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:36446 - propylglucosinolate
Main
ChEBI Ontology
Automatic Xrefs
Reactions
Pathways
Models
ChEBI Name
propylglucosinolate
ChEBI ID
CHEBI:36446
Definition
An alkylglucosinolate that is the conjugate base of propylglucosinolic acid.
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
Formula
C10H18NO9S2
Net Charge
-1
Average Mass
360.384
Monoisotopic Mass
360.04285
InChI
InChI=1S/C10H19NO9S2/c1-
2-
3-
6(11-
20-
22(16,17)
18)
21-
10-
9(15)
8(14)
7(13)
5(4-
12)
19-
10/h5,7-
10,12-
15H,2-
4H2,1H3,(H,16,17,18)
/p-
1/b11-
6-
/t5-
,7-
,8+,9-
,10+/m1/s1
InChIKey
WFJBUHOMGSOMHL-GLVDENFASA-M
SMILES
[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCC
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
propylglucosinolate (
CHEBI:36446
)
is a
alkylglucosinolate (
CHEBI:36445
)
propylglucosinolate (
CHEBI:36446
)
is conjugate base of
propylglucosinolic acid (
CHEBI:79341
)
Incoming
glucocheirolin (
CHEBI:5400
)
has functional parent
propylglucosinolate (
CHEBI:36446
)
glucoiberin (
CHEBI:5406
)
has functional parent
propylglucosinolate (
CHEBI:36446
)
glucoiberverin(1−) (
CHEBI:5407
)
has functional parent
propylglucosinolate (
CHEBI:36446
)
propylglucosinolic acid (
CHEBI:79341
)
is conjugate acid of
propylglucosinolate (
CHEBI:36446
)
IUPAC Name
1-
S
-
[(1
Z
)-
N
-
(sulfonatooxy)butanimidoyl]-
1-
thio-
β-
D
-
glucopyranose
Registry Number
Type
Source
8799967
Reaxys Registry Number
Reaxys
Citation
Type
Source
22197453
PubMed citation
Europe PMC
Last Modified
11 March 2016