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Substance Name: Benzylpenicilloylformyllysine
RN: 38956-82-0
InChIKey: OGEITEPYBFJQMK-FJTAZTEFSA-L

Note

  • Lactam ring opened so inactive; synthetic penicilloyl hapten.

Molecular Weight

  • 546.655
 
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Names and Synonyms

Name of Substance

  • Benzylpenicilloylformyllysine

Synonyms

  • Benzylpenicilloylformyllysine
  • N-epsilon-Benzoylpenicilloyl-alpha-formyl-L-lysine
  • Ro 6-0787

Systematic Name

  • L-Lysine, N6-(L-2-(4-carboxy-5,5-dimethyl-2-thiazolidinyl)-N-(phenylacetyl)glycyl)-N2-formyl-, calcium salt (1:1), stereoisomer

Registry Numbers

CAS Registry Number

  • 38956-82-0

System Generated Number

  • 0038956820

Structure Descriptors

InChI

1S/C23H32N4O7S.Ca/c1-23(2)18(22(33)34)27-20(35-23)17(26-16(29)12-14-8-4-3-5-9-14)19(30)24-11-7-6-10-15(21(31)32)25-13-28;/h3-5,8-9,13,15,17-18,20,27H,6-7,10-12H2,1-2H3,(H,24,30)(H,25,28)(H,26,29)(H,31,32)(H,33,34);/q;+2/p-2/t15-,17+,18?,20?;/m0./s1

InChIKey

OGEITEPYBFJQMK-FJTAZTEFSA-L

Smiles

[Ca+2].C([C@@H](NC=O)CCCCNC([C@@H](NC(=O)Cc1ccccc1)[C@@H]1SC([C@@H](N1)C(=O)[O-])(C)C)=O)(=O)[O-]