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

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flavalin A

	Properties	Image
MNX_ID	MNXM105148
reference	chebi:68384
formula	C₁₅H₂₂O₂
global charge	0
mol weight	234.339
InChIKey	GTARSQGFXOXFHP-UFKWSEITSA-N
InChI	InChI=1S/C15H22O2/c1-9-5-4-7-15-8-6-11-12(14(9,15)3)10(2)13(16-11)17-15/h4,7,9-13H,5-6,8H2,1-3H3/t9-,10?,11-,12+,13+,14-,15+/m0/s1
SMILES	CC1[C@@H]2O[C@H]3CC[C@@]4(C=CC[C@H](C)[C@@]4(C)[C@H]13)O2

MNX internals

InChI (mnx)	InChI=1/C15H22O2/c1-9-5-4-7-15-8-6-11-12(14(9,15)3)10(2)13(16-11)17-15/h4,7,9-13H,5-6,8H2,1-3H3/t9-,10?,11-,12+,13+,14-,15+/m0/s1
SMILES (mnx)	[CH3:1][C@H:9]1[CH2:5][CH:4]=[CH:7][C@:15]23[CH2:8][CH2:6][C@H:11]4[C@@H:12]([CH:10]([CH3:2])[C@H:13]([O:16]4)[O:17]2)[C@:14]13[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:68384 chebi:68384 GTARSQGFXOXFHP-UFKWSEITSA-N	flavalin A (1S,2R,3aS,5aS,9S,9aS,9bS)-1,9,9a-trimethyl-1,2,4,5,8,9,9a,9b-octahydro-3aH-2,5a-epoxynaphtho[2,1-b]furan rel-(1S,5S,6S,7S,8S,9R,11S)-5,6,8-trimethyl-10,14-dioxatetracyclo[7.4.1.0(1,6).0(7,11)]tetradec-2-ene