EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:214716 - Orsellinylmontagnetol D

ChEBI IDCHEBI:214716
ChEBI NameOrsellinylmontagnetol D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H28O13
Net Charge0
Average Mass572.519
Monoisotopic Mass572.15299
SMILESCc1cc(O)cc(O)c1C(=O)OC[C@H](O)[C@@H](COC(=O)c1c(C)cc(O)cc1O)OC(=O)c1c(C)cc(O)cc1O
InChIInChI=1S/C28H28O13/c1-12-4-15(29)7-18(32)23(12)26(36)39-10-21(35)22(41-28(38)25-14(3)6-17(31)9-20(25)34)11-40-27(37)24-13(2)5-16(30)8-19(24)33/h4-9,21-22,29-35H,10-11H2,1-3H3/t21-,22+/m0/s1
InChIKeyORDILPIXIUWRFL-FCHUYYIVSA-N
Species of MetaboliteComponentSourceComments
Roccella montagnei (ncbitaxon:91946) - PubMed (28222890)
ChEBI Ontology
Outgoing Relation(s)
Orsellinylmontagnetol D (CHEBI:214716) is a 4-hydroxybenzoate ester (CHEBI:79323)
IUPAC Name 
[(2S,3R)-3,4-bis[(2,4-dihydroxy-6-methylbenzoyl)oxy]-2-hydroxybutyl] 2,4-dihydroxy-6-methylbenzoate
Manual XrefsDatabases
78443530ChemSpider