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InChI=1S/CH4O/c1-2/h2H,1H3
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ChEBI
> Main
CHEBI:31240 - Aspoxicillin
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ChEBI Ontology
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ChEBI Name
Aspoxicillin
ChEBI ID
CHEBI:31240
Stars
This entity has been manually annotated by a third party.
Supplier Information
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Formula
C21H27N5O7S
Net Charge
0
Average Mass
493.535
Monoisotopic Mass
493.16312
InChI
InChI=1S/C21H27N5O7S/c1-
21(2)
15(20(32)
33)
26-
18(31)
14(19(26)
34-
21)
25-
17(30)
13(9-
4-
6-
10(27)
7-
5-
9)
24-
16(29)
11(22)
8-
12(28)
23-
3/h4-
7,11,13-
15,19,27H,8,22H2,1-
3H3,(H,23,28)
(H,24,29)
(H,25,30)
(H,32,33)
/t11-
,13-
,14-
,15+,19-
/m1/s1
InChIKey
BHELIUBJHYAEDK-OAIUPTLZSA-N
SMILES
CNC(=O)C[C@@H](N)C(=O)N[C@@H](C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O)c1ccc(O)cc1
Roles Classification
Chemical Role
(s):
Bronsted base
A molecular entity capable of accepting a hydron from a donor (Br
o
nsted acid).
(via
organic amino compound
)
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
Aspoxicillin (
CHEBI:31240
)
is a
peptide (
CHEBI:16670
)
Synonym
Source
Aspoxicillin
KEGG COMPOUND
Manual Xrefs
Databases
248
DrugCentral
C13269
KEGG COMPOUND
D07469
KEGG DRUG
View more database links
Registry Number
Type
Source
63358-49-6
CAS Registry Number
KEGG COMPOUND
Last Modified
22 February 2017