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CHEBI:195589 - Simmondsin 2'-ferulate

ChEBI IDCHEBI:195589
ChEBI NameSimmondsin 2'-ferulate
Stars
Last Modified6 September 2023
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H33NO12
Net Charge0
Average Mass551.545
Monoisotopic Mass551.20028
SMILESCOc1cc(/C=C\C(=O)O[C@H]2[C@H](O[C@@H]3C[C@H](OC)[C@H](OC)[C@@H](O)/C3=C/C#N)O[C@H](CO)[C@@H](O)[C@@H]2O)ccc1O
InChIInChI=1S/C26H33NO12/c1-34-17-10-13(4-6-15(17)29)5-7-20(30)39-25-23(33)22(32)19(12-28)38-26(25)37-16-11-18(35-2)24(36-3)21(31)14(16)8-9-27/h4-8,10,16,18-19,21-26,28-29,31-33H,11-12H2,1-3H3/b7-5-,14-8+/t16-,18+,19-,21+,22-,23+,24+,25-,26-/m1/s1
InChIKeyGWXJMPVVJCHQIB-NSQTZXJSSA-N
Species of MetaboliteComponentSourceComments
Apis mellifera (ncbitaxon:7460) ovary (BTO:0000975) MetaboLights (MTBLS7576)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Simmondsin 2'-ferulate (CHEBI:195589) is a hydroxycinnamic acid (CHEBI:24689)
IUPAC Name 
[(2R,3R,4S,5S,6R)-2-[(1R,2Z,3S,4R,5S)-2-(cyanomethylidene)-3-hydroxy-4,5-dimethoxycyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
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