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CHEBI:77195 - 10-carboxy-13-deoxydaunorubicin

ChEBI IDCHEBI:77195
ChEBI Name10-carboxy-13-deoxydaunorubicin
Stars
DefinitionAn anthracycline antibiotic that is 13-deoxydaunorubicin substituted at position 10 by a carboxy group.
Last Modified6 June 2016
SubmitterSteve
DownloadsMolfile
FormulaC28H31NO11
Net Charge0
Average Mass557.552
Monoisotopic Mass557.18971
SMILESCC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[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
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Roles:
antimicrobial agent  A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
10-carboxy-13-deoxydaunorubicin (CHEBI:77195) has functional parent daunorubicin (CHEBI:41977)
10-carboxy-13-deoxydaunorubicin (CHEBI:77195) is a p-quinones (CHEBI:25830)
10-carboxy-13-deoxydaunorubicin (CHEBI:77195) is a aminoglycoside (CHEBI:47779)
10-carboxy-13-deoxydaunorubicin (CHEBI:77195) is a anthracycline antibiotic (CHEBI:49322)
10-carboxy-13-deoxydaunorubicin (CHEBI:77195) is a deoxy hexoside (CHEBI:35315)
10-carboxy-13-deoxydaunorubicin (CHEBI:77195) is a hydroxy monocarboxylic acid (CHEBI:35868)
10-carboxy-13-deoxydaunorubicin (CHEBI:77195) is a monosaccharide derivative (CHEBI:63367)
10-carboxy-13-deoxydaunorubicin (CHEBI:77195) is tautomer of 10-carboxy-13-deoxydaunorubicin zwitterion (CHEBI:77076)
Incoming Relation(s)
10-carboxy-13-deoxydaunorubicin zwitterion (CHEBI:77076) is tautomer of 10-carboxy-13-deoxydaunorubicin (CHEBI:77195)
IUPAC Name 
(1R,2R,4S)-4-[(3-amino-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-carboxylic acid
Manual XrefsDatabases
CPD-15740MetaCyc