EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:218575 - Halorosellinic acid

ChEBI IDCHEBI:218575
ChEBI NameHalorosellinic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H36O6
Net Charge0
Average Mass432.557
Monoisotopic Mass432.25119
SMILESC/C(=C\C(O)[C@H](O)[C@H](C)C1=CC[C@@]2(C)C[C@@H]3[C@H](C)CC[C@@H]3/C(C(=O)O)=C\C[C@H]12)C(=O)O
InChIInChI=1S/C25H36O6/c1-13-5-6-17-18(24(30)31)7-8-20-16(9-10-25(20,4)12-19(13)17)15(3)22(27)21(26)11-14(2)23(28)29/h7,9,11,13,15,17,19-22,26-27H,5-6,8,10,12H2,1-4H3,(H,28,29)(H,30,31)/b14-11+,18-7+/t13-,15-,17-,19-,20-,21?,22-,25+/m1/s1
InChIKeyXHFDLHDZJBWKEA-OPPJUPODSA-N
Species of MetaboliteComponentSourceComments
Halorosellinia (ncbitaxon:190946) - DOI (10.1016/s0960-894x(01)00327-4)
ChEBI Ontology
Outgoing Relation(s)
Halorosellinic acid (CHEBI:218575) is a sesterterpenoid (CHEBI:26660)
IUPAC Name 
(1R,3R,4R,7S,8E,11S)-12-[(E,2R,3R)-6-carboxy-3,4-dihydroxyhept-5-en-2-yl]-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-8,12-diene-8-carboxylic acid
Manual XrefsDatabases
78438160ChemSpider