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

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ent-kaur-16-en-19-al

MNXM162841 is deprecated and here replaced by MNXM1364076
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM1364076
reference	chebi:15418
formula	C₂₀H₃₀O
global charge	0
mol weight	286.459
InChIKey	JCAVDWHQNFTFBW-XRNRSJMDSA-N
InChI	InChI=1S/C20H30O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h13,15-17H,1,4-12H2,2-3H3/t15-,16-,17+,18+,19-,20-/m1/s1
SMILES	C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C=O)[C@@H]2CC[C@@H]1C3

MNX internals

InChI (mnx)	InChI=1/C20H30O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h13,15-17H,1,4-12H2,2-3H3/t15-,16-,17+,18+,19-,20-/m1/s1
SMILES (mnx)	[CH2:1]=[C:14]1[CH2:11][C@@:20]23[CH2:10][CH2:7][C@@H:16]4[C@:18]([CH3:2])([CH:13]=[O:21])[CH2:8][CH2:4][CH2:9][C@@:19]4([CH3:3])[C@@H:17]2[CH2:6][CH2:5][C@@H:15]1[CH2:12]3

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	13
in models (compartimentalized)	2

Similar chemical compounds in external resources
Identifier	Description
CHEBI:15418 chebi:15418 JCAVDWHQNFTFBW-XRNRSJMDSA-N	ent-kaur-16-en-19-al ent-kaurenal
CHEBI:29609 chebi:29609 kegg.compound:C11873 keggC:C11873 JCAVDWHQNFTFBW-XRNRSJMDSA-N	Kaur-16-en-18-al (-)-Kaur-16-en-18-al 4alpha-Kaur-16-en-18-al Kaurenal ent-Kaur-16-en-19-al ent-Kaurenal
seed.compound:cpd08671 seedM:cpd08671 JCAVDWHQNFTFBW-XRNRSJMDSA-N	Kaurenal (-)-Kaur-16-en-18-al 4alpha-Kaur-16-en-18-al Kaur-16-en-18-al ent-Kaur-16-en-19-al ent-Kaurenal ent-kaur-16-en-19-al ent-kaurenal
hmdb:HMDB0036728 JCAVDWHQNFTFBW-XRNRSJMDSA-N	ent-Kaur-16-en-19-al (-)-Kaur-16-en-18-al (1S,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carbaldehyde (4alpha)-Kaur-16-en-18-al (4alpha)-kaur-16-en-18-al 4a-Kaur-16-en-18-al 4alpha-Kaur-16-en-18-al 4alpha-kaur-16-en-18-al Kaur-16-en-18-al Kaurenal ent-16-Kauren-19-al ent-Kaurenal
metacyc.compound:ENT-KAUR-16-EN-19-AL metacycM:ENT-KAUR-16-EN-19-AL JCAVDWHQNFTFBW-XRNRSJMDSA-N	ent-kaurenal ent-kaur-16-en-19-al
hmdb:HMDB36728 chebi:10874 chebi:12814 chebi:23919 keggC:M_C11873 seedM:M_cpd08671	secondary/obsolete/fantasy identifier