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

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ChEBI Name 4'-deoxy-4'-iododoxorubicinium
ChEBI ID CHEBI:42037
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C27H29INO10
Net Charge +1
Average Mass 654.42437
Monoisotopic Mass 654.08307
InChI InChI=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
InChIKey PDQGEKGUTOTUNV-TZSSRYMLSA-O
SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](I)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO
ChEBI Ontology
Outgoing 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 base of 4'-deoxy-4'-iododoxorubicin (CHEBI:47897)
Incoming 4'-deoxy-4'-iododoxorubicin (CHEBI:47897) is conjugate acid 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'-IODODOXORUBICIN PDBeChem
Manual Xref Database
DM7 PDBeChem
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Last Modified
16 May 2008