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CHEBI:218487 - 9-O-methyl-ansacarbamitocin A1

ChEBI IDCHEBI:218487
ChEBI Name9-O-methyl-ansacarbamitocin A1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC39H53ClN4O15
Net Charge0
Average Mass853.319
Monoisotopic Mass852.31959
SMILESCNC(=O)OC1CC(=O)N([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(N)=O)[C@H](OC)[C@H]2O)c2cc(cc(O)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(OC)C[C@H](OC(=O)N2)[C@@H](C)/C=C/1C
InChIInChI=1S/C39H53ClN4O15/c1-19-10-9-11-29(52-6)39(54-8)17-27(58-38(51)43-39)21(3)13-20(2)26(57-37(50)42-5)16-30(47)44(24-14-23(12-19)15-25(46)31(24)40)35-32(48)34(53-7)33(59-36(41)49)28(56-35)18-55-22(4)45/h9-11,13-15,21,26-29,32-35,46,48H,12,16-18H2,1-8H3,(H2,41,49)(H,42,50)(H,43,51)/b11-9+,19-10+,20-13+/t21-,26?,27-,28+,29+,32+,33+,34+,35+,39-/m0/s1
InChIKeyXGJBXEIKJILUEY-FHTWPXSCSA-N
Species of MetaboliteComponentSourceComments
Amycolatopsis alba DSM 44262 (ncbitaxon:1125972) - PubMed (28276761)
ChEBI Ontology
Outgoing Relation(s)
9-O-methyl-ansacarbamitocin A1 (CHEBI:218487) is a O-acyl carbohydrate (CHEBI:52782)
9-O-methyl-ansacarbamitocin A1 (CHEBI:218487) is a fatty acid derivative (CHEBI:61697)
IUPAC Name 
[(2R,3R,4R,5R,6R)-3-carbamoyloxy-6-[(3E,5E,7R,8S,12S,13S,14E)-21-chloro-22-hydroxy-7,8-dimethoxy-3,13,15-trimethyl-16-(methylcarbamoyloxy)-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,20,22-hexaen-19-yl]-5-hydroxy-4-methoxyoxan-2-yl]methyl acetate
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