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

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flavalin B

	Properties	Image
MNX_ID	MNXM105149
reference	chebi:68385
formula	C₁₅H₂₂O₃
global charge	0
mol weight	250.338
InChIKey	FWWRXBATPXVGGD-KXPNOOGQSA-N
InChI	InChI=1S/C15H22O3/c1-9-5-4-7-15-8-6-11(16)12(14(9,15)3)10(2)13(17)18-15/h4,7,9-10,12-13,17H,5-6,8H2,1-3H3/t9-,10-,12+,13-,14-,15+/m0/s1
SMILES	C[C@@H]1[C@@H](O)O[C@@]23C=CC[C@H](C)[C@@]2(C)[C@H]1C(=O)CC3

MNX internals

InChI (mnx)	InChI=1/C15H22O3/c1-9-5-4-7-15-8-6-11(16)12(14(9,15)3)10(2)13(17)18-15/h4,7,9-10,12-13,17H,5-6,8H2,1-3H3/t9-,10-,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:11](=[O:16])[C@@H:12]([C@H:10]([CH3:2])[C@@H:13]([OH:17])[O:18]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:68385 chebi:68385 FWWRXBATPXVGGD-KXPNOOGQSA-N	flavalin B (1S,4aS,8S,8aS,10S,11S)-10-hydroxy-8,8a,11-trimethyl-1,3,4,7,8,8a-hexahydro-2H-4a,1-(epoxyethano)naphthalen-2-one rel-(1S,4aS,8S,8aS,10S,11S)-10-hydroxy-8,8a,11-trimethyl-1,3,4,7,8,8a-hexahydro-2H-4a,1-(epoxyethano)naphthalen-2-one