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CHEBI:169093 - Sandoricin

ChEBI IDCHEBI:169093
ChEBI NameSandoricin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H40O11
Net Charge0
Average Mass588.650
Monoisotopic Mass588.25706
SMILES[H][C@@]12C[C@H](OC(C)=O)[C@@]3(C)[C@@H](c4ccoc4)OC(=O)[C@@H](O)[C@]3(O[C@@]3([H])C[C@H](OC(C)=O)C(C)(C)[C@H](CC(=O)OC)[C@@]13C)C2=C
InChIInChI=1S/C31H40O11/c1-15-19-11-23(40-17(3)33)30(7)26(18-9-10-38-14-18)41-27(36)25(35)31(15,30)42-22-13-21(39-16(2)32)28(4,5)20(29(19,22)6)12-24(34)37-8/h9-10,14,19-23,25-26,35H,1,11-13H2,2-8H3/t19-,20-,21-,22-,23-,25+,26+,29+,30-,31+/m0/s1
InChIKeyFPZCLGWPFTXULY-IXRXKZEESA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
Sandoricin (CHEBI:169093) has functional parent tetracarboxylic acid (CHEBI:35742)
Sandoricin (CHEBI:169093) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
methyl 2-[(1S,3S,5S,7S,8S,9R,11S,12S,13R,16S)-5,11-diacetyloxy-13-(uran-3-yl)-16-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate
Manual XrefsDatabases
144091ChemSpider
Registry NumbersSources
CAS:133585-55-4ChemIDplus