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nitrocefin

PropertiesImage
MNX_IDMNXM1371350 Image of MNXM1371350
referencemetacycM:CPD-9234
formulaC21H15N4O8S2
global charge-1
mol weight515.505
InChIKeyLHNIIDJCEODSHA-OQRUQETBSA-M
InChIInChI=1S/C21H16N4O8S2/c26-16(9-14-2-1-7-34-14)22-17-19(27)23-18(21(28)29)12(10-35-20(17)23)4-3-11-5-6-13(24(30)31)8-15(11)25(32)33/h1-8,17,20H,9-10H2,(H,22,26)(H,28,29)/p-1/b4-3+/t17-,20-/m1/s1
SMILESO=C(CC1=CC=CS1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/C3=CC=C([N+](=O)[O-])C=C3[N+](=O)[O-])CS[C@H]12
MNX internals
InChI (mnx)InChI=1/C21H16N4O8S2/c26-16(9-14-2-1-7-34-14)22-17-19(27)23-18(21(28)29)12(10-35-20(17)23)4-3-11-5-6-13(24(30)31)8-15(11)25(32)33/h1-8,17,20H,9-10H2,(H,22,26)(H,28,29)/b4-3+/t17-,20-/m1/s1 Image of MNXM1371350
SMILES (mnx)[CH:1]1=[CH:7][S:34][C:14]([CH2:9][C:16](=[N:22][C@@H:17]2[C:19](=[O:27])[N:23]3[C:18]([C:21](=[O:28])[OH:29])=[C:12](/[CH:4]=[CH:3]/[C:11]4=[C:15]([N+:25]([O-:32])=[O:33])[CH:8]=[C:13]([N+:24]([O-:30])=[O:31])[CH:6]=[CH:5]4)[CH2:10][S:35][C@H:20]23)[OH:26])=[CH:2]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

metacyc.compound:CPD-9234
metacycM:CPD-9234
LHNIIDJCEODSHA-OQRUQETBSA-M 		nitrocefin
(7R)-3-((E)-2,4-Dinitrostyryl)-7-(2-thienylacetamido)-3-cephem-4-carboxylic acid

sabiork.compound:18836
sabiorkM:18836
LHNIIDJCEODSHA-OQRUQETBSA-N 		Nitrocefin