EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:227056 - Sorbicillfuran B

ChEBI IDCHEBI:227056
ChEBI NameSorbicillfuran B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H36O11
Net Charge0
Average Mass596.629
Monoisotopic Mass596.22576
SMILESC/C=C/C=C/C(O)=C1/C(=O)[C@]2(C)C(=O)[C@@](C)(O)[C@H]1[C@@H]1O[C@@]3(CO)Oc4c(C(=O)O)c(O)c(C)c5c4[C@H](O[C@H](C)[C@H]5C)[C@H]3[C@@H]12
InChIInChI=1S/C32H36O11/c1-7-8-9-10-15(34)17-20-26-21(30(5,27(17)36)29(39)31(20,6)40)22-25-18-16(12(2)14(4)41-25)13(3)23(35)19(28(37)38)24(18)42-32(22,11-33)43-26/h7-10,12,14,20-22,25-26,33-35,40H,11H2,1-6H3,(H,37,38)/b8-7+,10-9+,17-15-/t12-,14-,20-,21+,22-,25+,26+,30-,31+,32-/m1/s1
InChIKeyTUBMSENNXYWEIC-KPBJCQJCSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (31402366)
ChEBI Ontology
Outgoing Relation(s)
Sorbicillfuran B (CHEBI:227056) is a benzenes (CHEBI:22712)
Sorbicillfuran B (CHEBI:227056) is a carbonyl compound (CHEBI:36586)
IUPAC Name 
(1R,2R,3R,4R,6R,7S,14R,16R,17R,18S,21Z)-10,18-dihydroxy-21-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-14-(hydroxymethyl)-1,6,7,9,18-pentamethyl-19,20-dioxo-5,13,15-trioxahexacyclo[15.2.2.14,8.02,16.03,14.012,22]docosa-8,10,12(22)-triene-11-carboxylic acid
Manual XrefsDatabases
81363767ChemSpider