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

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butin

	Properties	Image
MNX_ID	MNXM45001
reference	chebi:27725
formula	C₁₅H₁₂O₅
global charge	0
mol weight	272.256
InChIKey	MJBPUQUGJNAPAZ-AWEZNQCLSA-N
InChI	InChI=1S/C15H12O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-6,14,16-17,19H,7H2/t14-/m0/s1
SMILES	O=C1C[C@@H](C2=CC(O)=C(O)C=C2)OC2=CC(O)=CC=C12

MNX internals

InChI (mnx)	InChI=1/C15H12O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-6,14,16-17,19H,7H2/t14-/m0/s1
SMILES (mnx)	[CH:1]1=[CH:4][C:11]([OH:17])=[C:13]([OH:19])[CH:5]=[C:8]1[C@@H:14]1[CH2:7][C:12](=[O:18])[C:10]2=[C:15]([CH:6]=[C:9]([OH:16])[CH:2]=[CH:3]2)[O:20]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	4
in models (compartimentalized)	3

Similar chemical compounds in external resources
Identifier	Description
CHEBI:27725 chebi:27725 MJBPUQUGJNAPAZ-AWEZNQCLSA-N	butin (-)-Butin (-)-butin (2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-4H-chromen-4-one 7,3',4'-Trihydroxyflavanone
lipidmaps:LMPK12140075 lipidmapsM:LMPK12140075 MJBPUQUGJNAPAZ-AWEZNQCLSA-N	Butin
seed.compound:cpd06509 seedM:cpd06509 MJBPUQUGJNAPAZ-AWEZNQCLSA-N	Butin (-)-Butin (2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrochromen-4-one 7,3',4'-Trihydroxyflavanone 7,3',4'-trihydroxyflavanone butin
kegg.compound:C09614 keggC:C09614 MJBPUQUGJNAPAZ-AWEZNQCLSA-N	Butin (-)-Butin 7,3',4'-Trihydroxyflavanone
metacyc.compound:CPD-19294 metacycM:CPD-19294 MJBPUQUGJNAPAZ-AWEZNQCLSA-N	butin (2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrochromen-4-one (2S)-7,3',4'-trihydroxyflavanone
chebi:22962 chebi:3239 chebi:68331 keggC:M_C09614 seedM:M_cpd06509	secondary/obsolete/fantasy identifier