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isopenicillin N

Properties

Image

Occurences in reactions

MNX_ID

MNXM1192

	#reac
in my sandbox	0
in MNXref (generic)	7
in models (compartimentalized)	2

formula

C₁₄H₂₀N₃O₆S

charge

-1

mass

358.389

reference

chebi:58399

InChIKey

MIFYHUACUWQUKT-GTQWGBSQSA-M

InChI

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

SMILES

[CH3:1][C:14]1([CH3:2])[C@H:9]([C:13](=[O:22])[OH:23])[N:17]2[C:10](=[O:19])[C@@H:8]([N:16]=[C:7]([CH2:5][CH2:3][CH2:4][C@@H:6]([C:12](=[O:20])[OH:21])[NH2:15])[OH:18])[C@H:11]2[S:24]1

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:58399 chebi:58399	isopenicillin N (2S,5R,6R)-6-{[(5S)-5-ammonio-5-carboxylatopentanoyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate 6beta-[(5S)-5-ammonio-5-carboxylatopentanamido]-2,2-dimethylpenam-3alpha-carboxylate isopenicillin N anion isopenicillin N(1-)
sabiork.compound:7984 sabiorkM:7984 kegg.compound:C05557 keggC:C05557 vmhM:isopen vmhmetabolite:isopen	Isopenicillin N
seed.compound:cpd03296 seedM:cpd03296	Isopenicillin N isopenicillin N
metacyc.compound:ISOPENICILLIN-N metacycM:ISOPENICILLIN-N	isopenicillin N
CHEBI:18165 chebi:18165	isopenicillin N (2S,5R,6R)-6-[(5S)-5-amino-5-carboxypentanamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 6beta-[(5S)-5-amino-5-carboxypentanamido]-2,2-dimethylpenam-3alpha-carboxylic acid ISOPENICILLIN N Isopenicillin N
chebi:14472 chebi:43447 chebi:6036 keggC:M_C05557 seedM:M_cpd03296	secondary/obsolete/fantasy identifier