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

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Lindleyin

	Properties	Image
MNX_ID	MNXM127363
reference	chebi:169434
formula	C₂₃H₂₆O₁₁
global charge	0
mol weight	478.45
InChIKey	BJYRNIFAMMOVGW-OXUVVOBNSA-N
InChI	InChI=1S/C23H26O11/c1-11(24)2-3-12-4-6-14(7-5-12)33-23-21(30)20(29)19(28)17(34-23)10-32-22(31)13-8-15(25)18(27)16(26)9-13/h4-9,17,19-21,23,25-30H,2-3,10H2,1H3/t17-,19-,20+,21-,23-/m1/s1
SMILES	CC(=O)CCC1=CC=C(O[C@@H]2O[C@H](COC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](O)[C@H](O)[C@H]2O)C=C1

MNX internals

InChI (mnx)	InChI=1/C23H26O11/c1-11(24)2-3-12-4-6-14(7-5-12)33-23-21(30)20(29)19(28)17(34-23)10-32-22(31)13-8-15(25)18(27)16(26)9-13/h4-9,17,19-21,23,25-30H,2-3,10H2,1H3/t17-,19-,20+,21-,23-/m1/s1
SMILES (mnx)	[CH3:1][C:11]([CH2:2][CH2:3][C:12]1=[CH:5][CH:7]=[C:14]([O:33][C@H:23]2[C@H:21]([OH:30])[C@@H:20]([OH:29])[C@H:19]([OH:28])[C@@H:17]([CH2:10][O:32][C:22]([C:13]3=[CH:8][C:15]([OH:25])=[C:18]([OH:27])[C:16]([OH:26])=[CH:9]3)=[O:31])[O:34]2)[CH:6]=[CH:4]1)=[O:24]

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:169434 chebi:169434 BJYRNIFAMMOVGW-OXUVVOBNSA-N	Lindleyin [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(3-oxobutyl)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
hmdb:HMDB0030470 BJYRNIFAMMOVGW-UHFFFAOYSA-N	Lindleyin Isolindleyin {3,4,5-trihydroxy-6-[4-(3-oxobutyl)phenoxy]oxan-2-yl}methyl 3,4,5-trihydroxybenzoate {3,4,5-trihydroxy-6-[4-(3-oxobutyl)phenoxy]oxan-2-yl}methyl 3,4,5-trihydroxybenzoic acid
hmdb:HMDB30470	secondary/obsolete/fantasy identifier