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CHEBI:215048 - Adxanthromicin A2

ChEBI IDCHEBI:215048
ChEBI NameAdxanthromicin A2
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H40O17
Net Charge0
Average Mass816.765
Monoisotopic Mass816.22655
SMILESCc1ccc2c(c1O)C(=O)c1c(cc(O)c(C(=O)O)c1C)[C@]2(C)OO[C@@]1(C)c2cc(OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(C(=O)O)c(C)c2C(=O)c2c1ccc(C)c2O
InChIInChI=1S/C42H40O17/c1-14-7-9-18-29(31(14)45)34(48)25-16(3)27(38(52)53)22(44)11-20(25)41(18,5)58-59-42(6)19-10-8-15(2)32(46)30(19)35(49)26-17(4)28(39(54)55)23(12-21(26)42)56-40-37(51)36(50)33(47)24(13-43)57-40/h7-12,24,33,36-37,40,43-47,50-51H,13H2,1-6H3,(H,52,53)(H,54,55)/t24-,33+,36+,37-,40?,41-,42-/m1/s1
InChIKeyJQXRWMLDLWYXKW-UVOOADHXSA-N
Species of MetaboliteComponentSourceComments
Actinomadura (ncbitaxon:1988) - DOI (10.1016/j.phytol.2018.04.002)
ChEBI Ontology
Outgoing Relation(s)
Adxanthromicin A2 (CHEBI:215048) is a anthracenes (CHEBI:46955)
IUPAC Name 
(10S)-10-[(9S)-3-carboxy-5-hydroxy-4,6,9-trimethyl-10-oxo-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-9-yl]peroxy-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid