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

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Celereoin

	Properties	Image
MNX_ID	MNXM120392
reference	chebi:174450
formula	C₁₄H₁₄O₅
global charge	0
mol weight	262.261
InChIKey	WCBFKVBQHXJRCX-UHFFFAOYSA-N
InChI	InChI=1S/C14H14O5/c1-14(2,17)11-5-8-10(18-11)6-9-7(13(8)16)3-4-12(15)19-9/h3-4,6,11,16-17H,5H2,1-2H3
SMILES	CC(C)(O)C1CC2=C(C=C3OC(=O)C=CC3=C2O)O1

MNX internals

InChI (mnx)	InChI=1/C14H14O5/c1-14(2,17)11-5-8-10(18-11)6-9-7(13(8)16)3-4-12(15)19-9/h3-4,6,11,16-17H,5H2,1-2H3/t11?
SMILES (mnx)	[CH3:1][C:14]([CH3:2])([CH:11]1[CH2:5][C:8]2=[C:13]([OH:16])[C:7]3=[C:9]([CH:6]=[C:10]2[O:18]1)[O:19][C:12](=[O:15])[CH:4]=[CH:3]3)[OH:17]

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:174450 chebi:174450 WCBFKVBQHXJRCX-UHFFFAOYSA-N	Celereoin 4-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrouro[3,2-g]chromen-7-one
hmdb:HMDB0039027 WCBFKVBQHXJRCX-UHFFFAOYSA-N	Celereoin 1-(2,4,5-Trimethoxyphenyl)-ethanone 1-(2,4,5-Trimethoxyphenyl)ethan-1-one 1-(2,4,5-Trimethoxyphenyl)ethanone 1-Asarylethanone 2',4',5'-Trimethoxy-acetophenone 2',4',5'-Trimethoxyacetophenone 2,4,5-Trimethoxyacetophenone 4-hydroxy-2-(2-hydroxypropan-2-yl)-2H,3H,7H-furo[3,2-g]chromen-7-one 4-hydroxy-2-(2-hydroxypropan-2-yl)-2H,3H-furo[3,2-g]chromen-7-one 5-Hydroxymarmesin
hmdb:HMDB39027	secondary/obsolete/fantasy identifier