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Substance Name: Tuberanine
RN: 121897-29-8
InChIKey: ZJKIRRNNLMCMQW-KPNWVKPLSA-N

Molecular Formula

  • C35-H47-N-O12

Molecular Weight

  • 673.751
 
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Names and Synonyms

Results Name

  • Tuberanine

Synonyms

  • 3-Acetylmesaconitine
  • Mesaconitine 3-acetate
  • Tuberanine

Registry Numbers

CAS Registry Number

  • 121897-29-8

System Generated Number

  • 0121897298

Structure Descriptors

InChI

InChI=1S/C35H47NO12/c1-17(37)46-21-13-22(43-5)34-20-14-33(41)29(47-31(40)19-11-9-8-10-12-19)23(20)35(48-18(2)38,28(39)30(33)45-7)24-25(44-6)26(34)32(21,16-42-4)15-36(3)27(24)34/h8-12,20-30,39,41H,13-16H2,1-7H3/t20-,21+,22-,23+,24?,25-,26+,27?,28-,29+,30-,32-,33-,34?,35+/m0/s1

InChIKey

ZJKIRRNNLMCMQW-KPNWVKPLSA-N

Smiles

COC[C@]12CN(C)C3C4[C@H](OC)[C@H]1C3([C@H](C[C@H]2OC(=O)C)OC)[C@H]5C[C@@]6(O)[C@@H](OC)[C@H](O)[C@@]4(OC(=O)C)[C@H]5[C@H]6OC(=O)c7ccccc7