isopenicillin N

Chemical Formula:

C₁₄H₂₀N₃O₆S

Molecular Weight:

358.388 Daltons

Monoisotopic Mass:

360.1229311444 Daltons

SMILES:

CC1(C)(S[CH]2(C(C(=O)N(C(C(=O)[O-])1)2)NC(=O)CCCC([N+])C(=O)[O-]))

InChI:

1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/p-1/t6-,8+,9-,11+/m0/s1

InChIKey:

MIFYHUACUWQUKT-GTQWGBSQSA-M

Databases

MetaCyc: ISOPENICILLIN-N

MetaboLights: MTBLC58399

ChEBI: 58399

PubChem (CID): 25244809

KEGG: C05557

Seed: cpd03296

MetaNetX: MNXM1192