CHEBI:227498 - Kadhenrischinin B

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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 Kadhenrischinin B
ChEBI ID CHEBI:227498
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H40O6
Net Charge 0
Average Mass 496.644
Monoisotopic Mass 496.28249
InChI InChI=1S/C30H40O6/c1-26(2)20-7-8-21-18(14-17(20)6-9-24(31)36-26)10-12-28(4)22(11-13-27(21,28)3)19-15-30(34)16-23(19)35-25(32)29(30,5)33/h6,9,14,19-20,22-23,33-34H,7-8,10-13,15-16H2,1-5H3/t19-,20+,22?,23+,27-,28+,29-,30-/m0/s1
InChIKey KRPNEGCSSKRXPW-OGTRLSHWSA-N
SMILES O=C1OC([C@@H]2CCC=3[C@]4([C@](C([C@H]5[C@@H]6OC(=O)[C@@]([C@@](C5)(O)C6)(O)C)CC4)(C)CCC3C=C2C=C1)C)(C)C
Metabolite of Species Details
Penicillium (NCBI:txid5073) See: PubMed
ChEBI Ontology
Outgoing Kadhenrischinin B (CHEBI:227498) is a lactone (CHEBI:25000)
IUPAC Name
(9R,13R,17R)-16-[(1R,4R,5S,7S)-4,5-dihydroxy-4-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one