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M  END
> <ID>
CHEBI:2255

> <NAME>
7beta-aminocephalosporanic acid

> <DEFINITION>
The  α,β-unsaturated monocarboxylic acid that is the active nucleus for the synthesis of cephalosporins and intermediates.

> <STAR>
3

> <SYNONYM>
7-Aminocephalosporinic acid; 7-Aminocephalosporanic acid; 7-ACA; (7R)-7-Aminocephalosporanate

> <IUPAC_NAME>
3-acetoxymethyl-7beta-amino-3,4-didehydrocepham-4-carboxylic acid; (6R,7R)-3-(acetoxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <FORMULA>
C10H12N2O5S

> <MASS>
272.280

> <MONOISOTOPIC_MASS>
272.04669

> <CHARGE>
0

> <SMILES>
N12[C@@]([C@@H](C1=O)N)(SCC(=C2C(O)=O)COC(C)=O)[H]

> <INCHI>
InChI=1S/C10H12N2O5S/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)/t6-,9-/m1/s1

> <INCHIKEY>
HSHGZXNAXBPPDL-HZGVNTEJSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
8919572

> <CAS_REGISTRY_NUMBER>
957-68-6

> <REAXYS_REGISTRY_NUMBER>
622638

> <CHEMIDPLUS>
957-68-6

> <KEGG_COMPOUND_ACCESSION>
C07756

> <LINCS_ACCESSION>
LSM-5737

> <PDBECHEM_ACCESSION>
4KR

> <PUBMED_CITATION>
1384868; 24003232

$$$$