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(Z)-glucobrassicin

MNXM57381 is deprecated and here replaced by MNXM1370102
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1370102 Image of MNXM1370102
referencechebi:187898
formulaC16H19N2O9S2
global charge-1
mol weight447.467
InChIKeyDNDNWOWHUWNBCK-PIAXYHQTSA-M
InChIInChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/p-1/b18-12-/t11-,13-,14+,15-,16+/m1/s1
SMILESO=S(=O)([O-])O/N=C(/CC1=CNC2=CC=CC=C12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
MNX internals
InChI (mnx)InChI=1/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13-,14+,15-,16+/m1/s1 Image of MNXM1370102
SMILES (mnx)[CH:1]1=[CH:2][CH:4]=[C:10]2[C:9](=[CH:3]1)[C:8]([CH2:5]/[C:12](=[N:18]/[O:27][S:29]([OH:23])(=[O:24])=[O:25])[S:28][C@H:16]1[C@H:15]([OH:22])[C@@H:14]([OH:21])[C@H:13]([OH:20])[C@@H:11]([CH2:7][OH:19])[O:26]1)=[CH:6][NH:17]2
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)15
in models (compartimentalized) 1
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:187898
chebi:187898
DNDNWOWHUWNBCK-PIAXYHQTSA-M 		(Z)-glucobrassicin
(Z)-glucobrassicin(1-)

seed.compound:cpd03467
seedM:cpd03467
DNDNWOWHUWNBCK-PIAXYHQTSA-M 		Glucobrassicin
3-IMG
3-indolymethyl glucosinolate
3-indolymethyl-glucosinolate
Indolylmethyl glucosinolate
Indolylmethyl-glucosinolate
glucobrassicin
indolylmethyl glucosinolate
indolylmethyl-glucosinolate

metacyc.compound:CPD-1863
metacycM:CPD-1863
DNDNWOWHUWNBCK-PIAXYHQTSA-M 		glucobrassicin
3-IMG
3-indolymethyl glucosinolate
3-indolymethyl-glucosinolate
indolylmethyl glucosinolate
indolylmethyl-glucosinolate

seedM:M_cpd03467 		secondary/obsolete/fantasy identifier