CHEBI:205037 - Tricholomenyn C

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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 Tricholomenyn C
ChEBI ID CHEBI:205037
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C36H36O12
Net Charge 0
Average Mass 660.672
Monoisotopic Mass 660.22068
InChI InChI=1S/C36H36O12/c1-19(9-7-11-21(3)35(42)43)13-15-25-17-27(45-23(5)37)31(41)33(29(25)39)48-36(44)22(4)12-8-10-20(2)14-16-26-18-28(46-24(6)38)32-34(47-32)30(26)40/h11-12,17-18,27-28,31-34,41H,1-2,7-10H2,3-6H3,(H,42,43)/b21-11+,22-12+/t27-,28-,31+,32+,33+,34-/m1/s1
InChIKey POKOIFMGBJIGFA-JLJLJGAPSA-N
SMILES O=C1C(C#CC(=C)CC/C=C(/C(=O)O)\C)=C[C@@H](OC(=O)C)[C@@H]([C@H]1OC(=O)/C(=C/CCC(C#CC=2C(=O)[C@H]3O[C@H]3[C@@H](C2)OC(=O)C)=C)/C)O
Metabolite of Species Details
Tricholoma acerbum (NCBI:txid181706) See: DOI
ChEBI Ontology
Outgoing Tricholomenyn C (CHEBI:205037) has functional parent tetracarboxylic acid (CHEBI:35742)
Tricholomenyn C (CHEBI:205037) is a organooxygen compound (CHEBI:36963)
IUPAC Name
(E)-8-[(3R,4S,5R)-3-acetyloxy-5-[(E)-8-[(1S,5R,6S)-5-acetyloxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2-methyl-6-methylideneoct-2-en-7-ynoyl]oxy-4-hydroxy-6-oxocyclohexen-1-yl]-2-methyl-6-methylideneoct-2-en-7-ynoic acid
Manual Xref Database
78441905 ChemSpider
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