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

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Ambrosin

	Properties	Image
MNX_ID	MNXM41734
reference	chebi:2629
formula	C₁₅H₁₈O₃
global charge	0
mol weight	246.306
InChIKey	IFXGCKRDLITNAU-JHSUYXJUSA-N
InChI	InChI=1S/C15H18O3/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(15)16/h6-8,10-11,13H,2,4-5H2,1,3H3/t8-,10-,11-,13+,15-/m0/s1
SMILES	C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@@H]1C=CC(=O)[C@@]21C

MNX internals

InChI (mnx)	InChI=1/C15H18O3/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(15)16/h6-8,10-11,13H,2,4-5H2,1,3H3/t8-,10-,11-,13+,15-/m0/s1
SMILES (mnx)	[CH3:1][C@H:8]1[CH2:4][CH2:5][C@H:10]2[C:9](=[CH2:2])[C:14](=[O:17])[O:18][C@H:13]2[C@@:15]2([CH3:3])[C@H:11]1[CH:6]=[CH:7][C:12]2=[O:16]

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:2629 chebi:2629 IFXGCKRDLITNAU-JHSUYXJUSA-N	Ambrosin
seed.compound:cpd06187 seedM:cpd06187 IFXGCKRDLITNAU-JHSUYXJUSA-N	Ambrosin 10alphaH-Ambrosa-2,11(13)-dien-12-oic acid, 6beta-hydroxy-4-oxo-, gamma-lactone 6beta-Hydroxy-4-oxo-10alphaH-ambrosa-2,11(13)-dien-12-oic acid gamma-lactone
kegg.compound:C09292 keggC:C09292 IFXGCKRDLITNAU-JHSUYXJUSA-N	Ambrosin 6beta-Hydroxy-4-oxo-10alphaH-ambrosa-2,11(13)-dien-12-oic acid gamma-lactone
keggC:M_C09292 seedM:M_cpd06187	secondary/obsolete/fantasy identifier