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

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arborescin

	Properties	Image
MNX_ID	MNXM152317
reference	chebi:73226
formula	C₁₅H₂₀O₃
global charge	0
mol weight	248.322
InChIKey	CBRKCJOSZHRKFH-UVGOUCATSA-N
InChI	InChI=1S/C15H20O3/c1-8-4-7-15-11(8)12-10(9(2)13(16)17-12)5-6-14(15,3)18-15/h4,9-12H,5-7H2,1-3H3/t9-,10-,11+,12-,14-,15+/m0/s1
SMILES	CC1=CC[C@]23O[C@@]2(C)CC[C@@H]2[C@H](OC(=O)[C@H]2C)[C@@H]13

MNX internals

InChI (mnx)	InChI=1/C15H20O3/c1-8-4-7-15-11(8)12-10(9(2)13(16)17-12)5-6-14(15,3)18-15/h4,9-12H,5-7H2,1-3H3/t9-,10-,11+,12-,14-,15+/m0/s1
SMILES (mnx)	[CH3:1][C:8]1=[CH:4][CH2:7][C@@:15]23[C@H:11]1[C@@H:12]1[C@@H:10]([CH2:5][CH2:6][C@:14]2([CH3:3])[O:18]3)[C@H:9]([CH3:2])[C:13](=[O:16])[O:17]1

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
reactome:R-ALL-3296411 reactomeM:R-ALL-3296411 CHEBI:73226 chebi:73226 CBRKCJOSZHRKFH-UVGOUCATSA-N	arborescin (3aR,4aS,6aS,7S,9aS,9bR)-1,4a,7-trimethyl-5,6,6a,7,9a,9b-hexahydro-3H-oxireno[8,8a]azuleno[4,5-b]furan-8(4aH)-one 1,10-epoxy-6beta-hydroxy-1beta,5beta,7alpha-guiai-3-en-12-oic acid gamma-lactone