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CHEBI:77077 - 10-carboxy-13-deoxycarminomycin zwitterion

ChEBI IDCHEBI:77077
ChEBI Name10-carboxy-13-deoxycarminomycin zwitterion
Stars
DefinitionA zwitterion obtained by transfer of a proton from the carboxy to the primary amino group of 10-carboxy-13-deoxycarminomycin; major species at pH 7.3.
Last Modified3 February 2014
SubmitterKAX
DownloadsMolfile
FormulaC27H29NO11
Net Charge0
Average Mass543.525
Monoisotopic Mass543.17406
SMILESCC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1C(=O)[O-])C(=O)c1cccc(O)c1C3=O
InChIInChI=1S/C27H29NO11/c1-3-27(37)8-13(39-14-7-11(28)21(30)9(2)38-14)16-17(20(27)26(35)36)25(34)18-19(24(16)33)23(32)15-10(22(18)31)5-4-6-12(15)29/h4-6,9,11,13-14,20-21,29-30,33-34,37H,3,7-8,28H2,1-2H3,(H,35,36)/t9-,11-,13-,14-,20-,21+,27+/m0/s1
InChIKeyMMYTYGXIKKVLES-AGMCFEMXSA-N
ChEBI Ontology
Outgoing Relation(s)
10-carboxy-13-deoxycarminomycin zwitterion (CHEBI:77077) is a zwitterion (CHEBI:27369)
10-carboxy-13-deoxycarminomycin zwitterion (CHEBI:77077) is tautomer of 10-carboxy-13-deoxycarminomycin (CHEBI:31047)
Incoming Relation(s)
10-carboxy-13-deoxycarminomycin (CHEBI:31047) is tautomer of 10-carboxy-13-deoxycarminomycin zwitterion (CHEBI:77077)
IUPAC Name 
(1R,2R,4S)-4-[(3-azaniumyl-2,3,6-trideoxy-α-L-lyxo-hexopyranosyl)oxy]-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate
UniProt Name  Source
10-carboxy-13-deoxycarminomycinUniProt
Manual XrefsDatabases
CPD-15739MetaCyc
Citations