CHEBI:78378 - 2-deoxy-α-L-fucosylaclacinomycin S zwitterion

Main

ChEBI Ontology

Automatic Xrefs

Reactions

Pathways

Models

ChEBI Name 2-deoxy-α-L-fucosylaclacinomycin S zwitterion ChEBI ID CHEBI:78378 ChEBI ASCII Name 2-deoxy-alpha-L-fucosylaclacinomycin S zwitterion Definition A zwitterion obtained by transfer of a proton from the 5-hydroxy to the tertiary amino group of 2-deoxy-α-L-fucosylaclacinomycin S. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). Stars This entity has been manually annotated by the ChEBI Team. Submitter KAX Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C42H55NO16 Net Charge 0 Average Mass 829.88320 Monoisotopic Mass 829.35208 InChI InChI=1S/C42H55NO16/c1-8-42(52)16-27(32-21(34(42)41(51)53-7)12-22-33(38(32)50)37(49)31-20(36(22)48)10-9-11-24(31)44)57-28-13-23(43(5)6)39(18(3)55-28)58-30-15-26(46)40(19(4)56-30)59-29-14-25(45)35(47)17(2)54-29/h9-12,17-19,23,25-30,34-35,39-40,44-47,50,52H,8,13-16H2,1-7H3/t17-,18-,19-,23-,25-,26-,27-,28-,29-,30-,34-,35+,39+,40+,42+/m0/s1 InChIKey DEGUCPPGAZTULS-UJSHPDKWSA-N SMILES CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4C[C@H](O)[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c([O-])c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC ChEBI Ontology Outgoing 2-deoxy-α-L-fucosylaclacinomycin S zwitterion (CHEBI:78378) is a zwitterion (CHEBI:27369) 2-deoxy-α-L-fucosylaclacinomycin S zwitterion (CHEBI:78378) is tautomer of 2-deoxy-α-L-fucosylaclacinomycin S (CHEBI:79297) Incoming 2-deoxy-α-L-fucosylaclacinomycin S (CHEBI:79297) is tautomer of 2-deoxy-α-L-fucosylaclacinomycin S zwitterion (CHEBI:78378) IUPAC Name (1R,2R,4S)-4-{[2,6-dideoxy-α-L-lyxo-hexopyranosyl-(1→4)-2,6-dideoxy-α-L-lyxo-hexopyranosyl-(1→4)-2,3,6-trideoxy-3-(dimethylazaniumyl)-α-L-lyxo-hexopyranosyl]oxy}-2-ethyl-2,7-dihydroxy-1-(methoxycarbonyl)-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-5-olate Synonym Source 2-deoxy-α-L-fucosylaclacinomycin S UniProt Citation Type Source 15078101 PubMed citation SUBMITTER Last Modified 21 July 2014