EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:204648 - GTRI-BB

ChEBI IDCHEBI:204648
ChEBI NameGTRI-BB
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H26O13
Net Charge0
Average Mass630.558
Monoisotopic Mass630.13734
SMILESCOC(=O)C[C@@H]1O[C@@H](C)C2=C(C(=O)c3c(O)cc(-c4cc(O)c5c(c4)C(=O)C4=C(C5=O)C5OC(=O)C[C@@H]5O[C@H]4C)cc3C2=O)[C@@H]1O
InChIInChI=1S/C33H26O13/c1-10-22-26(30(40)18(44-10)8-20(36)43-3)31(41)24-14(28(22)38)4-12(6-16(24)34)13-5-15-25(17(35)7-13)32(42)27-23(29(15)39)11(2)45-19-9-21(37)46-33(19)27/h4-7,10-11,18-19,30,33-35,40H,8-9H2,1-3H3/t10-,11-,18-,19-,30+,33?/m0/s1
InChIKeyHODQAOCEAGGJKA-VCIWARJVSA-N
Species of MetaboliteComponentSourceComments
Micromonospora (ncbitaxon:1873) - PubMed (12139021)
ChEBI Ontology
Outgoing Relation(s)
GTRI-BB (CHEBI:204648) is a lactone (CHEBI:25000)
GTRI-BB (CHEBI:204648) is a lignan (CHEBI:25036)
IUPAC Name 
methyl 2-[(1S,3S,4S)-4,6-dihydroxy-8-[(15S,17S)-7-hydroxy-17-methyl-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraen-5-yl]-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
Manual XrefsDatabases
78439689ChemSpider