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CHEBI:219524 - Asperchalasine A

ChEBI IDCHEBI:219524
ChEBI NameAsperchalasine A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC57H72N2O12
Net Charge0
Average Mass977.205
Monoisotopic Mass976.50853
SMILESCC1=C[C@@H]2/C=C(/C)CC[C@@H](O)C(=O)[C@@H]3[C@@H](C(=O)[C@]24C(=O)N[C@@H](CC(C)C)[C@@H]4[C@@H]1C)C12C(=O)C3(O)C(=O)C(C)=C1[C@H]1OC2[C@@H]2C(=O)[C@@]34C(=O)N[C@@H](CC(C)C)[C@@H]3[C@H](C)C(C)=C[C@@H]4/C=C(\C)CC[C@@H](O)C(=O)[C@@H]12
InChIInChI=1S/C57H72N2O12/c1-22(2)16-33-39-28(9)26(7)20-31-18-24(5)12-14-35(60)44(62)37-38(48(65)54(31,39)52(68)58-33)50-56-41(46(37)71-50)30(11)47(64)57(70,51(56)67)42-43(56)49(66)55-32(19-25(6)13-15-36(61)45(42)63)21-27(8)29(10)40(55)34(17-23(3)4)59-53(55)69/h18-23,28-29,31-40,42-43,46,50,60-61,70H,12-17H2,1-11H3,(H,58,68)(H,59,69)/b24-18+,25-19-/t28-,29-,31+,32+,33+,34+,35-,36-,37+,38+,39+,40+,42+,43+,46+,50?,54+,55+,56?,57?/m1/s1
InChIKeyWZPVZBFPCVUUFN-WECZRMPWSA-N
Species of MetaboliteComponentSourceComments
Aspergillus flavipes (ncbitaxon:41900) - PubMed (26334166)
ChEBI Ontology
Outgoing Relation(s)
Asperchalasine A (CHEBI:219524) is a sesquarterpenoid (CHEBI:51961)
IUPAC Name 
(3R,5S,8S,9R,10S,13S,14E,18R,20R,21S,26R,28R,31Z,33S,36S,37R,38S,41S,43R)-18,25,28-trihydroxy-10,11,15,23,31,35,36-heptamethyl-8,38-bis(2-methylpropyl)-45-oxa-7,39-diazadecacyclo[23.18.1.12,21.01,22.03,20.05,9.05,13.026,43.033,41.037,41]pentatetraconta-11,14,22,31,34-pentaene-4,6,19,24,27,40,42,44-octone