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

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patulitrin

	Properties	Image
MNX_ID	MNXM68980
reference	chebi:192441
formula	C₂₂H₂₂O₁₃
global charge	0
mol weight	494.405
InChIKey	AFCDXKGLUDDXCK-LMTLLXHESA-N
InChI	InChI=1S/C22H22O13/c1-32-21-11(34-22-19(31)17(29)14(26)12(6-23)35-22)5-10-13(16(21)28)15(27)18(30)20(33-10)7-2-3-8(24)9(25)4-7/h2-5,12,14,17,19,22-26,28-31H,6H2,1H3/t12-,14-,17+,19-,22-/m1/s1
SMILES	COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2OC(C3=CC(O)=C(O)C=C3)=C(O)C(=O)C2=C1O

MNX internals

InChI (mnx)	InChI=1/C22H22O13/c1-32-21-11(34-22-19(31)17(29)14(26)12(6-23)35-22)5-10-13(16(21)28)15(27)18(30)20(33-10)7-2-3-8(24)9(25)4-7/h2-5,12,14,17,19,22-26,28-31H,6H2,1H3/t12-,14-,17+,19-,22-/m1/s1
SMILES (mnx)	[CH3:1][O:32][C:21]1=[C:11]([O:34][C@H:22]2[C@H:19]([OH:31])[C@@H:17]([OH:29])[C@H:14]([OH:26])[C@@H:12]([CH2:6][OH:23])[O:35]2)[CH:5]=[C:10]2[C:13](=[C:16]1[OH:28])[C:15](=[O:27])[C:18]([OH:30])=[C:20]([C:7]1=[CH:4][C:9]([OH:25])=[C:8]([OH:24])[CH:3]=[CH:2]1)[O:33]2

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	2
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:192441 chebi:192441 AFCDXKGLUDDXCK-LMTLLXHESA-N	patulitrin 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
seed.compound:cpd35742 seedM:cpd35742 AFCDXKGLUDDXCK-LMTLLXHESA-M	2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-methoxy-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one patulitrin
lipidmaps:LMPK12112914 lipidmapsM:LMPK12112914 AFCDXKGLUDDXCK-LMTLLXHESA-N	Patuletin 7-glucoside
metacyc.compound:CPD-14909 metacycM:CPD-14909 AFCDXKGLUDDXCK-LMTLLXHESA-M	patulitrin 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-methoxy-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
seedM:M_cpd35742	secondary/obsolete/fantasy identifier