MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

Feedback

Peonidin

	Properties	Image
MNX_ID	MNXM159542
reference	seedM:cpd05631
formula	C₁₆H₁₁ClO₆
global charge	-2
mol weight	334.711
InChIKey	SWYJHYWBVLVUQV-UHFFFAOYSA-L
InChI	InChI=1S/C16H12O6.ClH/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16;/h2-7,16,18-19H,1H3;1H/p-2
SMILES	COC1=CC(C2OC3=CC(=O)C=C([O-])C3=CC2=O)=CC=C1O.[Cl-]

MNX internals

InChI (mnx)	InChI=1/C16H12O6.ClH/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16;/h2-7,16,18-19H,1H3;1H/t16?;
SMILES (mnx)	[CH3:1][O:21][C:15]1=[C:11]([OH:18])[CH:3]=[CH:2][C:8]([CH:16]2[C:13](=[O:20])[CH:7]=[C:10]3[C:12]([OH:19])=[CH:5][C:9](=[O:17])[CH:6]=[C:14]3[O:22]2)=[CH:4]1.[ClH:23]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	2
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
seed.compound:cpd05631 seedM:cpd05631 SWYJHYWBVLVUQV-UHFFFAOYSA-L	Peonidin 3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-benzopyrylium chloride peonidin
kegg.compound:C08726 keggC:C08726 OGBSHLKSHNAPEW-UHFFFAOYSA-N	Peonidin 3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-benzopyrylium chloride
CHEBI:75033 chebi:75033 OGBSHLKSHNAPEW-UHFFFAOYSA-N	peonidin chloride 3,4',5,7-tetrahydroxy-3'-methoxyflavylium chloride 3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-benzopyrylium chloride 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenium chloride Peonidin
chebi:7987 keggC:M_C08726 seedM:M_cpd05631	secondary/obsolete/fantasy identifier