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CHEBI:41379 - CALICHEAMICIN GAMMA-1-I

Default Structure
ChEBI IDCHEBI:41379
ChEBI NameCALICHEAMICIN GAMMA-1-I
Stars
Last Modified16 May 2008
DownloadsMolfile
FormulaC38H61IN2O17S
Net Charge0
Average Mass976.874
Monoisotopic Mass976.27357
SMILES[H]O[C@@]1([H])[C@]([H])(Oc2c(I)c(C([H])([H])[H])c(C(=O)S[C@@]3([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(ON([H])[C@@]4([H])[C@]([H])(O[H])[C@@]([H])(O[C@]5([H])OC([H])([H])[C@]([H])(N([H])C([H])([H])C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C5([H])[H])[C@]([H])(OC([H])([H])[H])O[C@]4([H])C([H])([H])[H])O[C@]3([H])C([H])([H])[H])c(OC([H])([H])[H])c2OC([H])([H])[H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])OC([H])([H])[H]
InChIInChI=1S/C38H61IN2O17S/c1-11-40-19-14-52-22(13-21(19)47-6)56-33-28(44)26(16(3)54-38(33)51-10)41-58-23-12-20(42)35(18(5)53-23)59-36(46)24-15(2)25(39)31(34(50-9)30(24)48-7)57-37-29(45)32(49-8)27(43)17(4)55-37/h16-23,26-29,32-33,35,37-38,40-45H,11-14H2,1-10H3/t16-,17+,18-,19+,20+,21+,22+,23+,26-,27+,28+,29-,32-,33-,35-,37+,38-/m1/s1
InChIKeyLLRIDSCDUGRTJE-MKLYLBDDSA-N
ChEBI Ontology
Outgoing Relation(s)
CALICHEAMICIN GAMMA-1-I (CHEBI:41379) is a unclassifieds (CHEBI:27189)
Synonyms  Source
CALICHEAMICIN GAMMA-1-IPDBeChem
S-[(2R,3S,4S,6S)-6-({[(2R,3S,4S,5R,6R)-5-{[(2S,4S,5S)-5-(ethylamino)-4-methoxytetrahydro-2H-pyran-2-yl]oxy}-4-hydroxy-6-methoxy-2-methyltetrahydro-2H-pyran-3-yl]amino}oxy)-4-hydroxy-2-methyltetrahydro-2H-pyran-3-yl] 4-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-3-iodo-5,6-dimethoxy-2-methylbenzenecarbothioate (non-preferred name)PDBeChem
Manual XrefsDatabases
CCIPDBeChem