EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:42037 - 4'-deoxy-4'-iododoxorubicinium

ChEBI IDCHEBI:42037
ChEBI Name4'-deoxy-4'-iododoxorubicinium
Stars
Last Modified22 August 2024
DownloadsMolfile
FormulaC27H29INO10
Net Charge+1
Average Mass654.430
Monoisotopic Mass654.08307
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](I)[C@H](C)O1
InChIInChI=1S/C27H28INO10/c1-10-22(28)13(29)6-17(38-10)39-15-8-27(36,16(31)9-30)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,30,33,35-36H,6-9,29H2,1-2H3/p+1/t10-,13-,15-,17-,22+,27-/m0/s1
InChIKeyPDQGEKGUTOTUNV-TZSSRYMLSA-O
ChEBI Ontology
Outgoing Relation(s)
4'-deoxy-4'-iododoxorubicinium (CHEBI:42037) has functional parent doxorubicin (CHEBI:28748)
4'-deoxy-4'-iododoxorubicinium (CHEBI:42037) is a organoiodine compound (CHEBI:37142)
4'-deoxy-4'-iododoxorubicinium (CHEBI:42037) is conjugate acid of 4'-deoxy-4'-iododoxorubicin (CHEBI:47897)
Incoming Relation(s)
4'-deoxy-4'-iododoxorubicin (CHEBI:47897) is conjugate base of 4'-deoxy-4'-iododoxorubicinium (CHEBI:42037)
IUPAC Name 
(2S,3S,4S,6R)-3-iodo-2-methyl-6-{[(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl]oxy}tetrahydro-2H-pyran-4-aminium
Synonym  Source
4'-DEOXY-4'-IODODOXORUBICINPDBeChem
Manual XrefsDatabases
DM7PDBeChem