Methylobamine (CHEBI:218449)

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CHEBI:218449 - Methylobamine

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ChEBI ID	CHEBI:218449
ChEBI Name	Methylobamine
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C12H19N2O7
Net Charge	+1
Average Mass	303.291
Monoisotopic Mass	303.11868
SMILES	CC1=[N+](C)[C@H]2[C@@H](OC1=C(N)C(=O)O)O[C@H](CO)[C@H](O)[C@@H]2O
InChI	InChI=1S/C12H18N2O7/c1-4-10(6(13)11(18)19)21-12-7(14(4)2)9(17)8(16)5(3-15)20-12/h5,7-9,12-13,15-17H,3H2,1-2H3,(H,18,19)/p+1/t5-,7-,8+,9-,12-/m1/s1
InChIKey	WSWRZDSZMARMQJ-GXIXWSSHSA-O

Species of Metabolite	Component	Source	Comments
Methylobacteriumspecies (ncbitaxon:409)	-	DOI (10.1177/1934578X1801300208)

ChEBI Ontology

Outgoing Relation(s)
	Methylobamine (CHEBI:218449) is a O-acyl carbohydrate (CHEBI:52782)

IUPAC Name
2-[(4aR,6R,7R,8R,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-1,2-dimethyl-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]oxazin-1-ium-3-ylidene]-2-aminoacetic acid