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Chemistry, part 2

Content language

Contact us: CRM@email.irandoc.ac.ir

Concept information

... > organooxygen compound > carbonyl compound > carboxylic acid > monocarboxylic acid > alpha,beta-unsaturated monocarboxylic acid > cinnamic acids > hydroxycinnamic acid > 3-demethylsimmondsin 2'-(z)-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 > 3-demethylsimmondsin 2'-(z)-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 > 3-demethylsimmondsin 2'-(z)-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 > 3-demethylsimmondsin 2'-(z)-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 > 3-demethylsimmondsin 2'-(z)-ferulate

Preferred term

3-demethylsimmondsin 2'-(z)-ferulate  

Type

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

Broader concept

charge

  • 0

formula

  • C25H31NO12

inchi

  • InChI=1S/C25H31NO12/c1-34-16-9-12(3-5-14(16)28)4-6-19(29)38-24-23(33)22(32)18(11-27)37-25(24)36-15-10-17(35-2)21(31)20(30)13(15)7-8-26/h3-7,9,15,17-18,20-25,27-28,30-33H,10-11H2,1-2H3/b6-4-,13-7-

inchikey

  • RSANRMXIULPPSK-LNPZZTDESA-N

mass

  • 537.518

monoisotopicmass

  • 537.18463

smiles

  • O(C/1CC(OC)C(O)C(O)/C1=C/C#N)C2OC(C(O)C(O)C2OC(=O)/C=C/C3=CC(OC)=C(O)C=C3)CO

subset

  • 2_STAR

synonym EXACT

  • [2-[(2E)-2-(cyanomethylidene)-3,4-dihydroxy-5-methoxycyclohexyl]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:192064

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