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Chemistry, part 1

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Concept information

... > chemical entity > molecular entity > main group molecular entity > p-block molecular entity > carbon group molecular entity > organic molecular entity > organic hydroxy compound > alcohol > tertiary alcohol > barbinine
... > chemical entity > molecular entity > polyatomic entity > heteroatomic molecular entity > hydroxides > organic hydroxy compound > alcohol > tertiary alcohol > barbinine
... > chemical entity > molecular entity > main group molecular entity > s-block molecular entity > hydrogen molecular entity > hydroxides > organic hydroxy compound > alcohol > tertiary alcohol > barbinine
... > chemical entity > molecular entity > main group molecular entity > p-block molecular entity > carbon group molecular entity > organic molecular entity > organic amino compound > tertiary amino compound > barbinine
... > chemical entity > molecular entity > main group molecular entity > p-block molecular entity > pnictogen molecular entity > nitrogen molecular entity > organonitrogen compound > organic amino compound > tertiary amino compound > barbinine
... > chemical entity > molecular entity > main group molecular entity > p-block molecular entity > pnictogen molecular entity > nitrogen molecular entity > organonitrogen compound > organonitrogen heterocyclic compound > pyrrolidines > pyrrolidinone > barbinine
organic heterocyclic compound > organonitrogen heterocyclic compound > pyrrolidines > pyrrolidinone > barbinine
organic heterocyclic compound > organic heteromonocyclic compound > pyrrolidines > pyrrolidinone > barbinine
... > chemical entity > molecular entity > main group molecular entity > p-block molecular entity > pnictogen molecular entity > nitrogen molecular entity > amide > secondary amide > imide > dicarboximide > barbinine
organooxygen compound > ester > carboxylic ester > benzoate ester > barbinine
organooxygen compound > carbonyl compound > carboxylic ester > benzoate ester > barbinine
organic heterocyclic compound > organic heteropolycyclic compound > barbinine

Preferred term

barbinine  

Type

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

Broader concept

charge

  • 0

formula

  • C36H46N2O10

has_parent_hydride

has_role

inchi

  • InChI=1S/C36H46N2O10/c1-6-37-16-33(17-48-31(42)19-9-7-8-10-22(19)38-25(39)13-18(2)30(38)41)12-11-24(46-4)35-21-14-20-23(45-3)15-34(43,26(21)27(20)40)36(44,32(35)37)29(47-5)28(33)35/h7-10,18,20-21,23-24,26,28-29,32,43-44H,6,11-17H2,1-5H3/t18-,20+,21+,23-,24-,26+,28+,29-,32?,33-,34+,35-,36+/m0/s1

inchikey

  • VBFGMIUWGBSAGV-UCFHPTPSSA-N

mass

  • 666.75792

monoisotopicmass

  • 666.31525

smiles

  • [H][C@]12C[C@]3([H])[C@]([H])(C1=O)[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@@H](OC)[C@]2([H])[C@]4(CC[C@H](OC)[C@@]32C1N(CC)C4)COC(=O)c1ccccc1N1C(=O)C[C@H](C)C1=O

subset

  • 3_STAR

synonym EXACT

  • (20-ethyl-7,8-dihydroxy-1alpha,6beta,16beta-trimethoxy-14-oxoaconitan-4-yl)methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
  • Barbinine

synonym RELATED

  • Aconitan-14-one, 7,8-dihydroxy-20-ethyl-4-(((2-(3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoyl)oxy)methyl)-1,6,16-trimethoxy-, (1-alpha,4(S),6-beta,16-beta)-

In other languages

URI

http://www.irandoc.acir/onto/irandoc/CHEBI:2992

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