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3-benzoyloxypropyl glucosinolate

MNXM14524 is deprecated and here replaced by MNXM1368147
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1368147 Image of MNXM1368147
referencechebi:145995
formulaC17H22NO11S2
global charge-1
mol weight480.493
InChIKeyCGAALQATDWOQFD-DLRNHMSSSA-M
InChIInChI=1S/C17H23NO11S2/c19-9-11-13(20)14(21)15(22)17(28-11)30-12(18-29-31(24,25)26)7-4-8-27-16(23)10-5-2-1-3-6-10/h1-3,5-6,11,13-15,17,19-22H,4,7-9H2,(H,24,25,26)/p-1/b18-12+/t11-,13-,14+,15-,17+/m1/s1
SMILESO=C(OCCC/C(=N\OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=CC=C1
MNX internals
InChI (mnx)InChI=1/C17H23NO11S2/c19-9-11-13(20)14(21)15(22)17(28-11)30-12(18-29-31(24,25)26)7-4-8-27-16(23)10-5-2-1-3-6-10/h1-3,5-6,11,13-15,17,19-22H,4,7-9H2,(H,24,25,26)/b18-12+/t11-,13-,14+,15-,17+/m1/s1 Image of MNXM1368147
SMILES (mnx)[CH:1]1=[CH:2][CH:5]=[C:10]([C:16](=[O:23])[O:27][CH2:8][CH2:4][CH2:7]/[C:12](=[N:18]\[O:29][S:31]([OH:24])(=[O:25])=[O:26])[S:30][C@H:17]2[C@H:15]([OH:22])[C@@H:14]([OH:21])[C@H:13]([OH:20])[C@@H:11]([CH2:9][OH:19])[O:28]2)[CH:6]=[CH:3]1
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:145995
chebi:145995
CGAALQATDWOQFD-DLRNHMSSSA-M 		3-benzoyloxypropyl glucosinolate