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benzylpenicilloate(1-)

PropertiesImage
MNX_IDMNXM114402 Image of MNXM114402
referencechebi:61220
formulaC16H19N2O5S
global charge-1
mol weight351.404
InChIKeyHCYWNSXLUZRKJX-RWMBFGLXSA-M
InChIInChI=1S/C16H20N2O5S/c1-16(2)12(15(22)23)18-13(24-16)11(14(20)21)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-13,18H,8H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)/p-1/t11-,12-,13+/m0/s1
SMILESCC1(C)S[C@H]([C@H](NC(=O)CC2=CC=CC=C2)C(=O)[O-])[NH2+][C@H]1C(=O)[O-]
MNX internals
InChI (mnx)InChI=1/C16H20N2O5S/c1-16(2)12(15(22)23)18-13(24-16)11(14(20)21)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-13,18H,8H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)/t11-,12-,13+/m0/s1 Image of MNXM114402
SMILES (mnx)[CH3:1][C:16]1([CH3:2])[C@H:12]([C:15](=[O:22])[OH:23])[NH:18][C@@H:13]([C@@H:11]([C:14](=[O:20])[OH:21])[N:17]=[C:10]([CH2:8][C:9]2=[CH:6][CH:4]=[CH:3][CH:5]=[CH:7]2)[OH:19])[S:24]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)2
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:61220
chebi:61220
HCYWNSXLUZRKJX-RWMBFGLXSA-M 		benzylpenicilloate(1-)
(2R,4S)-2-{(R)-carboxylato[(phenylacetyl)amino]methyl}-5,5-dimethyl-1,3-thiazolidin-3-ium-4-carboxylate
4-carboxy-5,5-dimethyl-alpha-((phenylacetyl)amino)-2-thiazolidineacetic acid
benzylpenicilloate
benzylpenicilloate anion

seed.compound:cpd16471
seedM:cpd16471
sabiork.compound:24835
sabiorkM:24835
kegg.compound:C16672
keggC:C16672
vmhM:bnzlpclt
vmhmetabolite:bnzlpclt
HCYWNSXLUZRKJX-RWMBFGLXSA-L
HCYWNSXLUZRKJX-RWMBFGLXSA-M
HCYWNSXLUZRKJX-RWMBFGLXSA-N 		Benzylpenicilloic acid

CHEBI:63418
chebi:63418
HCYWNSXLUZRKJX-RWMBFGLXSA-L 		benzylpenicilloate(2-)
(2R,4S)-2-{(R)-carboxylato[(phenylacetyl)amino]methyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylate
benzylpenicilloate

CHEBI:61222
chebi:61222
HCYWNSXLUZRKJX-RWMBFGLXSA-N 		benzylpenicilloic acid
(2R,4S)-2-{(R)-carboxy[(phenylacetyl)amino]methyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
4-carboxy-5,5-dimethyl-alpha-((phenylacetyl)amino)-2-thiazolidineacetic acid
D-benzylpenicilloic acid

keggC:M_C16672
seedM:M_cpd16471
vmhM:M_bnzlpclt 		secondary/obsolete/fantasy identifier