EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:226881 - Orbiocrellone D

ChEBI IDCHEBI:226881
ChEBI NameOrbiocrellone D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H32O15
Net Charge0
Average Mass668.604
Monoisotopic Mass668.17412
SMILESCOC(=O)C[C@@H](C)[C@H](O)[C@@]1(C(=O)OC)CC(=O)c2c(ccc(-c3ccc(O)c(C(=O)c4c(O)cc(C)c(O)c4C(=O)OC)c3O)c2O)O1
InChIInChI=1S/C33H32O15/c1-13-10-18(35)23(25(26(13)38)31(43)46-4)29(41)24-17(34)8-6-15(28(24)40)16-7-9-20-22(27(16)39)19(36)12-33(48-20,32(44)47-5)30(42)14(2)11-21(37)45-3/h6-10,14,30,34-35,38-40,42H,11-12H2,1-5H3/t14-,30+,33-/m1/s1
InChIKeyDDTYBDOHUNNRFK-MEGFQPLISA-N
Species of MetaboliteComponentSourceComments
Orbiocrella (ncbitaxon:1105339) - DOI (10.1016/j.tet.2019.130646)
ChEBI Ontology
Outgoing Relation(s)
Orbiocrellone D (CHEBI:226881) is a benzophenones (CHEBI:22726)
IUPAC Name 
methyl (2R)-6-[3-(3,6-dihydroxy-2-methoxycarbonyl-4-methylbenzoyl)-2,4-dihydroxyphenyl]-5-hydroxy-2-[(1S,2R)-1-hydroxy-4-methoxy-2-methyl-4-oxobutyl]-4-oxo-3H-chromene-2-carboxylate