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ChEBI
> Main
CHEBI:51691 - apalcillin
Main
ChEBI Ontology
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ChEBI Name
apalcillin
ChEBI ID
CHEBI:51691
Stars
This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula
C25H23N5O6S
Net Charge
0
Average Mass
521.54622
Monoisotopic Mass
521.13690
InChI
InChI=1S/C25H23N5O6S/c1-
25(2)
19(24(35)
36)
30-
22(34)
17(23(30)
37-
25)
29-
21(33)
15(12-
7-
4-
3-
5-
8-
12)
28-
20(32)
13-
11-
27-
14-
9-
6-
10-
26-
16(14)
18(13)
31/h3-
11,15,17,19,23H,1-
2H3,(H,27,31)
(H,28,32)
(H,29,33)
(H,35,36)
/t15-
,17-
,19+,23-
/m1/s1
InChIKey
XMQVYNAURODYCQ-SLFBBCNNSA-N
SMILES
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(NC(=O)c1cnc2cccnc2c1O)c1ccccc1)C(O)=O
Roles Classification
Chemical Role
(s):
Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Br
o
nsted base).
(via
oxoacid
)
Biological Role
(s):
allergen
A chemical compound, or part thereof, which causes the onset of an allergic reaction by interacting with any of the molecular pathways involved in an allergy.
(via
penicillin
)
antimicrobial agent
A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.
(via
heterocyclic antibiotic
)
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
apalcillin (
CHEBI:51691
)
is a
1,5-naphthyridine derivative (
CHEBI:73540
)
apalcillin (
CHEBI:51691
)
is a
penicillin (
CHEBI:17334
)
apalcillin (
CHEBI:51691
)
is conjugate acid of
apalcillin(1−) (
CHEBI:51699
)
Incoming
apalcillin(1−) (
CHEBI:51699
)
is conjugate base of
apalcillin (
CHEBI:51691
)
IUPAC Name
6β-
{(2
R
)-
2-
[(4-
hydroxy-
1,5-
naphthyridin-
3-
yl)carboxamido]-
2-
phenylacetamido}-
2,2-
dimethylpenam-
3α-
carboxylic acid
INNs
Sources
apalcillin
ChEBI
apalcilline
ChemIDplus
apalcillinum
ChemIDplus
Synonyms
Sources
(2
S
,5
R
,6
R
)-
6-
{[(2
R
)-
2-
{[(4-
hydroxy-
1,5-
naphthyridin-
3-
yl)carbonyl]amino}-
2-
phenylacetyl]amino}-
3,3-
dimethyl-
7-
oxo-
4-
thia-
1-
azabicyclo[3.2.0]heptane-
2-
carboxylic acid
IUPAC
apalcilina
ChemIDplus
Manual Xref
Database
227
DrugCentral
View more database links
Registry Numbers
Types
Sources
6030446
Beilstein Registry Number
ChemIDplus
63469-19-2
CAS Registry Number
ChemIDplus
6494943
Beilstein Registry Number
Beilstein
Last Modified
22 February 2017