BTO:0001226). See: MetaboLights Study
Ulmus parvifolia (NCBI:txid63058)	Found in bark (BTO:0001301). See: MetaboLights Study

ChEBI Ontology
Outgoing	MS 3 (CHEBI:191502) is a carbonyl compound (CHEBI:36586)

IUPAC Name

[3-hydroxy-4,5-bis(hydroxymethyl)-2-(3-methylbut-2-enyl)phenyl] 2,4-dihydroxy-6-methylbenzoate

Registry Number	Type	Source
58265-74-0	CAS Registry Number	ChemIDplus