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

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Bisphenol B

	Properties	Image
MNX_ID	MNXM44456
reference	chebi:34581
formula	C₁₆H₁₈O₂
global charge	0
mol weight	242.318
InChIKey	HTVITOHKHWFJKO-UHFFFAOYSA-N
InChI	InChI=1S/C16H18O2/c1-3-16(2,12-4-8-14(17)9-5-12)13-6-10-15(18)11-7-13/h4-11,17-18H,3H2,1-2H3
SMILES	CCC(C)(C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

MNX internals

InChI (mnx)	InChI=1/C16H18O2/c1-3-16(2,12-4-8-14(17)9-5-12)13-6-10-15(18)11-7-13/h4-11,17-18H,3H2,1-2H3
SMILES (mnx)	[CH3:1][CH2:3][C:16]([CH3:2])([C:12]1=[CH:5][CH:9]=[C:14]([OH:17])[CH:8]=[CH:4]1)[C:13]1=[CH:7][CH:11]=[C:15]([OH:18])[CH:10]=[CH:6]1

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:34581 chebi:34581 HTVITOHKHWFJKO-UHFFFAOYSA-N	Bisphenol B 2,2-Bis(4-hydroxyphenyl)butane 4,4'-(1-Methylpropylidene)bisphenol 4,4'-Dihydroxy-2,2-diphenylbutane
seed.compound:cpd09924 seedM:cpd09924 HTVITOHKHWFJKO-UHFFFAOYSA-N	Bisphenol B 2,2-Bis(4-hydroxyphenyl)butane 4,4'-(butane-2,2-diyl)diphenol 4,4'-Dihydroxy-2,2-diphenylbutane bisphenol B
kegg.compound:C14225 keggC:C14225 HTVITOHKHWFJKO-UHFFFAOYSA-N	Bisphenol B 2,2-Bis(4-hydroxyphenyl)butane 4,4'-Dihydroxy-2,2-diphenylbutane
hmdb:HMDB0245327 HTVITOHKHWFJKO-UHFFFAOYSA-N	Bisphenol B 2,2-Bis(4-hydroxyphenyl)butane 4,4'-Dihydroxy-2,2-diphenylbutane 4-[2-(4-hydroxyphenyl)butan-2-yl]phenol bisphenol B
metacyc.compound:CPD-18834 metacycM:CPD-18834 HTVITOHKHWFJKO-UHFFFAOYSA-N	bisphenol B 4,4'-(butane-2,2-diyl)diphenol
keggC:M_C14225 seedM:M_cpd09924	secondary/obsolete/fantasy identifier