EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:225240 - Bromophilone B

ChEBI IDCHEBI:225240
ChEBI NameBromophilone B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H35BrO13
Net Charge0
Average Mass719.534
Monoisotopic Mass718.12610
SMILESCOc1cc(C[C@]23COC(/C=C/C=C/C=C/C(=O)O)=CC2=C(Br)C(=O)[C@@](C)(OC(=O)C[C@H](O)C[C@@H](C)O)C3=O)c(C(C)=O)c(O)c1O
InChIInChI=1S/C33H35BrO13/c1-17(35)11-20(37)13-25(40)47-32(3)30(43)27(34)22-14-21(9-7-5-6-8-10-24(38)39)46-16-33(22,31(32)44)15-19-12-23(45-4)28(41)29(42)26(19)18(2)36/h5-10,12,14,17,20,35,37,41-42H,11,13,15-16H2,1-4H3,(H,38,39)/b6-5+,9-7+,10-8+/t17-,20-,32-,33+/m1/s1
InChIKeyHZAFGTDVJZNBOD-BUZODYFJSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (31359750)
ChEBI Ontology
Outgoing Relation(s)
Bromophilone B (CHEBI:225240) is a aromatic ketone (CHEBI:76224)
IUPAC Name 
(2E,4E,6E)-7-[(7S,8aR)-8a-[(2-acetyl-3,4-dihydroxy-5-methoxyphenyl)methyl]-5-bromo-7-[(3R,5R)-3,5-dihydroxyhexanoyl]oxy-7-methyl-6,8-dioxo-1H-isochromen-3-yl]hepta-2,4,6-trienoic acid
Manual XrefsDatabases
77429683ChemSpider