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

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neral

	Properties	Image
MNX_ID	MNXM1368414
reference	chebi:29020
formula	C₁₀H₁₆O
global charge	0
mol weight	152.237
InChIKey	WTEVQBCEXWBHNA-YFHOEESVSA-N
InChI	InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7-
SMILES	CC(C)=CCC/C(C)=C\C=O

MNX internals

InChI (mnx)	InChI=1/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7-
SMILES (mnx)	[CH3:1][C:9]([CH3:2])=[CH:5][CH2:4][CH2:6]/[C:10]([CH3:3])=[CH:7]\[CH:8]=[O:11]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	16
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:29020 chebi:29020 WTEVQBCEXWBHNA-YFHOEESVSA-N	neral (2Z)-3,7-dimethylocta-2,6-dienal Lemonal Neral cis-Citral cis-citral citral B
lipidmaps:LMPR0102010006 lipidmapsM:LMPR0102010006 WTEVQBCEXWBHNA-YFHOEESVSA-N	Neral
seed.compound:cpd06738 seedM:cpd06738 WTEVQBCEXWBHNA-YFHOEESVSA-N	Neral cis-Citral cis-citral neral neroli aldehyde
hmdb:HMDB0035092 WTEVQBCEXWBHNA-YFHOEESVSA-N	cis-Citral (2Z)-3,7-Dimethyl-2,6-octadien-1-al (2Z)-3,7-Dimethyl-2,6-octadienal (2Z)-3,7-dimethylocta-2,6-dienal (Z)-3,7-Dimethyl-2,6-octadienal (Z)-Citral (Z)-Neral 2-cis-3,7-Dimethyl-2,6-octadienal 3,7-Dimethyl-2,6-octadien-1-al 3,7-Dimethyl-2,6-octadienal Citral Citral b Lemonal Neral beta-Citral cis-3,7-Dimethyl-2,6-octadienal cis-Geranial neral
sabiork.compound:11933 sabiorkM:11933 kegg.compound:C09847 keggC:C09847 WTEVQBCEXWBHNA-YFHOEESVSA-N	cis-Citral Neral
metacyc.compound:CPD-9762 metacycM:CPD-9762 WTEVQBCEXWBHNA-YFHOEESVSA-N	neral cis-citral neroli aldehyde
hmdb:HMDB35092 chebi:10483 chebi:25502 keggC:M_C09847 seedM:M_cpd06738	secondary/obsolete/fantasy identifier