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

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Blighinone

	Properties	Image
MNX_ID	MNXM119847
reference	chebi:175199
formula	C₁₆H₁₀O₈
global charge	0
mol weight	330.248
InChIKey	YFUQJMOETZJFHO-UHFFFAOYSA-N
InChI	InChI=1S/C16H10O8/c1-16(24)12-7(18)3-2-6(17)10(12)9-8(19)4-5(15(22)23)13(20)11(9)14(16)21/h2-4,19-20,24H,1H3,(H,22,23)
SMILES	CC1(O)C(=O)C2=C(C(O)=CC(C(=O)O)=C2O)C2=C1C(=O)C=CC2=O

MNX internals

InChI (mnx)	InChI=1/C16H10O8/c1-16(24)12-7(18)3-2-6(17)10(12)9-8(19)4-5(15(22)23)13(20)11(9)14(16)21/h2-4,19-20,24H,1H3,(H,22,23)/t16?
SMILES (mnx)	[CH3:1][C:16]1([OH:24])[C:12]2=[C:10]([C:6](=[O:17])[CH:2]=[CH:3][C:7]2=[O:18])[C:9]2=[C:8]([OH:19])[CH:4]=[C:5]([C:15](=[O:22])[OH:23])[C:13]([OH:20])=[C:11]2[C:14]1=[O:21]

Parent-child relations graph

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

Similar chemical compounds in external resources
Identifier	Description
CHEBI:175199 chebi:175199 YFUQJMOETZJFHO-UHFFFAOYSA-N	Blighinone 1,4,9-trihydroxy-9-methyl-5,8,10-trioxophenanthrene-2-carboxylic acid
hmdb:HMDB0030643 YFUQJMOETZJFHO-UHFFFAOYSA-N	Blighinone 1,4,9-Trihydroxy-9-methyl-5,8,10-trioxo-5,8,9,10-tetrahydrophenanthrene-2-carboxylate 1,4,9-trihydroxy-9-methyl-5,8,10-trioxo-5,8,9,10-tetrahydrophenanthrene-2-carboxylic acid 1,4,9-trihydroxy-9-methyl-5,8,10-trioxophenanthrene-2-carboxylic acid
hmdb:HMDB30643	secondary/obsolete/fantasy identifier