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demethyldeoxyspectinabilin

Properties

Image

Occurences in reactions

MNX_ID

MNXM746896

	#reac
in my sandbox	0
in MNXref (generic)	5
in models (compartimentalized)	0

formula

C₂₇H₃₀NO₅

charge

-1

mass

448.539

reference

chebi:142872

InChIKey

CELSPYRBTSNTTI-AQWWNALJSA-M

InChI

InChI=1S/C27H31NO5/c1-17(7-12-25-21(5)26(29)22(6)27(30)33-25)13-18(2)14-19(3)15-20(4)16-23-8-10-24(11-9-23)28(31)32/h8-11,13-16,30H,7,12H2,1-6H3/p-1/b17-13+,18-14+,19-15+,20-16+

SMILES

[CH3:1]/[C:17]([CH2:7][CH2:12][c:25]1[c:21]([CH3:5])[c:26](=[O:29])[c:22]([CH3:6])[c:27]([OH:30])[o:33]1)=[CH:13]\[C:18]([CH3:2])=[CH:14]\[C:19]([CH3:3])=[CH:15]\[C:20]([CH3:4])=[CH:16]\[c:23]1[cH:8][cH:10][c:24]([N+:28]([O-:31])=[O:32])[cH:11][cH:9]1

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:142872 chebi:142872	demethyldeoxyspectinabilin 3,5-dimethyl-4-oxo-6-[(3E,5E,7E,9E)-3,5,7,9-tetramethyl-10-(4-nitrophenyl)deca-3,5,7,9-tetraen-1-yl]-4H-pyran-2-olate demethyldeoxyspectinabilin(1-)
kegg.compound:C22179 keggC:C22179	Demethyldeoxyspectinabilin
CHEBI:142931 chebi:142931	demethyldeoxyspectinabilin 2-hydroxy-3,5-dimethyl-6-[(3E,5E,7E,9E)-3,5,7,9-tetramethyl-10-(4-nitrophenyl)deca-3,5,7,9-tetraen-1-yl]-4H-pyran-4-one
metacyc.compound:CPD-21835 metacycM:CPD-21835	demethyldeoxyspectinabilin 2-hydroxy-3,5-dimethyl-6-[(3E,5E,7E,9E)-3,5,7,9-tetramethyl-10-(4-nitrophenyl)deca-3,5,7,9-tetraen-1-yl]pyran-4-one
keggC:M_C22179	secondary/obsolete/fantasy identifier