CHEBI:213352 - Brevione O

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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 Brevione O
ChEBI ID CHEBI:213352
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H36O6
Net Charge 0
Average Mass 456.579
Monoisotopic Mass 456.25119
InChI InChI=1S/C27H36O6/c1-13-10-17(28)22-25(6,9-8-18-24(4,5)19(29)11-20(30)26(18,22)7)27(13)12-16-21(33-27)14(2)15(3)32-23(16)31/h10,17-18,20,22,28,30H,8-9,11-12H2,1-7H3/t17-,18-,20+,22-,25+,26+,27-/m0/s1
InChIKey UJJKLIHXFLEXAX-VOHPHSCYSA-N
SMILES O=C1OC(=C(C)C2=C1C[C@@]3(C(=C[C@H](O)[C@H]4[C@]3(CC[C@@H]5[C@@]4([C@H](O)CC(=O)C5(C)C)C)C)C)O2)C
Metabolite of Species Details
Penicillium (NCBI:txid5073) See: PubMed
ChEBI Ontology
Outgoing Brevione O (CHEBI:213352) is a diterpene lactone (CHEBI:49193)
IUPAC Name
(2S,4'R,4'aS,4'bR,5'S,8'aR,10'aR)-4',5'-dihydroxy-1',1',4'a,6,7,7',8'a-heptamethylspiro[3H-uro[3,2-c]pyran-2,8'-4,4b,5,9,10,10a-hexahydro-3H-phenanthrene]-2',4-dione
Manual Xref Database
65323203 ChemSpider
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