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CHEBI:206915 - Aurilide A

ChEBI IDCHEBI:206915
ChEBI NameAurilide A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H75N5O10
Net Charge0
Average Mass834.109
Monoisotopic Mass833.55139
SMILESCC/C=C(\C)[C@H]1OC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)NC(=O)CN(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@@H](C)CC)OC(=O)/C(C)=C\C[C@H](O)[C@@H]1C
InChIInChI=1S/C44H75N5O10/c1-17-19-28(10)37-30(12)33(50)21-20-29(11)43(56)59-38(27(9)18-2)39(52)46-36(26(7)8)42(55)49(16)32(22-24(3)4)40(53)47(14)23-34(51)45-35(25(5)6)41(54)48(15)31(13)44(57)58-37/h19-20,24-27,30-33,35-38,50H,17-18,21-23H2,1-16H3,(H,45,51)(H,46,52)/b28-19+,29-20-/t27-,30-,31-,32+,33-,35-,36-,37+,38+/m0/s1
InChIKeyXCPGQUJQUPDEFX-QODDUYQUSA-N
Species of MetaboliteComponentSourceComments
Lyngbya majuscula (ncbitaxon:158786) - PubMed (16643028)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Aurilide A (CHEBI:206915) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(3S,6S,12R,15S,18R,21Z,24S,25S,26S)-18-[(2S)-butan-2-yl]-24-hydroxy-3,4,10,13,21,25-hexamethyl-12-(2-methylpropyl)-26-[(E)-pent-2-en-2-yl]-6,15-di(propan-2-yl)-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone
Manual XrefsDatabases
78440454ChemSpider