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CHEBI:212966 - W493 D

ChEBI IDCHEBI:212966
ChEBI NameW493 D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H71N7O11
Net Charge0
Average Mass886.101
Monoisotopic Mass885.52116
SMILESCCCCCC/C=C/CC[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)CC)C(=O)O1
InChIInChI=1S/C45H71N7O11/c1-8-10-11-12-13-14-15-16-17-27(4)35-25-37(56)51-39(30(7)53)44(61)48-28(5)40(57)47-29(6)41(58)49-33(22-23-36(46)55)42(59)50-34(24-31-18-20-32(54)21-19-31)43(60)52-38(26(3)9-2)45(62)63-35/h14-15,18-21,26-30,33-35,38-39,53-54H,8-13,16-17,22-25H2,1-7H3,(H2,46,55)(H,47,57)(H,48,61)(H,49,58)(H,50,59)(H,51,56)(H,52,60)/b15-14+/t26?,27-,28+,29-,30-,33+,34-,35+,38+,39-/m1/s1
InChIKeyYXCZNNIFUSNYIQ-ZHXBSKAQSA-N
Species of MetaboliteComponentSourceComments
Fusariumspecies (ncbitaxon:29916) - DOI (10.1177/1934578x1501001011)
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 D (CHEBI:212966) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
3-[(3S,6R,9S,12R,15S,18R,22S)-3-butan-2-yl-22-[(E,2R)-dodec-5-en-2-yl]-18-[(1R)-1-hydroxyethyl]-6-[(4-hydroxyphenyl)methyl]-12,15-dimethyl-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-9-yl]propanamide
Manual XrefsDatabases
58196746ChemSpider