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Chemistry, part 3

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Concept information

... > role > biological role > biochemical role > metabolite > toxin > alpha-bungarotoxin

Preferred term

alpha-bungarotoxin  

Type

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

Broader concept

charge

  • 0

formula

  • C50H70O14

inchi

  • InChI=1S/C50H70O14/c1-25(24-51)14-28-17-37(52)50(8)41(54-28)19-33-34(61-50)18-32-29(55-33)10-9-12-46(4)42(58-32)23-49(7)40(62-46)21-39-47(5,64-49)13-11-30-44(60-39)26(2)15-31-36(56-30)22-48(6)38(57-31)20-35-45(63-48)27(3)16-43(53)59-35/h9-10,16,24,26,28-42,44-45,52H,1,11-15,17-23H2,2-8H3/b10-9-/t26-,28+,29-,30+,31+,32+,33+,34-,35+,36-,37+,38-,39+,40-,41-,42-,44-,45-,46+,47-,48+,49+,50+/m1/s1

inchikey

  • LYTCVQQGCSNFJU-LKGYBJPKSA-N

mass

  • 895.096

monoisotopicmass

  • 894.47656

smiles

  • C=C(C[C@]1(C[C@@]([H])([C@@]2(C)[C@](C[C@@]3([H])[C@](C[C@]4([C@](C(=C([H])C[C@@]5(C)[C@](C[C@@]6(C)[C@](C[C@@]7([H])[C@@](C)(CC[C@@]8([H])[C@]([C@](C)(C[C@@]9([H])[C@](C[C@@]%10(C)[C@](C[C@@]%11([H])[C@](C(C)=CC(=O)O%11)([H])O%10)([H])O9)([H])O8)[H])([H])O7)O6)([H])O5)([H])O4)[H])([H])O3)[H])([H])O2)([H])O1)O)[H])C=O

subset

  • 2_STAR

synonym EXACT

  • 2-[[(1R,3S,5R,7S,9R,11S,12S,14S,16R,18S,20R,21Z,24S,26R,28S,30R,31R,33S,35R,37S,42R,44S,46R,48S)-12-hydroxy-1,3,11,24,31,41,44-heptamethyl-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-14-yl]methyl]prop-2-enal
  • alpha-bungarotoxin

In other languages

URI

http://www.irandoc.acir/onto/irandoc/CHEBI:232110

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