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Substance Name: Solamargine
RN: 20311-51-7
UNII: 8KG991E7BN
InChIKey: MBWUSSKCCUMJHO-ZGXDEBHDSA-N

Molecular Formula

  • C45-H73-N-O15

Molecular Weight

  • 868.064
 
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Names and Synonyms

Name of Substance

  • Solamargine

Synonyms

  • NSC 407810
  • Solamargine
  • UNII-8KG991E7BN

Systematic Name

  • beta-D-Glucopyranoside, (3beta,22alpha,25R)-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

  • 20311-51-7

FDA UNII

  • 8KG991E7BN

System Generated Number

  • 0020311517

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-/m1/s1

InChIKey

MBWUSSKCCUMJHO-ZGXDEBHDSA-N

Smiles

O([C@H]1[C@@H]([C@H](O)[C@H]([C@@H](O1)C)O)O)[C@@H]1[C@@H](O)[C@@H]([C@H](O[C@H]1O[C@H]1CC[C@@]2([C@H]3CC[C@@]4([C@H]([C@@H]3CC=C2C1)C[C@@H]1O[C@]2([C@H]([C@H]41)C)NC[C@H](C)CC2)C)C)CO)O[C@H]1[C@@H]([C@H](O)[C@H]([C@@H](O1)C)O)O