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Chemistry, part 2

Content language

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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 > isoprenoid > terpenoid > triterpenoid > 3beta-o-cis-caffeoylbetulinic acid
... > chemical entity > molecular entity > main group molecular entity > p-block molecular entity > carbon group molecular entity > organic molecular entity > lipid > isoprenoid > terpenoid > triterpenoid > 3beta-o-cis-caffeoylbetulinic acid

Preferred term

3beta-o-cis-caffeoylbetulinic acid  

Type

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

Broader concept

charge

  • 0

formula

  • C39H54O6

has_parent_hydride

has_role

inchi

  • InChI=1S/C39H54O6/c1-23(2)25-14-19-39(34(43)44)21-20-37(6)26(33(25)39)10-12-30-36(5)17-16-31(35(3,4)29(36)15-18-38(30,37)7)45-32(42)13-9-24-8-11-27(40)28(41)22-24/h8-9,11,13,22,25-26,29-31,33,40-41H,1,10,12,14-21H2,2-7H3,(H,43,44)/b13-9-/t25-,26+,29-,30+,31-,33+,36-,37+,38+,39-/m0/s1

inchikey

  • MNUNUJQYFJZRHQ-MDQHOGMVSA-N

mass

  • 618.84250

monoisotopicmass

  • 618.39204

smiles

  • [H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](OC(=O)/C=C/c5ccc(O)c(O)c5)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CC[C@@H](C(C)=C)[C@]21[H])C(O)=O

subset

  • 2_STAR

In other languages

URI

http://www.irandoc.acir/onto/irandoc/CHEBI:70670

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