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Substance Name: beta-Solamarine
RN: 3671-38-3
InChIKey: MBWUSSKCCUMJHO-SXCAMOPPSA-N

Molecular Formula

  • C45-H73-N-O15

Molecular Weight

  • 868.064
 
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Names and Synonyms

Name of Substance

  • beta-Solamarine

Synonyms

  • beta-Solamarine
  • NSC 94735
  • SOLAMARIN, BETA

Systematic Name

  • beta-D-Glucopyranoside, (3beta,22beta,25S)-spirosol-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(6-deoxy-alpha-L-mannopyranosyl-(1-4))-

Registry Numbers

CAS Registry Number

  • 3671-38-3

System Generated Number

  • 0003671383

Structure Descriptors

InChI

1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3/t19-,20-,21-,22-,24-,25+,26-,27-,28-,29+,30-,31-,32-,33+,34+,35+,36+,37-,38+,39+,40-,41-,42+,43-,44-,45-/m0/s1

InChIKey

MBWUSSKCCUMJHO-SXCAMOPPSA-N

Smiles

O1[C@H]([C@@H]([C@@H]([C@H]([C@@H]1C)O)O)O)O[C@@H]1[C@H](O[C@@H](O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@@H]6[C@H](C[C@@H]5[C@@H]4CC=C3C2)O[C@@]2([C@H]6C)NC[C@H](CC2)C)C)C)[C@@H](O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)[C@H]1O)CO