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

Feedback

Citromitin

	Properties	Image
MNX_ID	MNXM120643
reference	chebi:175995
formula	C₂₁H₂₄O₈
global charge	0
mol weight	404.415
InChIKey	LTRBUBSPQISFFL-UHFFFAOYSA-N
InChI	InChI=1S/C21H24O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-9,14H,10H2,1-6H3
SMILES	COC1=C(OC)C=C(C2CC(=O)C3=C(O2)C(OC)=C(OC)C(OC)=C3OC)C=C1

MNX internals

InChI (mnx)	InChI=1/C21H24O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-9,14H,10H2,1-6H3/t14?
SMILES (mnx)	[CH3:1][O:23][C:13]1=[C:15]([O:24][CH3:2])[CH:9]=[C:11]([CH:14]2[CH2:10][C:12](=[O:22])[C:16]3=[C:18]([C:20]([O:27][CH3:5])=[C:21]([O:28][CH3:6])[C:19]([O:26][CH3:4])=[C:17]3[O:25][CH3:3])[O:29]2)[CH:7]=[CH:8]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
CHEBI:175995 chebi:175995 LTRBUBSPQISFFL-UHFFFAOYSA-N	Citromitin 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-2,3-dihydrochromen-4-one
hmdb:HMDB0037313 LTRBUBSPQISFFL-UHFFFAOYSA-N	Citromitin 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-2,3-dihydro-1-benzopyran-4-one 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-3,4-dihydro-2H-1-benzopyran-4-one 3',4',5,6,7,8-Hexamethoxyflavanone
hmdb:HMDB37313	secondary/obsolete/fantasy identifier