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Concept information

Preferred term

n-demethylansamitocin p-3  

Type

  • http://www.irandoc.ac.ir/onto/irandoc-meta/Concept

charge

  • 0

formula

  • C31H41ClN2O9

inchi

  • InChI=1S/C31H41ClN2O9/c1-16(2)28(36)42-24-14-25(35)33-20-12-19(13-21(39-6)26(20)32)11-17(3)9-8-10-23(40-7)31(38)15-22(41-29(37)34-31)18(4)27-30(24,5)43-27/h8-10,12-13,16,18,22-24,27,38H,11,14-15H2,1-7H3,(H,33,35)(H,34,37)/b10-8+,17-9+/t18-,22+,23-,24+,27+,30+,31+/m1/s1

inchikey

  • BOYNDXJJKZMFBK-PRWXLFGZSA-N

mass

  • 621.119

monoisotopicmass

  • 620.25006

smiles

  • C1(=CC2=CC(=C1Cl)NC(C[C@@H]([C@]3([C@]([C@@H]([C@@]4(C[C@]([C@@H](C=CC=C(C2)C)OC)(NC(O4)=O)O)[H])C)(O3)[H])C)OC(C(C)C)=O)=O)OC

subset

  • 2_STAR

In other languages

URI

http://www.irandoc.acir/onto/irandoc/CHEBI:138857

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