Services
Research
Training
Industry
About us
ChEBI
Examples:
iron*
,
InChI=1S/CH4O/c1-2/h2H,1H3
,
caffeine
Advanced
Home
Advanced Search
Browse
Documentation
Download
Tools
About ChEBI
Submit
Contact us
DiNA
Statistics
Entity of the Month
Periodic Table
Ontology
Train online
User Manual
Annotation Manual
Developer Manual
FAQ's
BiNChE
libChEBI
Web Services
ChEBI
> Main
CHEBI:64962 - glucobrassicin(1−)
Main
ChEBI Ontology
Automatic Xrefs
Reactions
Pathways
Models
ChEBI Name
glucobrassicin(1−)
ChEBI ID
CHEBI:64962
ChEBI ASCII Name
glucobrassicin(1-)
Definition
An indolylmethylglucosinolate that is the conjugate base of glucobrassicin, obtained by deprotonation of the sulfo group.
Stars
This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download
Molfile
XML
SDF
Find compounds which contain this structure
Find compounds which resemble this structure
Take structure to the Advanced Search
Wikipedia
License
Read full article at Wikipedia
Formula
C16H19N2O9S2
Net Charge
-1
Average Mass
447.46100
Monoisotopic Mass
447.05375
InChI
InChI=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/t11-
,13-
,14+,15-
,16+/m1/s1
InChIKey
DNDNWOWHUWNBCK-JZYAIQKZSA-M
SMILES
OC[C@H]1O[C@@H](SC(Cc2c[nH]c3ccccc23)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
Roles Classification
Biological Role
(s):
plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
(via
glucosinolate
)
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
glucobrassicin(1−) (
CHEBI:64962
)
is a
indolylmethylglucosinolate (
CHEBI:24796
)
glucobrassicin(1−) (
CHEBI:64962
)
is conjugate base of
glucobrassicin (
CHEBI:29028
)
Incoming
glucobrassicin (
CHEBI:29028
)
is conjugate acid of
glucobrassicin(1−) (
CHEBI:64962
)
IUPAC Name
1-
S
-
[2-
(1
H
-
indol-
3-
yl)-
N
-
(sulfonatooxy)ethanimidoyl]-
1-
thio-
β-
D
-
glucopyranose
Synonyms
Sources
glucobrassicin
UniProt
glucobrassicin anion
ChEBI
Manual Xrefs
Databases
C05837
KEGG COMPOUND
CPD-1863
MetaCyc
Glucobrassicin
Wikipedia
View more database links
Registry Number
Type
Source
4167525
Reaxys Registry Number
Reaxys
Last Modified
12 April 2017