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

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hexyl butanoate

	Properties	Image
MNX_ID	MNXM100173
reference	chebi:87559
formula	C₁₀H₂₀O₂
global charge	0
mol weight	172.268
InChIKey	XAPCMTMQBXLDBB-UHFFFAOYSA-N
InChI	InChI=1S/C10H20O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3-9H2,1-2H3
SMILES	CCCCCCOC(=O)CCC

MNX internals

InChI (mnx)	InChI=1/C10H20O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3-9H2,1-2H3
SMILES (mnx)	[CH3:1][CH2:3][CH2:5][CH2:6][CH2:7][CH2:9][O:12][C:10]([CH2:8][CH2:4][CH3:2])=[O:11]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	2
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
metacyc.compound:CPD-22638 metacycM:CPD-22638 CHEBI:87559 chebi:87559 XAPCMTMQBXLDBB-UHFFFAOYSA-N	hexyl butanoate hexyl butyrate
hmdb:HMDB0033620 XAPCMTMQBXLDBB-UHFFFAOYSA-N	Hexyl butyrate 1-Hexyl butyrate Butanoic acid, hexyl ester Butyric acid, hexyl ester Hexyl butanoate Hexyl butanoic acid Hexyl butyric acid N-Hexyl N-butanoate N-Hexyl N-butyrate N-Hexyl butanoate N-Hexyl butyrate butanoic acid, hexyl ester hexyl butanoate
lipidmaps:LMFA07010419 lipidmapsM:LMFA07010419 XAPCMTMQBXLDBB-UHFFFAOYSA-N	SFE 6:0/4:0 SFE 10:0 WE(6:0/4:0) hexyl butyrate
hmdb:HMDB33620	secondary/obsolete/fantasy identifier