CHEBI:199597 - Chloropupukeanolide D

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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 Chloropupukeanolide D
ChEBI ID CHEBI:199597
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C33H35ClO11
Net Charge 0
Average Mass 643.080
Monoisotopic Mass 642.18679
InChI InChI=1S/C33H35ClO11/c1-15(2)7-8-30-24(37)17(11-20(36)25(30)44-30)18-12-28(4)14-29(27(39)42-6)13-22(41-5)31(28,34)32(18,40)33(29)43-21-10-16(3)9-19(35)23(21)26(38)45-33/h7,9-13,20,24-25,35-37,40H,8,14H2,1-6H3/t20-,24+,25-,28-,29-,30+,31-,32+,33+/m0/s1
InChIKey YSIJCTYIYPFVHE-NOIYWPFKSA-N
SMILES Cl[C@]12C(OC)=C[C@]3(C(=O)OC)[C@]4([C@@]1(O)C(C5=C[C@H](O)[C@H]6[C@@]([C@@H]5O)(O6)CC=C(C)C)=C[C@]2(C3)C)OC(=O)C=7C(O)=CC(=CC7O4)C
Metabolite of Species Details
Pestalotiopsis fici (NCBI:txid393283) See: PubMed
ChEBI Ontology
Outgoing Chloropupukeanolide D (CHEBI:199597) is a phenols (CHEBI:33853)
IUPAC Name
methyl (1'S,2R,3'S,6'R,7'S)-7'-chloro-4'-[(1R,2R,5S,6S)-2,5-dihydroxy-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-3',5-dihydroxy-8'-methoxy-6',7-dimethyl-4-oxospiro[1,3-benzodioxine-2,2'-tricyclo[4.3.1.03,7]deca-4,8-diene]-1'-carboxylate
Manual Xref Database
78436516 ChemSpider
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