| SpectraBase Spectrum ID |
IErLfOvVUMx |
| Name |
6-Aminopenicillanic acid |
| Acquisition Mode |
SIMULTANEOUS |
| CAS Registry Number |
1203-85-6; 551-16-6 |
| ChEBI ID |
16705 |
| Comments |
abundance 6-aminopenicillanic; Solvent D2O; Buffer sodium phosphate; Cytocide sodium azide; Reference DSS; pH 7.4, temperature 298 K |
| Copyright |
Database Compilation Copyright © 2021-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Data Source |
Madison Metabolomics Consortium |
| Formula |
C8 H12 N2 O3 S |
| IUPAC Name |
(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; (2S,5R,6R)-6-amino-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid |
| InChI |
InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1 |
| InChIKey |
NGHVIOIJCVXTGV-ALEPSDHESA-N |
| KEGG Compound ID |
C02954 |
| KEGG Pathways |
PATH: ko00311 Penicillin and cephalosporin biosynthesis
PATH: map07011 Penicillins
PATH: map07012 Cephalosporins - parenteral agents |
| PubChem Compound ID |
11082 |
| SMILES |
CC1(C(N2C(S1)C(C2=O)N)C(=O)O)C |
| Source File Reference |
bmse000312 |
![(2S,5R,6R)-6-Amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid](/api/spectrum/IErLfOvVUMx/structure.png?h=300&w=458 "(2S,5R,6R)-6-Amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid")
