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CHEBI:182709 - Psymberin

ChEBI IDCHEBI:182709
ChEBI NamePsymberin
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FormulaC31H47NO11
Net Charge0
Average Mass609.713
Monoisotopic Mass609.31491
SMILES[H][C@]1([C@H](C)[C@@H](O)C[C@H]2O[C@]([H])([C@@H](NC(=O)[C@@H](O)[C@H](CC(=C)C)OC)OC)C[C@@H](O)C2(C)C)Cc2c(C)c(O)cc(O)c2C(=O)O1
InChIInChI=1S/C31H47NO11/c1-14(2)9-22(40-7)27(37)28(38)32-29(41-8)23-13-24(36)31(5,6)25(42-23)12-19(34)16(4)21-10-17-15(3)18(33)11-20(35)26(17)30(39)43-21/h11,16,19,21-25,27,29,33-37H,1,9-10,12-13H2,2-8H3,(H,32,38)/t16-,19+,21-,22+,23+,24-,25-,27+,29+/m1/s1
InChIKeyBNNIEBYABSNREN-CYRUSRGFSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Psymberin (CHEBI:182709) is a hydroxybenzoic acid (CHEBI:24676)
IUPAC Name 
(2S,3S)-N-[(S)-[(2S,4R,6R)-6-[(2S,3R)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide
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