CHEBI:207995 - Chloropupukeanone 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 Chloropupukeanone A
ChEBI ID CHEBI:207995
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C32H33ClO11
Net Charge 0
Average Mass 629.060
Monoisotopic Mass 628.17114
InChI InChI=1S/C32H33ClO11/c1-14(2)6-7-30-23(43-25(38)22-18(34)8-15(3)9-19(22)35)16(10-20(36)24(30)44-30)17-11-28(4)13-29(27(40)42-5)12-21(37)32(28,33)31(17,41)26(29)39/h6,8-11,20,23-24,34-36,41H,7,12-13H2,1-5H3/t20-,23+,24-,28-,29+,30+,31-,32-/m0/s1
InChIKey OREOZQNTHRYERA-VNELKZGHSA-N
SMILES Cl[C@]12C(=O)C[C@]3(C(=O)OC)C([C@@]1(O)C(C4=C[C@H](O)[C@H]5[C@@]([C@@H]4OC(=O)C6=C(O)C=C(C)C=C6O)(O5)CC=C(C)C)=C[C@]2(C3)C)=O
Metabolite of Species Details
Pestalotiopsis fici (NCBI:txid393283) See: PubMed
ChEBI Ontology
Outgoing Chloropupukeanone A (CHEBI:207995) has functional parent salicylic acid (CHEBI:16914)
Chloropupukeanone A (CHEBI:207995) is a benzoate ester (CHEBI:36054)
Chloropupukeanone A (CHEBI:207995) is a phenols (CHEBI:33853)
IUPAC Name
methyl (1S,3S,6R,7S)-7-chloro-4-[(1R,2R,5S,6S)-2-(2,6-dihydroxy-4-methylbenzoyl)oxy-5-hydroxy-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-3-hydroxy-6-methyl-2,8-dioxotricyclo[4.3.1.03,7]dec-4-ene-1-carboxylate
Manual Xref Database
78438437 ChemSpider
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