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asperuloside

PropertiesImage
MNX_IDMNXM10750 Image of MNXM10750
referencechebi:2881
formulaC18H22O11
global charge0
mol weight414.363
InChIKeyIBIPGYWNOBGEMH-DILZHRMZSA-N
InChIInChI=1S/C18H22O11/c1-6(20)25-4-7-2-9-12-8(16(24)27-9)5-26-17(11(7)12)29-18-15(23)14(22)13(21)10(3-19)28-18/h2,5,9-15,17-19,21-23H,3-4H2,1H3/t9-,10+,11+,12-,13+,14-,15+,17-,18-/m0/s1
SMILESCC(=O)OCC1=C[C@@H]2OC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]1[C@@H]32
MNX internals
InChI (mnx)InChI=1/C18H22O11/c1-6(20)25-4-7-2-9-12-8(16(24)27-9)5-26-17(11(7)12)29-18-15(23)14(22)13(21)10(3-19)28-18/h2,5,9-15,17-19,21-23H,3-4H2,1H3/t9-,10+,11+,12-,13+,14-,15+,17-,18-/m0/s1 Image of MNXM10750
SMILES (mnx)[CH3:1][C:6](=[O:20])[O:25][CH2:4][C:7]1=[CH:2][C@H:9]2[C@@H:12]3[C:8](=[CH:5][O:26][C@@H:17]([O:29][C@H:18]4[C@H:15]([OH:23])[C@@H:14]([OH:22])[C@H:13]([OH:21])[C@@H:10]([CH2:3][OH:19])[O:28]4)[C@H:11]13)[C:16](=[O:24])[O:27]2
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)1
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:2881
chebi:2881
IBIPGYWNOBGEMH-DILZHRMZSA-N 		asperuloside
[(2aS,4aS,5S,7bS)-5-(beta-D-glucopyranosyloxy)-1-oxo-2a,4a,5,7b-tetrahydro-1H-2,6-dioxacyclopenta[cd]inden-4-yl]methyl acetate

seed.compound:cpd06661
seedM:cpd06661
kegg.compound:C09769
keggC:C09769
IBIPGYWNOBGEMH-DILZHRMZSA-N 		Asperuloside

keggC:M_C09769
seedM:M_cpd06661 		secondary/obsolete/fantasy identifier