CHEBI:52154 - benzylpenicillin procaine

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ChEBI Name benzylpenicillin procaine
ChEBI ID CHEBI:52154
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C29H38N4O6S
Net Charge 0
Average Mass 570.70000
Monoisotopic Mass 570.251
InChI InChI=1S/C16H18N2O4S.C13H20N2O2/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);5-8H,3-4,9-10,14H2,1-2H3/t11-,12+,14-;/m1./s1
InChIKey WHRVRSCEWKLAHX-LQDWTQKMSA-N
SMILES [H+].CCN(CC)CCOC(=O)c1ccc(N)cc1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O
ChEBI Ontology
Outgoing benzylpenicillin procaine (CHEBI:52154) has part benzylpenicillin(1−) (CHEBI:51354)
benzylpenicillin procaine (CHEBI:52154) is a procaine(1+) salt (CHEBI:52161)
IUPAC Name
hydrogen 2,2-dimethyl-6β-(phenylacetamido)penam-3α-carboxylate—2-(diethylamino)ethyl 4-aminobenzoate (1:1)
Synonyms Sources
hydrogen (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate—2-(diethylamino)ethyl 4-aminobenzoate (1:1) IUPAC
Penicillin G procaine ChemIDplus
Penicillin procaine (anhydrous) ChemIDplus
Procaine benzylpenicillinate ChemIDplus
Database Link Database
US2515898 Patent
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Registry Number Type Source
54-35-3 CAS Registry Number ChemIDplus
Last Modified
18 March 2009