N-acetylisopenicillin N (CHEBI:223135)

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CHEBI:223135 - N-acetylisopenicillin N

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ChEBI ID	CHEBI:223135
ChEBI Name	N-acetylisopenicillin N
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Submitter	MetaboLights
Downloads	Molfile

Formula	C16H23N3O7S
Net Charge	0
Average Mass	401.441
Monoisotopic Mass	401.12567
SMILES	CC(=O)N[C@@H](CCCC(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)C(=O)O
InChI	InChI=1S/C16H23N3O7S/c1-7(20)17-8(14(23)24)5-4-6-9(21)18-10-12(22)19-11(15(25)26)16(2,3)27-13(10)19/h8,10-11,13H,4-6H2,1-3H3,(H,17,20)(H,18,21)(H,23,24)(H,25,26)/t8-,10+,11-,13+/m0/s1
InChIKey	YQOJKNZHJAWIBN-UIMWLRQOSA-N

Species of Metabolite	Component	Source	Comments
Streptomyces (ncbitaxon:1883)	-	PubMed (7166530)

Roles Classification

Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).

ChEBI Ontology

Outgoing Relation(s)
	N-acetylisopenicillin N (CHEBI:223135) is a dipeptide (CHEBI:46761)

IUPAC Name
(2S,5R,6R)-6-[[(5S)-5-acetamido-5-carboxypentanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Manual Xrefs	Databases
59701342	ChemSpider