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

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1,2-dihydro-alpha-santonin

MNXM2305 is deprecated and here replaced by MNXM1371430
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM1371430
reference	chebi:16850
formula	C₁₅H₂₀O₃
global charge	0
mol weight	248.322
InChIKey	TYHGCPJCCQBRMP-BOCCBSBMSA-N
InChI	InChI=1S/C15H20O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h8,10,13H,4-7H2,1-3H3/t8-,10-,13-,15-/m0/s1
SMILES	CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)CCC1=O

MNX internals

InChI (mnx)	InChI=1/C15H20O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h8,10,13H,4-7H2,1-3H3/t8-,10-,13-,15-/m0/s1
SMILES (mnx)	[CH3:1][C@H:8]1[C@@H:10]2[CH2:4][CH2:6][C@@:15]3([CH3:3])[CH2:7][CH2:5][C:11](=[O:16])[C:9]([CH3:2])=[C:12]3[C@H:13]2[O:18][C:14]1=[O:17]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	3
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:16850 chebi:16850 TYHGCPJCCQBRMP-BOCCBSBMSA-N	1,2-dihydro-alpha-santonin (+)-1,2-dihydro-alpha-santonin (+)-dihydro-alpha-santonin (3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,5,5a,6,7,9b-hexahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione 1,2-Dihydro-alpha-santonin 1,2-Dihydrosantonin dihydrosantonin
kegg.compound:C02771 keggC:C02771 TYHGCPJCCQBRMP-BOCCBSBMSA-N	1,2-Dihydrosantonin 1,2-Dihydro-alpha-santonin
seed.compound:cpd01787 seedM:cpd01787 TYHGCPJCCQBRMP-BOCCBSBMSA-N	1,2-Dihydrosantonin 1,2-Dihydro-alpha-santonin 1,2-dihydrosantonin
chebi:11154 chebi:20207 chebi:502 keggC:M_C02771 seedM:M_cpd01787	secondary/obsolete/fantasy identifier