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CHEBI:212668 - N-(4-O-carbamoyl-beta-D-glucopyranosyl)-N-demethylansamitocin P

ChEBI IDCHEBI:212668
ChEBI NameN-(4-O-carbamoyl-beta-D-glucopyranosyl)-N-demethylansamitocin P
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SubmitterMetaboLights
DownloadsMolfile
FormulaC36H48ClN3O15
Net Charge0
Average Mass798.239
Monoisotopic Mass797.27740
SMILESCOc1cc2cc(c1Cl)N([C@@H]1O[C@H](CO)[C@@H](OC(N)=O)[C@H](O)[C@H]1O)C(=O)C[C@H](OC(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(\C)C2
InChIInChI=1S/C36H48ClN3O15/c1-16-8-7-9-24(50-6)36(48)14-22(53-34(47)39-36)17(2)31-35(4,55-31)25(51-18(3)42)13-26(43)40(20-11-19(10-16)12-21(49-5)27(20)37)32-29(45)28(44)30(54-33(38)46)23(15-41)52-32/h7-9,11-12,17,22-25,28-32,41,44-45,48H,10,13-15H2,1-6H3,(H2,38,46)(H,39,47)/b9-7-,16-8-/t17-,22+,23-,24-,25+,28-,29-,30-,31+,32-,35+,36+/m1/s1
InChIKeyBESFOVJZYFNUQE-KVTCPVOUSA-N
Species of MetaboliteComponentSourceComments
Actinosynnema pretiosum (ncbitaxon:42197) - DOI (10.1002/hlca.201200072)
ChEBI Ontology
Outgoing Relation(s)
N-(4-O-carbamoyl-beta-D-glucopyranosyl)-N-demethylansamitocin P (CHEBI:212668) is a O-acyl carbohydrate (CHEBI:52782)
N-(4-O-carbamoyl-beta-D-glucopyranosyl)-N-demethylansamitocin P (CHEBI:212668) is a fatty acid derivative (CHEBI:61697)
IUPAC Name 
[(1S,2R,3S,5S,6S,16Z,18Z,20R,21S)-9-[(2R,3R,4R,5S,6R)-5-carbamoyloxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] acetate
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