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

Feedback

Carajuron

	Properties	Image
MNX_ID	MNXM45474
reference	chebi:184499
formula	C₁₆H₁₅O₅
global charge	1
mol weight	287.291
InChIKey	ZQBQYJKZPOPIES-UHFFFAOYSA-O
InChI	InChI=1S/C16H14O5/c1-20-16-11-6-7-13(9-2-4-10(17)5-3-9)21-14(11)8-12(18)15(16)19/h2-8,11-12,18H,1H3,(H-,17,19)/p+1
SMILES	COC1=C(O)C(O)C=C2[O+]=C(C3=CC=C(O)C=C3)C=CC21

MNX internals

InChI (mnx)	InChI=1/C16H14O5/c1-20-16-11-6-7-13(9-2-4-10(17)5-3-9)21-14(11)8-12(18)15(16)19/h2-8,11-12,18H,1H3,(H-,17,19)/t11?,12?
SMILES (mnx)	[CH3:1][O:20][C:16]1=[C:15]([O-:19])[CH:12]([OH:18])[CH:8]=[C:14]2[CH:11]1[CH:6]=[CH:7][C:13]([C:9]1=[CH:3][CH:5]=[C:10]([OH:17])[CH:4]=[CH:2]1)=[O+:21]2

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:184499 chebi:184499 ZQBQYJKZPOPIES-UHFFFAOYSA-O	Carajuron 2-(4-hydroxyphenyl)-5-methoxy-4a,7-dihydrochromen-1-ium-6,7-diol
lipidmaps:LMPK12010442 lipidmapsM:LMPK12010442 ZQBQYJKZPOPIES-UHFFFAOYSA-O	Carajuron 6,7,4'-Trihydroxy-5-methoxy-flavylium