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CHEBI:190031 - Retrocalamin

ChEBI IDCHEBI:190031
ChEBI NameRetrocalamin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H30O9
Net Charge0
Average Mass462.495
Monoisotopic Mass462.18898
SMILES[H][C@]12CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@@]4([H])O[C@@]34[C@]1(C)C(O)C(=O)C[C@]2(C)C(O)CC(=O)OC
InChIInChI=1S/C24H30O9/c1-21(15(26)9-16(27)30-4)10-13(25)17(28)23(3)14(21)5-7-22(2)18(12-6-8-31-11-12)32-20(29)19-24(22,23)33-19/h6,8,11,14-15,17-19,26,28H,5,7,9-10H2,1-4H3/t14-,15?,17?,18+,19-,21+,22+,23+,24-/m1/s1
InChIKeyHMNKPIJMXBZMJF-ZLOQDTKLSA-N
Species of MetaboliteComponentSourceComments
Brassica napus (ncbitaxon:3708) flower (BTO:0000469) MetaboLights (MTBLS3950)
ChEBI Ontology
Outgoing Relation(s)
Retrocalamin (CHEBI:190031) is a organic heterotricyclic compound (CHEBI:26979)
Retrocalamin (CHEBI:190031) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
methyl 3-[(1R,2S,6S,7R,10S,11S,14S)-11-(uran-3-yl)-3-hydroxy-2,6,10-trimethyl-4,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]-3-hydroxypropanoate
Manual XrefsDatabases
103883568ChemSpider