CHEBI:203249 - Chloropupukeanolide B

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 B
ChEBI ID CHEBI:203249
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)6-7-29-23-16(10-19(35)24(29)41-29)17-11-27(4)13-28(26(38)39-5)12-21(36)30(27,33)31(17,44-43-23)32(28)40-20-9-15(3)8-18(34)22(20)25(37)42-32/h6,8-11,19,21,23-24,34-36H,7,12-13H2,1-5H3/t19-,21+,23+,24-,27-,28-,29+,30-,31+,32+/m0/s1
InChIKey LXBANIVXZDWATL-QWLKSUECSA-N
SMILES Cl[C@]12[C@]34OO[C@H]5[C@]6(O[C@H]6[C@H](C=C5C3=C[C@]1(C[C@]([C@@]47OC(=O)C=8C(O)=CC(=CC8O7)C)(C(=O)OC)C[C@H]2O)C)O)CC=C(C)C
Metabolite of Species Details
Pestalotiopsis fici (NCBI:txid393283) See: PubMed
ChEBI Ontology
Outgoing Chloropupukeanolide B (CHEBI:203249) is a phenols (CHEBI:33853)
IUPAC Name
methyl (1'S,2R,4'R,5'S,7'S,8'S,13'R,15'S,17'R,18'R)-18'-chloro-5,8',17'-trihydroxy-7,13'-dimethyl-5'-(3-methylbut-2-enyl)-4-oxospiro[1,3-benzodioxine-2,19'-2,3,6-trioxahexacyclo[13.3.1.01,11.04,10.05,7.013,18]nonadeca-9,11-diene]-15'-carboxylate
Manual Xref Database
78436983 ChemSpider
View more database links