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

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Kanzonol S

	Properties	Image
MNX_ID	MNXM58944
reference	chebi:179275
formula	C₂₂H₂₂O₈
global charge	0
mol weight	414.41
InChIKey	NMDAXWXNNIQNFH-ISAWABDASA-N
InChI	InChI=1S/C22H22O8/c1-11(10-29-12(2)23)3-5-14-16(25)8-18(27)21-19(28)9-20(30-22(14)21)13-4-6-15(24)17(26)7-13/h3-4,6-8,20,24-27H,5,9-10H2,1-2H3/b11-3+/t20-/m0/s1
SMILES	CC(=O)OC/C(C)=C/CC1=C(O)C=C(O)C2=C1O[C@H](C1=CC(O)=C(O)C=C1)CC2=O

MNX internals

InChI (mnx)	InChI=1/C22H22O8/c1-11(10-29-12(2)23)3-5-14-16(25)8-18(27)21-19(28)9-20(30-22(14)21)13-4-6-15(24)17(26)7-13/h3-4,6-8,20,24-27H,5,9-10H2,1-2H3/b11-3+/t20-/m0/s1
SMILES (mnx)	[CH3:1]/[C:11](=[CH:3]\[CH2:5][C:14]1=[C:22]2[C:21](=[C:18]([OH:27])[CH:8]=[C:16]1[OH:25])[C:19](=[O:28])[CH2:9][C@@H:20]([C:13]1=[CH:7][C:17]([OH:26])=[C:15]([OH:24])[CH:6]=[CH:4]1)[O:30]2)[CH2:10][O:29][C:12]([CH3:2])=[O:23]

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:179275 chebi:179275 NMDAXWXNNIQNFH-ISAWABDASA-N	Kanzonol S [(E)-4-[(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-8-yl]-2-methylbut-2-enyl] acetate
lipidmaps:LMPK12140412 lipidmapsM:LMPK12140412 NMDAXWXNNIQNFH-ISAWABDASA-N	Kanzonol S 5,7,3',4'-Tetrahydroxy-8-[4-(acetyloxy)-3-methyl-2-butenyl]flavanone