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deacetylcephalosporin C(1-)

PropertiesImage
MNX_IDMNXM1081 Image of MNXM1081
referencechebi:58366
formulaC14H18N3O7S
global charge-1
mol weight372.379
InChIKeyXWCFYHBHOFBVIV-JWKOBGCHSA-M
InChIInChI=1S/C14H19N3O7S/c15-7(13(21)22)2-1-3-8(19)16-9-11(20)17-10(14(23)24)6(4-18)5-25-12(9)17/h7,9,12,18H,1-5,15H2,(H,16,19)(H,21,22)(H,23,24)/p-1/t7-,9-,12-/m1/s1
SMILES[NH3+][C@H](CCCC(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CO)CS[C@H]12)C(=O)[O-]
MNX internals
InChI (mnx)InChI=1/C14H19N3O7S/c15-7(13(21)22)2-1-3-8(19)16-9-11(20)17-10(14(23)24)6(4-18)5-25-12(9)17/h7,9,12,18H,1-5,15H2,(H,16,19)(H,21,22)(H,23,24)/t7-,9-,12-/m1/s1 Image of MNXM1081
SMILES (mnx)[CH2:1]([CH2:2][C@H:7]([C:13]([OH:21])=[O:22])[NH2:15])[CH2:3][C:8]([NH:16][C@@H:9]1[C:11](=[O:20])[N:17]2[C:10]([C:14]([OH:23])=[O:24])=[C:6]([CH2:4][OH:18])[CH2:5][S:25][C@H:12]12)=[O:19]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)7
in models (compartimentalized) 1
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:58366
chebi:58366
XWCFYHBHOFBVIV-JWKOBGCHSA-M 		deacetylcephalosporin C(1-)
(6R,7R)-7-{[(5R)-5-azaniumyl-5-carboxylatopentanoyl]amino}-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
deacetylcephalosporin C
deacetylcephalosporin C anion

sabiork.compound:6456
sabiorkM:6456
kegg.compound:C03112
keggC:C03112
XWCFYHBHOFBVIV-JWKOBGCHSA-N 		Deacetylcephalosporin C

seed.compound:cpd01995
seedM:cpd01995
XWCFYHBHOFBVIV-JWKOBGCHSA-M 		Deacetylcephalosporin C
deacetylcephalosporin C
deacetylcephalosporin-C

metacyc.compound:DEACETYLCEPHALOSPORIN-C
metacycM:DEACETYLCEPHALOSPORIN-C
XWCFYHBHOFBVIV-JWKOBGCHSA-M 		deacetylcephalosporin C

CHEBI:18065
chebi:18065
XWCFYHBHOFBVIV-JWKOBGCHSA-N 		deacetylcephalosporin C
(6R,7R)-7-{[(5R)-5-amino-5-carboxypentanoyl]amino}-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Deacetylcephalosporin C

chebi:14100
chebi:23564
chebi:4336
keggC:M_C03112
seedM:M_cpd01995 		secondary/obsolete/fantasy identifier