EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

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

ChEBI IDCHEBI:78378
ChEBI Name2-deoxy-α-L-fucosylaclacinomycin S zwitterion
Stars
ASCII Name2-deoxy-alpha-L-fucosylaclacinomycin S zwitterion
DefinitionA 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.).
Last Modified21 July 2014
SubmitterKAX
DownloadsMolfile
FormulaC42H55NO16
Net Charge0
Average Mass829.893
Monoisotopic Mass829.35208
SMILESCC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH+](C)C)[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)c2c(cc3c(c2[O-])C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC
InChIInChI=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
InChIKeyDEGUCPPGAZTULS-UJSHPDKWSA-N
ChEBI Ontology
Outgoing Relation(s)
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 Relation(s)
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
UniProt Name  Source
2-deoxy-α-L-fucosylaclacinomycin SUniProt
Citations