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3-Phenylpropyl glucosinolate

PropertiesImage
MNX_IDMNXM117615 Image of MNXM117615
referencechebi:191822
formulaC16H23NO9S2
global charge0
mol weight437.492
InChIKeyAAVHHGNQWFTUKS-SFQUDFHCSA-N
InChIInChI=1S/C16H23NO9S2/c18-9-11-13(19)14(20)15(21)16(25-11)27-12(17-26-28(22,23)24)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11,13-16,18-21H,4,7-9H2,(H,22,23,24)/b17-12+
SMILESO=S(=O)(O)O/N=C(\CCCC1=CC=CC=C1)SC1OC(CO)C(O)C(O)C1O
MNX internals
InChI (mnx)InChI=1/C16H23NO9S2/c18-9-11-13(19)14(20)15(21)16(25-11)27-12(17-26-28(22,23)24)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11,13-16,18-21H,4,7-9H2,(H,22,23,24)/b17-12+/t11?,13?,14?,15?,16? Image of MNXM117615
SMILES (mnx)[CH:1]1=[CH:2][CH:5]=[C:10]([CH2:7][CH2:4][CH2:8]/[C:12](=[N:17]\[O:26][S:28]([OH:22])(=[O:23])=[O:24])[S:27][CH:16]2[CH:15]([OH:21])[CH:14]([OH:20])[CH:13]([OH:19])[CH:11]([CH2:9][OH:18])[O:25]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:191822
chebi:191822
AAVHHGNQWFTUKS-SFQUDFHCSA-N 		3-Phenylpropyl glucosinolate
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-4-phenyl-N-sulooxybutanimidothioate
hmdb:HMDB0038422
AAVHHGNQWFTUKS-SFQUDFHCSA-N 		3-Phenylpropyl glucosinolate
1-thio-b-D-Glucopyranose 1-[N-(sulfooxy)benzenebutanimidate], 9ci
3-Phenylpropyl glucosinolic acid
[(E)-(4-phenyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}butylidene)amino]oxysulfonic acid
{[(E)-(4-phenyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}butylidene)amino]oxy}sulfonic acid
{[(e)-(4-phenyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}butylidene)amino]oxy}sulfonate
{[(e)-(4-phenyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}butylidene)amino]oxy}sulphonate
{[(e)-(4-phenyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}butylidene)amino]oxy}sulphonic acid

hmdb:HMDB38422 		secondary/obsolete/fantasy identifier