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

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octane

	Properties	Image
MNX_ID	MNXM5860
reference	chebi:17590
formula	C₈H₁₈
global charge	0
mol weight	114.232
InChIKey	TVMXDCGIABBOFY-UHFFFAOYSA-N
InChI	InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3
SMILES	CCCCCCCC

MNX internals

InChI (mnx)	InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3
SMILES (mnx)	[CH3:1][CH2:3][CH2:5][CH2:7][CH2:8][CH2:6][CH2:4][CH3:2]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	8
in models (compartimentalized)	1

Similar chemical compounds in external resources
Identifier	Description
CHEBI:17590 chebi:17590 TVMXDCGIABBOFY-UHFFFAOYSA-N	octane CH3-[CH2]6-CH3 N-OCTANE Octane Oktan n-Octane n-Oktan
envipath:...2f994544063b envipathM:...2f994544063b envipath:...8bf5635c0b4d envipathM:...8bf5635c0b4d TVMXDCGIABBOFY-UHFFFAOYSA-N	Octane
hmdb:HMDB0001485 TVMXDCGIABBOFY-UHFFFAOYSA-N	Octane CH3-[CH2]6-CH3 N-Octane N-Oktan Oktan octane
seed.compound:cpd00998 seedM:cpd00998 TVMXDCGIABBOFY-UHFFFAOYSA-N	Octane CPD-148 n-Octane n-octane octane
kegg.compound:C01387 keggC:C01387 TVMXDCGIABBOFY-UHFFFAOYSA-N	Octane n-Octane
envipath:...27d751316b1b envipathM:...27d751316b1b TVMXDCGIABBOFY-UHFFFAOYSA-N	n-Octane
lipidmaps:LMFA11000002 lipidmapsM:LMFA11000002 TVMXDCGIABBOFY-UHFFFAOYSA-N	octane n-Octane octane
metacyc.compound:CPD-148 metacycM:CPD-148 TVMXDCGIABBOFY-UHFFFAOYSA-N	octane n-octane
hmdb:HMDB01485 chebi:14680 chebi:25465 chebi:25645 chebi:44621 chebi:7723 keggC:M_C01387 seedM:M_cpd00998	secondary/obsolete/fantasy identifier