CHEBI:94363 - 1-ethoxycarbonyloxyethyl (2S,5S,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 1-ethoxycarbonyloxyethyl (2S,5S,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
ChEBI ID CHEBI:94363
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C21H27N3O7S
Net Charge 0
Average Mass 465.522
Monoisotopic Mass 465.15697
InChI InChI=1S/C21H27N3O7S/c1-5-29-20(28)31-11(2)30-19(27)15-21(3,4)32-18-14(17(26)24(15)18)23-16(25)13(22)12-9-7-6-8-10-12/h6-11,13-15,18H,5,22H2,1-4H3,(H,23,25)/t11?,13-,14-,15+,18+/m1/s1
InChIKey PFOLLRNADZZWEX-NTCDUUMSSA-N
SMILES CCOC(=O)OC(C)OC(=O)[C@H]1C(S[C@@H]2N1C(=O)[C@H]2NC(=O)[C@@H](C3=CC=CC=C3)N)(C)C
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted 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 1-ethoxycarbonyloxyethyl (2S,5S,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CHEBI:94363) is a penicillin (CHEBI:17334)
Manual Xref Database
LSM-5027 LINCS
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