CHEBI:217523 - Chartarolide A

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Chartarolide A
ChEBI ID CHEBI:217523
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C44H49ClO10
Net Charge 0
Average Mass 773.320
Monoisotopic Mass 772.30143
InChI InChI=1S/C44H49ClO10/c1-18(2)9-11-22-20(4)35-27(16-26(22)47)51-37-30(40(50)52-35)21(5)33(45)38-32(37)39-34(49)23-15-25(46)24-17-44(55-36(24)31(23)41(53-38)54-39)19(3)10-12-28-42(6,7)29(48)13-14-43(28,44)8/h9,15-16,19,28-29,34,39,41,46-49H,10-14,17H2,1-8H3/t19-,28+,29-,34+,39-,41-,43+,44-/m1/s1
InChIKey UATIGQBTNYOUJW-KJUXHOENSA-N
SMILES ClC1=C2O[C@@H]3O[C@H](C2=C4OC=5C=C(O)C(=C(C5OC(C4=C1C)=O)C)CC=C(C)C)[C@@H](O)C6=C3C=7O[C@]8([C@@]9([C@H](C([C@H](O)CC9)(C)C)CC[C@H]8C)C)CC7C(=C6)O
Metabolite of Species Details
Stachybotrys (NCBI:txid74721) See: DOI
ChEBI Ontology
Outgoing Chartarolide A (CHEBI:217523) is a aromatic ether (CHEBI:35618)
IUPAC Name
(1'R,3R,4aS,7R,8R,8aS,18'S,28'S)-15'-chloro-3,7',25',28'-tetrahydroxy-4,4,7,8a,9',14'-hexamethyl-8'-(3-methylbut-2-enyl)spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,22'-4,11,17,21,29-pentaoxaheptacyclo[16.10.1.02,16.03,13.05,10.019,27.020,24]nonacosa-2,5(10),6,8,13,15,19,24,26-nonaene]-12'-one
Manual Xref Database
62799688 ChemSpider
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