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InChI=1S/CH4O/c1-2/h2H,1H3
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ChEBI
> Main
CHEBI:27761 - (
S
)-prunasin
Main
ChEBI Ontology
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ChEBI Name
(
S
)-prunasin
ChEBI ID
CHEBI:27761
ChEBI ASCII Name
(S)-prunasin
Stars
This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs
CHEBI:18788, CHEBI:426
Supplier Information
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Formula
C14H17NO6
Net Charge
0
Average Mass
295.28792
Monoisotopic Mass
295.10559
InChI
InChI=1S/C14H17NO6/c15-
6-
9(8-
4-
2-
1-
3-
5-
8)
20-
14-
13(19)
12(18)
11(17)
10(7-
16)
21-
14/h1-
5,9-
14,16-
19H,7H2/t9-
,10-
,11-
,12+,13-
,14-
/m1/s1
InChIKey
ZKSZEJFBGODIJW-YOVYLDAJSA-N
SMILES
OC[C@H]1O[C@@H](O[C@H](C#N)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
Roles Classification
Biological Role
(s):
metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via
cyanogenic glycoside
)
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
(
S
)-prunasin (
CHEBI:27761
)
is a
prunasin (
CHEBI:25150
)
Incoming
(
S
)-4-hydroxymandelonitrile β-
D
-glucoside (
CHEBI:27826
)
has functional parent
(
S
)-prunasin (
CHEBI:27761
)
IUPAC Name
(2
S
)-(β-
D
-glucopyranosyloxy)(phenyl)acetonitrile
Synonyms
Sources
(2
S
)-sambunigrin
ChemIDplus
(
S
)-(β-
D
-glucopyranosyloxy)(phenyl)acetonitrile
ChEBI
(S)-Mandelonitrile beta-D-glucoside
KEGG COMPOUND
(
S
)-mandelonitrile β-
D
-glucoside
ChEBI
(
S
)-
O
-β-
D
-glucopyranosylmandelonitrile
ChEBI
(
S
)-sambunigrin
ChEBI
L
-prunasin
ChemIDplus
sambunigrin
ChemIDplus
Manual Xrefs
Databases
C00001454
KNApSAcK
C00844
KEGG COMPOUND
C04273
KEGG COMPOUND
CPD-20541
MetaCyc
FDB013582
FooDB
HMDB0034981
HMDB
View more database links
Registry Numbers
Types
Sources
91508
Beilstein Registry Number
Beilstein
99-18-3
CAS Registry Number
KEGG COMPOUND
99-19-4
CAS Registry Number
ChemIDplus
Citations
Types
Sources
10854744
PubMed citation
Europe PMC
32688921
PubMed citation
Europe PMC
IND43728879
Agricola citation
Europe PMC
Last Modified
15 January 2021