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CHEBI:227999 - Penicilloside A

ChEBI IDCHEBI:227999
ChEBI NamePenicilloside A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H73NO9
Net Charge0
Average Mass712.022
Monoisotopic Mass711.52853
SMILESCCCCCCC/C=C/CC/C=C/CCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)CCC/C=C/CCCCCCCC
InChIInChI=1S/C40H73NO9/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-34(44)39(48)41-32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)33(43)28-26-24-22-20-18-14-12-10-8-6-4-2/h15-16,20-23,32-38,40,42-47H,3-14,17-19,24-31H2,1-2H3,(H,41,48)/b16-15+,22-20+,23-21+/t32-,33?,34?,35+,36+,37-,38+,40+/m0/s1
InChIKeyMMMDTKLGUHFRRJ-KPRDWXIZSA-N
Species of MetaboliteComponentSourceComments
Penicilliumspecies (ncbitaxon:5081) - DOI (10.1016/j.bjp.2015.09.007)
ChEBI Ontology
Outgoing Relation(s)
Penicilloside A (CHEBI:227999) is a O-acyl carbohydrate (CHEBI:52782)
IUPAC Name 
(6E,10E)-2-hydroxy-N-[(E,2S)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-7-en-2-yl]octadeca-6,10-dienamide
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