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isoscoparin

MNXM4626 is deprecated and here replaced by MNXM736534
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM736534 Image of MNXM736534
referencechebi:58407
formulaC22H21O11
global charge-1
mol weight461.399
InChIKeyKOMUHHCFAXYRPO-DGHBBABESA-M
InChIInChI=1S/C22H22O11/c1-31-13-4-8(2-3-9(13)24)12-5-10(25)16-14(32-12)6-11(26)17(19(16)28)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,15,18,20-24,26-30H,7H2,1H3/p-1/t15-,18-,20+,21-,22+/m1/s1
SMILESCOC1=C(O)C=CC(C2=CC(=O)C3=C(C=C([O-])C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C3O)O2)=C1
MNX internals
InChI (mnx)InChI=1/C22H22O11/c1-31-13-4-8(2-3-9(13)24)12-5-10(25)16-14(32-12)6-11(26)17(19(16)28)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,15,18,20-24,26-30H,7H2,1H3/t15-,18-,20+,21-,22+/m1/s1 Image of MNXM736534
SMILES (mnx)[CH3:1][O:31][C:13]1=[C:9]([OH:24])[CH:3]=[CH:2][C:8]([C:12]2=[CH:5][C:10](=[O:25])[C:16]3=[C:14]([CH:6]=[C:11]([OH:26])[C:17]([C@H:22]4[C@H:21]([OH:30])[C@@H:20]([OH:29])[C@H:18]([OH:27])[C@@H:15]([CH2:7][OH:23])[O:33]4)=[C:19]3[OH:28])[O:32]2)=[CH:4]1
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
IdentifierDescription

CHEBI:58407
chebi:58407
KOMUHHCFAXYRPO-DGHBBABESA-M 		isoscoparin
(1S)-1,5-anhydro-1-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-oxido-4-oxo-4H-chromen-6-yl]-D-glucitol
isoscoparin-7-olate

lipidmaps:LMPK12110738
lipidmapsM:LMPK12110738
KOMUHHCFAXYRPO-DGHBBABESA-N 		Isoscoparin

kegg.compound:C05990
keggC:C05990
KOMUHHCFAXYRPO-DGHBBABESA-N 		Isoscoparine
C-Glucosyl-6 chrysoeriol
Chrysoeriol 6-C-glucoside
Isoscoparin

seed.compound:cpd03565
seedM:cpd03565
KOMUHHCFAXYRPO-DGHBBABESA-M 		Isoscoparin
C-Glucosyl-6 chrysoeriol
C-glucosyl-6-chrysoeriol
Chrysoeriol 6-C-glucoside
Isoscoparine
isocoparin
isoscoparine

metacyc.compound:ISOSCOPARIN
metacycM:ISOSCOPARIN
KOMUHHCFAXYRPO-DGHBBABESA-M 		isoscoparine
C-glucosyl-6-chrysoeriol
isocoparin

CHEBI:18200
chebi:18200
KOMUHHCFAXYRPO-DGHBBABESA-N 		isoscoparin
(1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-D-glucitol
6-beta-D-glucopyranosyl-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one
C-glucosyl-6 chrysoeriol
chrysoeriol 6-C-glucoside
isoorientin 3'-O-methyl ether
isoorientin 3'-methyl ether
isoscoparine

chebi:14480
chebi:24924
chebi:6057
keggC:M_C05990
seedM:M_cpd03565 		secondary/obsolete/fantasy identifier