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CHEBI:168778 - Erinacine P

ChEBI IDCHEBI:168778
ChEBI NameErinacine P
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H40O8
Net Charge0
Average Mass492.609
Monoisotopic Mass492.27232
SMILES[H][C@]12C[C@@H](OC(C)=O)C(C=O)=C[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@]1(C)CC[C@@]1(C)CCC(C(C)C)=C12
InChIInChI=1S/C27H40O8/c1-14(2)17-6-7-26(4)8-9-27(5)18(22(17)26)11-20(34-15(3)29)16(12-28)10-21(27)35-25-24(32)23(31)19(30)13-33-25/h10,12,14,18-21,23-25,30-32H,6-9,11,13H2,1-5H3/t18-,19-,20-,21+,23+,24-,25+,26-,27-/m1/s1
InChIKeySEBFACPAABUJNW-JGSLRZJPSA-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)
Erinacine P (CHEBI:168778) is a diterpenoid (CHEBI:23849)
IUPAC Name 
[(3aR,5aR,6S,9R,10aR)-8-ormyl-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-9-yl] acetate
Manual XrefsDatabases
78436964ChemSpider