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

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Edulone A

	Properties	Image
MNX_ID	MNXM125199
reference	chebi:176039
formula	C₂₂H₂₂O₈
global charge	0
mol weight	414.41
InChIKey	MLTCCXPBXYMUMQ-UHFFFAOYSA-N
InChI	InChI=1S/C22H22O8/c1-8(7-29-10(3)23)12-16(24)13-15(19(27)17(12)25)22(4)6-5-11-9(2)21(28)30-20(14(11)22)18(13)26/h8,24-25,27H,5-7H2,1-4H3
SMILES	CC(=O)OCC(C)C1=C(O)C2=C(C(O)=C1O)C1(C)CCC3=C(C)C(=O)OC(=C31)C2=O

MNX internals

InChI (mnx)	InChI=1/C22H22O8/c1-8(7-29-10(3)23)12-16(24)13-15(19(27)17(12)25)22(4)6-5-11-9(2)21(28)30-20(14(11)22)18(13)26/h8,24-25,27H,5-7H2,1-4H3/t8?,22?
SMILES (mnx)	[CH3:1][CH:8]([CH2:7][O:29][C:10]([CH3:3])=[O:23])[C:12]1=[C:16]([OH:24])[C:13]2=[C:15]([C:19]([OH:27])=[C:17]1[OH:25])[C:22]1([CH3:4])[CH2:6][CH2:5][C:11]3=[C:9]([CH3:2])[C:21](=[O:28])[O:30][C:20](=[C:14]31)[C:18]2=[O:26]

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:176039 chebi:176039 MLTCCXPBXYMUMQ-UHFFFAOYSA-N	Edulone A 2-(3,4,6-trihydroxy-1,12-dimethyl-8,11-dioxo-10-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),12-pentaen-5-yl)propyl acetate
hmdb:HMDB0034960 MLTCCXPBXYMUMQ-UHFFFAOYSA-N	Edulone A 2-{3,4,6-trihydroxy-1,12-dimethyl-8,11-dioxo-10-oxatetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]hexadeca-2(7),3,5,9(16),12-pentaen-5-yl}propyl acetate 2-{3,4,6-trihydroxy-1,12-dimethyl-8,11-dioxo-10-oxatetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]hexadeca-2(7),3,5,9(16),12-pentaen-5-yl}propyl acetic acid
hmdb:HMDB34960	secondary/obsolete/fantasy identifier