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Chemistry, part 2

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Concept information

... > organooxygen compound > carbonyl compound > carboxylic acid > monocarboxylic acid > alpha,beta-unsaturated monocarboxylic acid > cinnamic acids > hydroxycinnamic acid > simmondsin 2'-ferulate
... > chemical entity > molecular entity > main group molecular entity > p-block molecular entity > carbon group molecular entity > organic molecular entity > organic molecule > organic oxo compound > carbonyl compound > carboxylic acid > monocarboxylic acid > alpha,beta-unsaturated monocarboxylic acid > cinnamic acids > hydroxycinnamic acid > simmondsin 2'-ferulate
... > chemical entity > molecular entity > polyatomic entity > molecule > organic molecule > organic oxo compound > carbonyl compound > carboxylic acid > monocarboxylic acid > alpha,beta-unsaturated monocarboxylic acid > cinnamic acids > hydroxycinnamic acid > simmondsin 2'-ferulate
... > chemical entity > molecular entity > main group molecular entity > p-block molecular entity > carbon group molecular entity > organic molecular entity > organic acid > carboxylic acid > monocarboxylic acid > alpha,beta-unsaturated monocarboxylic acid > cinnamic acids > hydroxycinnamic acid > simmondsin 2'-ferulate
... > chemical entity > molecular entity > main group molecular entity > p-block molecular entity > carbon group molecular entity > organic molecular entity > olefinic compound > cinnamic acids > hydroxycinnamic acid > simmondsin 2'-ferulate

Preferred term

simmondsin 2'-ferulate  

Type

  • http://www.irandoc.ac.ir/onto/irandoc-meta/Concept

Broader concept

charge

  • 0

formula

  • C26H33NO12

inchi

  • InChI=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

inchikey

  • GWXJMPVVJCHQIB-NSQTZXJSSA-N

mass

  • 551.545

monoisotopicmass

  • 551.20028

smiles

  • O([C@@H]/1C[C@H](OC)[C@H](OC)[C@@H](O)/C1=C/C#N)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2OC(=O)/C=C/C3=CC(OC)=C(O)C=C3)CO

subset

  • 2_STAR

synonym EXACT

  • [(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

In other languages

URI

http://www.irandoc.acir/onto/irandoc/CHEBI:195589

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