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InChI=1S/CH4O/c1-2/h2H,1H3
,
caffeine
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ChEBI
> Main
CHEBI:3414 - carfecillin
Main
ChEBI Ontology
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ChEBI Name
carfecillin
ChEBI ID
CHEBI:3414
Stars
This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Molfile
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SDF
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Formula
C23H22N2O6S
Net Charge
0
Average Mass
454.49666
Monoisotopic Mass
454.11986
InChI
InChI=1S/C23H22N2O6S/c1-
23(2)
17(21(28)
29)
25-
19(27)
16(20(25)
32-
23)
24-
18(26)
15(13-
9-
5-
3-
6-
10-
13)
22(30)
31-
14-
11-
7-
4-
8-
12-
14/h3-
12,15-
17,20H,1-
2H3,(H,24,26)
(H,28,29)
/t15?,16-
,17+,20-
/m1/s1
InChIKey
NZDASSHFKWDBBU-KVMCETHSSA-N
SMILES
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(=O)Oc1ccccc1)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
carfecillin (
CHEBI:3414
)
has functional parent
carbenicillin (
CHEBI:3393
)
carfecillin (
CHEBI:3414
)
is a
penicillin (
CHEBI:17334
)
carfecillin (
CHEBI:3414
)
is conjugate acid of
carfecillin(1−) (
CHEBI:51906
)
Incoming
carfecillin(1−) (
CHEBI:51906
)
is conjugate base of
carfecillin (
CHEBI:3414
)
IUPAC Name
2,2-dimethyl-6β-[(3-oxo-3-phenoxy-2-phenylpropanoyl)amino]penam-3α-carboxylic acid
INNs
Sources
carfecilina
ChemIDplus
carfecilline
ChemIDplus
carfecillinum
ChemIDplus
Synonyms
Sources
(2
S
,5
R
,6
R
)-
3,3-
dimethyl-
7-
oxo-
6-
[(3-
oxo-
3-
phenoxy-
2-
phenylpropanoyl)amino]-
4-
thia-
1-
azabicyclo[3.2.0]heptane-
2-
carboxylic acid
IUPAC
6-(2-Phenoxycarbonyl-2-phenylacetamido)penicillansäure
ChemIDplus
Carbenicillin phenyl
KEGG COMPOUND
carbenicillin phenyl ester
ChemIDplus
Carfecillin
KEGG COMPOUND
Manual Xrefs
Databases
507
DrugCentral
C11752
KEGG COMPOUND
View more database links
Registry Numbers
Types
Sources
1095507
Beilstein Registry Number
ChemIDplus
27025-49-6
CAS Registry Number
KEGG COMPOUND
27025-49-6
CAS Registry Number
ChemIDplus
5405930
Beilstein Registry Number
Beilstein
Last Modified
22 February 2017