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

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3-Methylbutyl nonanoate

	Properties	Image
MNX_ID	MNXM117548
reference	chebi:179780
formula	C₁₄H₂₈O₂
global charge	0
mol weight	228.376
InChIKey	SHGMLOSSRPFLKG-UHFFFAOYSA-N
InChI	InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-14(15)16-12-11-13(2)3/h13H,4-12H2,1-3H3
SMILES	CCCCCCCCC(=O)OCCC(C)C

MNX internals

InChI (mnx)	InChI=1/C14H28O2/c1-4-5-6-7-8-9-10-14(15)16-12-11-13(2)3/h13H,4-12H2,1-3H3
SMILES (mnx)	[CH3:1][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][C:14](=[O:15])[O:16][CH2:12][CH2:11][CH:13]([CH3:2])[CH3:3]

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:179780 chebi:179780 SHGMLOSSRPFLKG-UHFFFAOYSA-N	3-Methylbutyl nonanoate 3-methylbutyl nonanoate
hmdb:HMDB0037495 SHGMLOSSRPFLKG-UHFFFAOYSA-N	3-Methylbutyl nonanoate 3-Methylbutyl nonanoic acid 3-Methylbutyl pelargonate 3-methylbutyl nonanoate Isoamyl nonanoate Isoamyl nonoate Isoamyl nonylate Isoamyl pelargonate Isopentyl nonanoate Isopentyl nonylate Isopentyl pelargonate Nonanoic acid, 3-methylbutyl ester Nonanoic acid, isopentyl ester
lipidmaps:LMFA07010761 lipidmapsM:LMFA07010761 SHGMLOSSRPFLKG-UHFFFAOYSA-N	3-Methylbutyl nonanoate 3-methylbutyl nonanoate WE 14:0 WE(4:0(3Me)/9:0)
hmdb:HMDB37495	secondary/obsolete/fantasy identifier