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CHEBI:204615 - YM-254891

ChEBI IDCHEBI:204615
ChEBI NameYM-254891
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SubmitterMetaboLights
DownloadsMolfile
FormulaC47H71N7O15
Net Charge0
Average Mass974.119
Monoisotopic Mass973.50081
SMILESC=C1C(=O)N[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H]([C@H](OC(=O)[C@@H](NC(=O)CC)[C@H](O)C(C)C)C(C)C)C(=O)N(C)[C@@H]([C@@H](C)OC)C(=O)O[C@H](C)[C@H](NC(C)=O)C(=O)O[C@H](Cc2ccccc2)C(=O)N1C
InChIInChI=1S/C47H71N7O15/c1-16-33(56)50-35(38(57)23(2)3)46(64)69-39(24(4)5)36-44(62)54(14)37(29(10)66-15)47(65)67-28(9)34(49-30(11)55)45(63)68-32(22-31-20-18-17-19-21-31)43(61)53(13)26(7)40(58)48-25(6)42(60)52(12)27(8)41(59)51-36/h17-21,23-25,27-29,32,34-39,57H,7,16,22H2,1-6,8-15H3,(H,48,58)(H,49,55)(H,50,56)(H,51,59)/t25-,27-,28+,29+,32+,34-,35-,36-,37-,38+,39+/m0/s1
InChIKeyMIUSVQSGIKVHCV-JXBUMTBVSA-N
Species of MetaboliteComponentSourceComments
Chromobacterium (ncbitaxon:535) - PubMed (15158780)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
YM-254891 (CHEBI:204615) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
[(1R)-1-[(3S,6S,9S,12S,18R,21S,22R)-21-acetamido-18-benzyl-3-[(1R)-1-methoxyethyl]-4,9,10,12,16,22-hexamethyl-15-methylidene-2,5,8,11,14,17,20-heptaoxo-1,19-dioxa-4,7,10,13,16-pentazacyclodocos-6-yl]-2-methylpropyl] (2S,3R)-3-hydroxy-4-methyl-2-(propanoylamino)pentanoate
Manual XrefsDatabases
8255151ChemSpider