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CHEBI:219973 - W493 A

ChEBI IDCHEBI:219973
ChEBI NameW493 A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H71N7O11
Net Charge0
Average Mass874.090
Monoisotopic Mass873.52116
SMILESCCCCCCCCCC[C@@H](C)[C@@H]1CC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C44H71N7O11/c1-8-9-10-11-12-13-14-15-16-26(4)34-24-36(55)50-38(29(7)52)43(60)47-27(5)39(56)46-28(6)40(57)48-32(21-22-35(45)54)41(58)49-33(23-30-17-19-31(53)20-18-30)42(59)51-37(25(2)3)44(61)62-34/h17-20,25-29,32-34,37-38,52-53H,8-16,21-24H2,1-7H3,(H2,45,54)(H,46,56)(H,47,60)(H,48,57)(H,49,58)(H,50,55)(H,51,59)/t26-,27+,28-,29-,32+,33-,34+,37+,38-/m1/s1
InChIKeyBRLXWEGCLDQJEL-OOQNKUTCSA-N
Species of MetaboliteComponentSourceComments
Fusariumspecies (ncbitaxon:29916) - PubMed (27392585)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
W493 A (CHEBI:219973) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
3-[(3S,6R,9S,12R,15S,18R,22S)-22-[(2R)-dodecan-2-yl]-18-[(1R)-1-hydroxyethyl]-6-[(4-hydroxyphenyl)methyl]-12,15-dimethyl-2,5,8,11,14,17,20-heptaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19-hexazacyclodocos-9-yl]propanamide
Manual XrefsDatabases
24666597ChemSpider