CHEBI:219139 - Cyclohelminthol Y2

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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 Cyclohelminthol Y2
ChEBI ID CHEBI:219139
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C42H45Cl2NO11
Net Charge 0
Average Mass 810.720
Monoisotopic Mass 809.23697
InChI InChI=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
InChIKey FTGIVFUQJMQYFE-YSGGNALRSA-N
SMILES ClC1=C(C(=O)[C@]2(C1=O)[C@@H](C3=C(Cl)C(=O)[C@]4(C3=O)[C@]5(C(=O)NC([C@@]45CCCCCC)=O)C(=O)[C@@H]6[C@@](O)(C(=O)/C=C/C)C[C@H]7[C@H]6[C@H](C[C@@H](C(=O)O)C7)C)[C@@H]2C)/C=C/C
Metabolite of Species Details
Helminthosporium (NCBI:txid58127) See: PubMed
ChEBI Ontology
Outgoing Cyclohelminthol Y2 (CHEBI:219139) 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'-[(1S,2S,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
Manual Xref Database
78439495 ChemSpider
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