CHEBI:42053 - nemorubicin

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ChEBI Name nemorubicin
ChEBI ID CHEBI:42053
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C32H37NO13
Net Charge 0
Average Mass 643.63512
Monoisotopic Mass 643.22649
InChI InChI=1S/C32H37NO13/c1-14-27(36)17(33-7-8-44-22(12-33)43-3)9-21(45-14)46-19-11-32(41,20(35)13-34)10-16-24(19)31(40)26-25(29(16)38)28(37)15-5-4-6-18(42-2)23(15)30(26)39/h4-6,14,17,19,21-22,27,34,36,38,40-41H,7-13H2,1-3H3/t14-,17-,19-,21-,22-,27+,32-/m0/s1
InChIKey CTMCWCONSULRHO-UHQPFXKFSA-N
SMILES CO[C@@H]1CN(CCO1)[C@H]1C[C@@H](O[C@@H](C)[C@H]1O)O[C@H]1C[C@@](O)(Cc2c(O)c3C(=O)c4cccc(OC)c4C(=O)c3c(O)c12)C(=O)CO
Roles Classification
Biological Role(s): antimicrobial agent
A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.
(via anthracycline antibiotic )
metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via anthracycline )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing nemorubicin (CHEBI:42053) has functional parent doxorubicin (CHEBI:28748)
nemorubicin (CHEBI:42053) is a anthracycline antibiotic (CHEBI:49322)
nemorubicin (CHEBI:42053) is a morpholines (CHEBI:38785)
nemorubicin (CHEBI:42053) is a primary α-hydroxy ketone (CHEBI:139590)
nemorubicin (CHEBI:42053) is a tertiary α-hydroxy ketone (CHEBI:139592)
IUPAC Name
(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-3-[(2S)-2-methoxymorpholin-4-yl]-α-L-lyxo-hexopyranoside
Synonyms Sources
(1S,3S)-3-Glycoloyl-1,2,3,4,6,11-hexahydro-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1-naphthacenyl 2,3,6-trideoxy-3-((S)-2-methoxymorpholino)-alpha-L-lyxo-hexopyranoside ChemIDplus
3'-deamino-3'-(2-methoxymorpholin-4-yl)doxorubicin ChEBI
3'-DESAMINO-3'-(2-METHOXY-4-MORPHOLINYL)-DOXORUBICIN PDBeChem
Methoxymorpholino-doxorubicin ChemIDplus
Methoxymorpholinyl doxorubicin ChEBI
Manual Xref Database
DMM PDBeChem
View more database links
Registry Number Type Source
108852-90-0 CAS Registry Number ChemIDplus
Last Modified
07 February 2018