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CHEBI:219133 - Cyclohelminthol Y1

ChEBI IDCHEBI:219133
ChEBI NameCyclohelminthol Y1
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SubmitterMetaboLights
DownloadsMolfile
FormulaC42H45Cl2NO11
Net Charge0
Average Mass810.724
Monoisotopic Mass809.23697
SMILESC/C=C/C(=O)[C@@]1(O)C[C@@H]2C[C@H](C(=O)O)C[C@H](C)[C@H]2[C@@H]1C(=O)[C@]12C(=O)NC(=O)[C@@]1(CCCCCC)[C@]21C(=O)C(Cl)=C([C@@H]2[C@@H](C)[C@@]23C(=O)C(Cl)=C(/C=C/C)C3=O)C1=O
InChIInChI=1S/C42H45Cl2NO11/c1-6-9-10-11-14-39-36(54)45-37(55)42(39,32(49)27-24-18(4)15-20(35(52)53)16-21(24)17-38(27,56)23(46)13-8-3)41(39)31(48)25(29(44)34(41)51)26-19(5)40(26)30(47)22(12-7-2)28(43)33(40)50/h7-8,12-13,18-21,24,26-27,56H,6,9-11,14-17H2,1-5H3,(H,52,53)(H,45,54,55)/b12-7+,13-8+/t18-,19+,20+,21-,24+,26-,27+,38-,39-,40+,41-,42-/m0/s1
InChIKeyFTGIVFUQJMQYFE-VVFDPYAASA-N
Species of MetaboliteComponentSourceComments
Helminthosporium (ncbitaxon:58127) - PubMed (29719958)
ChEBI Ontology
Outgoing Relation(s)
Cyclohelminthol Y1 (CHEBI:219133) is a prostanoid (CHEBI:26347)
IUPAC Name 
(1S,2R,3aS,5R,7S,7aR)-2-[(E)-but-2-enoyl]-1-[(1R,5S,6S)-1'-chloro-2'-[(1R,2R,3R)-6-chloro-1-methyl-4,7-dioxo-5-[(E)-prop-1-enyl]spiro[2.4]hept-5-en-2-yl]-5-hexyl-2,3',4,5'-tetraoxospiro[3-azabicyclo[3.1.0]hexane-6,4'-cyclopentene]-1-carbonyl]-2-hydroxy-7-methyl-1,3,3a,4,5,6,7,7a-octahydroindene-5-carboxylic acid
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