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

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IdB 1027

	Properties	Image
MNX_ID	MNXM1372543
reference	seedM:cpd03502
formula	C₁₅H₉O₆
global charge	-1
mol weight	285.231
InChIKey	PSVVESIXBGZEDT-UHFFFAOYSA-M
InChI	InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6,15,17-19H/p-1
SMILES	O=C1C=C([O-])C2=CC(=O)C(C3=CC=C(O)C(O)=C3)OC2=C1

MNX internals

InChI (mnx)	InChI=1/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6,15,17-19H/t15?
SMILES (mnx)	[CH:1]1=[CH:2][C:10]([OH:17])=[C:12]([OH:19])[CH:3]=[C:7]1[CH:15]1[C:13](=[O:20])[CH:6]=[C:9]2[C:11]([OH:18])=[CH:4][C:8](=[O:16])[CH:5]=[C:14]2[O:21]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	19
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
seed.compound:cpd03502 seedM:cpd03502 PSVVESIXBGZEDT-UHFFFAOYSA-M	IdB 1027 2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-1-Benzopyrylium 2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-1-benzopyrylium chloride 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-1-Benzopyrylium 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromenylium 3,3',4',5,7-Pentahydroxy-2-phenylbenzopyrylium chloride 3,3',4',5,7-Pentahydroxyflavylium chloride 3,3',4',5,7-Pentahydroxyflavyliumchlorid 3,3',4',5,7-pentahydroxyflavylium Chlorure de 3,3',4',5,7-pentahydroxyflavylium Cyanidin Cyanidin chloride Cyanidine Cyanidol Cyanidol chloride cyanidin cyanidol
seedM:M_cpd03502	secondary/obsolete/fantasy identifier