EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:77076 - 10-carboxy-13-deoxydaunorubicin zwitterion

ChEBI IDCHEBI:77076
ChEBI Name10-carboxy-13-deoxydaunorubicin zwitterion
Stars
DefinitionA zwitterion obtained by transfer of a proton from the carboxy to the primary amino group of 10-carboxy-13-deoxydaunorubicin; major species at pH 7.3.
Last Modified3 February 2014
SubmitterKAX
DownloadsMolfile
FormulaC28H31NO11
Net Charge0
Average Mass557.552
Monoisotopic Mass557.18971
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(OC)c1C3=O
InChIInChI=1S/C28H31NO11/c1-4-28(37)9-14(40-15-8-12(29)22(30)10(2)39-15)17-18(21(28)27(35)36)26(34)19-20(25(17)33)24(32)16-11(23(19)31)6-5-7-13(16)38-3/h5-7,10,12,14-15,21-22,30,33-34,37H,4,8-9,29H2,1-3H3,(H,35,36)/t10-,12-,14-,15-,21-,22+,28+/m0/s1
InChIKeyROYGEIBVSIXOBH-QWWLYEKJSA-N
ChEBI Ontology
Outgoing Relation(s)
10-carboxy-13-deoxydaunorubicin zwitterion (CHEBI:77076) is a zwitterion (CHEBI:27369)
10-carboxy-13-deoxydaunorubicin zwitterion (CHEBI:77076) is tautomer of 10-carboxy-13-deoxydaunorubicin (CHEBI:77195)
Incoming Relation(s)
10-carboxy-13-deoxydaunorubicin (CHEBI:77195) is tautomer of 10-carboxy-13-deoxydaunorubicin zwitterion (CHEBI:77076)
IUPAC Name 
(1R,2R,4S)-4-[(3-azaniumyl-2,3,6-trideoxy-α-L-lyxo-hexopyranosyl)oxy]-2-ethyl-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate
UniProt Name  Source
10-carboxy-13-deoxydaunorubicinUniProt
Manual XrefsDatabases
CPD-15740MetaCyc
Citations