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4-O-alpha-D-Galactopyranosylcalystegine B2

PropertiesImage
MNX_IDMNXM118005 Image of MNXM118005
referencechebi:168961
formulaC13H23NO9
global charge0
mol weight337.325
InChIKeyIWKGAFMTKIYREN-UHFFFAOYSA-N
InChIInChI=1S/C13H23NO9/c15-3-5-6(16)7(17)8(18)12(22-5)23-10-4-1-2-13(21,14-4)11(20)9(10)19/h4-12,14-21H,1-3H2
SMILESOCC1OC(OC2C3CCC(O)(N3)C(O)C2O)C(O)C(O)C1O
MNX internals
InChI (mnx)InChI=1/C13H23NO9/c15-3-5-6(16)7(17)8(18)12(22-5)23-10-4-1-2-13(21,14-4)11(20)9(10)19/h4-12,14-21H,1-3H2/t4?,5?,6?,7?,8?,9?,10?,11?,12?,13? Image of MNXM118005
SMILES (mnx)[CH2:1]1[CH2:2][C:13]2([OH:21])[CH:11]([OH:20])[CH:9]([OH:19])[CH:10]([O:23][CH:12]3[CH:8]([OH:18])[CH:7]([OH:17])[CH:6]([OH:16])[CH:5]([CH2:3][OH:15])[O:22]3)[CH:4]1[NH:14]2
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
IdentifierDescription

CHEBI:168961
chebi:168961
IWKGAFMTKIYREN-UHFFFAOYSA-N 		4-O-alpha-D-Galactopyranosylcalystegine B2
4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-azabicyclo[3.2.1]octane-1,2,3-triol
hmdb:HMDB0038228
IWKGAFMTKIYREN-UHFFFAOYSA-N 		4-O-alpha-D-Galactopyranosylcalystegine B2
4-O-a-D-Galactopyranosylcalystegine b2
4-O-alpha-D-galactopyranosylcalystegine b2
4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8-azabicyclo[3.2.1]octane-1,2,3-triol

hmdb:HMDB38228 		secondary/obsolete/fantasy identifier