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

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3-methylbutyl octanoate

	Properties	Image
MNX_ID	MNXM117549
reference	chebi:87536
formula	C₁₃H₂₆O₂
global charge	0
mol weight	214.349
InChIKey	XKWSWANXMRXDES-UHFFFAOYSA-N
InChI	InChI=1S/C13H26O2/c1-4-5-6-7-8-9-13(14)15-11-10-12(2)3/h12H,4-11H2,1-3H3
SMILES	CCCCCCCC(=O)OCCC(C)C

MNX internals

InChI (mnx)	InChI=1/C13H26O2/c1-4-5-6-7-8-9-13(14)15-11-10-12(2)3/h12H,4-11H2,1-3H3
SMILES (mnx)	[CH3:1][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][C:13](=[O:14])[O:15][CH2:11][CH2:10][CH:12]([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:87536 chebi:87536 XKWSWANXMRXDES-UHFFFAOYSA-N	3-methylbutyl octanoate isoamyl caprylate isoamyl octanoate isopentyl octanoate octanoic acid isopentyl ester
lipidmaps:LMFA07010682 lipidmapsM:LMFA07010682 XKWSWANXMRXDES-UHFFFAOYSA-N	3-Methylbutyl octanoate 3-Methylbutyl octanoate WE 13:0 WE(4:0(3Me)/8:0)
hmdb:HMDB0038729 XKWSWANXMRXDES-UHFFFAOYSA-N	3-Methylbutyl octanoate 3-Methylbutyl octanoic acid 3-methylbutyl octanoate FEMA 2080 Isoamyl caprylate Isoamyl caprylic acid Isoamyl octanoate Isoamyl octanoic acid Isoamyl octylate Isopentyl alcohol, octanoate Isopentyl octanoate Isopentyl octanoic acid Isopentyl octylate N-Caprylic acid isoamyl ester Octanoate isopentyl ester Octanoic acid isopentyl ester Octanoic acid, 3-methylbutyl ester Octanoic acid, isoamyl ester Octanoic acid, isopentyl ester iso-Amyl N-octanoate
hmdb:HMDB38729	secondary/obsolete/fantasy identifier