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isopenicillin N

PropertiesImage
MNX_IDMNXM1192 Image of MNXM1192
referencechebi:58399
formulaC14H20N3O6S
global charge-1
mol weight358.396
InChIKeyMIFYHUACUWQUKT-GTQWGBSQSA-M
InChIInChI=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
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)CCC[C@H]([NH3+])C(=O)[O-])C(=O)N2[C@H]1C(=O)[O-]
MNX internals
InChI (mnx)InChI=1/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)/t6-,8+,9-,11+/m0/s1 Image of MNXM1192
SMILES (mnx)[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
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)7
in models (compartimentalized) 2
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:58399
chebi:58399
MIFYHUACUWQUKT-GTQWGBSQSA-M 		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
MIFYHUACUWQUKT-GTQWGBSQSA-N 		Isopenicillin N

seed.compound:cpd03296
seedM:cpd03296
MIFYHUACUWQUKT-GTQWGBSQSA-M 		Isopenicillin N
isopenicillin N

metacyc.compound:ISOPENICILLIN-N
metacycM:ISOPENICILLIN-N
MIFYHUACUWQUKT-GTQWGBSQSA-M 		isopenicillin N

CHEBI:18165
chebi:18165
MIFYHUACUWQUKT-GTQWGBSQSA-N 		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
vmhM:M_isopen 		secondary/obsolete/fantasy identifier