CHEBI:138882 - N-Demethyl-desepoxyansamitocin P-3

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name N-Demethyl-desepoxyansamitocin P-3
ChEBI ID CHEBI:138882
ChEBI ASCII Name N-Demethyl-desepoxyansamitocin P-3
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formula C31H41ClN2O8
Net Charge 0
Average Mass 605.120
Monoisotopic Mass 604.25514
InChI InChI=1S/C31H41ClN2O8/c1-17(2)29(36)41-23-15-27(35)33-22-13-21(14-24(39-6)28(22)32)11-18(3)9-8-10-26(40-7)31(38)16-25(42-30(37)34-31)20(5)12-19(23)4/h8-10,12-14,17,20,23,25-26,38H,11,15-16H2,1-7H3,(H,33,35)(H,34,37)/b10-8+,18-9+,19-12+/t20-,23-,25-,26+,31-/m0/s1
InChIKey DLTOOYADBZDSAS-OBOKIMRTSA-N
SMILES C1(=CC2=CC(=C1Cl)NC(C[C@@H](C(=C[C@@H]([C@@]3(C[C@]([C@@H](C=CC=C(C2)C)OC)(NC(O3)=O)O)[H])C)C)OC(C(C)C)=O)=O)OC
ChEBI Ontology
Outgoing N-Demethyl-desepoxyansamitocin P-3 (CHEBI:138882) is a azamacrocycle (CHEBI:52898)
N-Demethyl-desepoxyansamitocin P-3 (CHEBI:138882) is a keratan 6'-sulfate (CHEBI:18331)
Manual Xref Database
C20137 KEGG COMPOUND
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Last Modified
27 October 2017