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CHEBI:169295 - Glycinoeclepin B

ChEBI IDCHEBI:169295
ChEBI NameGlycinoeclepin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H42O9
Net Charge0
Average Mass558.668
Monoisotopic Mass558.28288
SMILESCC(=O)O[C@@H]1CC(C[C@]23CCC(O2)C(C)(C)C3=O)=C(C(=O)O)C2=CC[C@](C)([C@H](C)C[C@H](O)/C=C(\C)C(=O)O)[C@]21C
InChIInChI=1S/C31H42O9/c1-16(25(34)35)12-20(33)13-17(2)29(6)10-8-21-24(26(36)37)19(14-23(30(21,29)7)39-18(3)32)15-31-11-9-22(40-31)28(4,5)27(31)38/h8,12,17,20,22-23,33H,9-11,13-15H2,1-7H3,(H,34,35)(H,36,37)/b16-12+/t17-,20-,22?,23-,29-,30-,31+/m1/s1
InChIKeyRMMQUGYNWLQNHP-QACVTDSRSA-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)
Glycinoeclepin B (CHEBI:169295) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name 
(1R,7R,7aR)-7-acetyloxy-1-[(E,2R,4S)-6-carboxy-4-hydroxyhept-5-en-2-yl]-5-[[(1S)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl]-1,7a-dimethyl-6,7-dihydro-2H-indene-4-carboxylic acid