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ertapenem(1-)

PropertiesImage
MNX_IDMNXM155774 Image of MNXM155774
referencechebi:60071
formulaC22H24N3O7S
global charge-1
mol weight474.515
InChIKeyJUZNIMUFDBIJCM-ANEDZVCMSA-M
InChIInChI=1S/C22H25N3O7S/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32)/p-1/t9-,10-,13+,14+,15-,16-/m1/s1
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H](C(=O)NC4=CC=CC(C(=O)[O-])=C4)C3)[C@H](C)[C@H]12
MNX internals
InChI (mnx)InChI=1/C22H25N3O7S/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32)/t9-,10-,13+,14+,15-,16-/m1/s1 Image of MNXM155774
SMILES (mnx)[CH3:1][C@@H:9]1[C@@H:16]2[C@@H:15]([C@@H:10]([CH3:2])[OH:26])[C:20](=[O:28])[N:25]2[C:17]([C:22](=[O:31])[OH:32])=[C:18]1[S:33][C@H:13]1[CH2:7][C@@H:14]([C:19](=[N:24][C:12]2=[CH:5][CH:3]=[CH:4][C:11]([C:21](=[O:29])[OH:30])=[CH:6]2)[OH:27])[NH:23][CH2:8]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)1
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:60071
chebi:60071
JUZNIMUFDBIJCM-ANEDZVCMSA-M 		ertapenem(1-)

sabiork.compound:27213
sabiorkM:27213
JUZNIMUFDBIJCM-ANEDZVCMSA-N 		Ertapenem

kegg.drug:D07908
keggD:D07908
JUZNIMUFDBIJCM-ANEDZVCMSA-N 		Ertapenem (INN)
Invanz (TN)
hmdb:HMDB0014448
JUZNIMUFDBIJCM-ANEDZVCMSA-N 		Ertapenem
(1R,5S,6S,8R,2's,4's)-2-(2-(3-Carboxyphenylcarbamoyl)pyrrolidin-4-ylthio)-6-(1-hydroxyethyl)-1-methylcarbapenem-3-carboxylate
(1R,5S,6S,8R,2's,4's)-2-(2-(3-Carboxyphenylcarbamoyl)pyrrolidin-4-ylthio)-6-(1-hydroxyethyl)-1-methylcarbapenem-3-carboxylic acid
(4R,5S,6S)-3-((3S,5S)-5-((3-Carboxyphenyl)carbamoyl)pyrrolidin-3-ylthio)-6-((R)-1-hydroxyethyl)-4-methyl-7-oxo-1-aza-bicyclo[3.2.0]hept-2-ene-2-carboxylate
(4R,5S,6S)-3-((3S,5S)-5-((3-Carboxyphenyl)carbamoyl)pyrrolidin-3-ylthio)-6-((R)-1-hydroxyethyl)-4-methyl-7-oxo-1-aza-bicyclo[3.2.0]hept-2-ene-2-carboxylic acid
(4R,5S,6S)-3-{[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Ertapenem sodium
Invanoz
Invanz
ertapenem

metacyc.compound:CPD-22376
metacycM:CPD-22376
JUZNIMUFDBIJCM-ANEDZVCMSA-N 		ertapenem

CHEBI:404903
chebi:404903
JUZNIMUFDBIJCM-ANEDZVCMSA-N 		ertapenem
(1R,5S,6S,8R,2'S,4'S)-2-(2-(3-carboxyphenylcarbamoyl)pyrrolidin-4-ylthio)-6-(1-hydroxyethyl)-1-methylcarbapenem-3-carboxylic acid
(4R,5S,6S)-3-((3S,5S)-5-((3-carboxyphenyl)carbamoyl)pyrrolidin-3-ylthio)-6-((R)-1-hydroxyethyl)-4-methyl-7-oxo-1-aza-bicyclo[3.2.0]hept-2-ene-2-carboxylic acid
(4R,5S,6S)-3-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
ERTAPENEM

hmdb:HMDB14448
chebi:471574
keggD:M_D07908 		secondary/obsolete/fantasy identifier