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Substance Name: Pectinioside C
RN: 113322-00-2
InChIKey: IUNJTKDLQRZMJG-UHFFFAOYSA-N

Molecular Formula

  • C64-H106-O32-S.Na

Molecular Weight

  • 1442.57
 
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Names and Synonyms

Results Name

  • Pectinioside C

Synonym

  • Pectinioside C

Systematic Name

  • Stigmast-9(11)-en-23-one, 6-((O-6-deoxy-beta-D-galactopyranosyl-(1-3)-O-6-deoxy-beta-D-galactopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-4)-O-(6-deoxy-beta-D-glucopyranosyl-(1-2))-O-beta-D-xylopyranosyl-(1-3)-6-deoxy-beta-D-glucopyranosyl)oxy)-20-hydroxy-3-(sulfooxy)-, monosodium salt, (3beta,5alpha,6alpha)-

Registry Numbers

CAS Registry Number

  • 113322-00-2

System Generated Number

  • 0113322002

Molecular Formulas

Molecular Formula

  • C64-H106-O32-S.Na

Molecular Formula Fragments

  • C64-H106-O32-S
  • COMPONENT
  • Na

Structure Descriptors

InChI

1S/C64H106O32S.Na/c1-11-29(23(2)3)34(66)20-64(10,80)38-13-12-31-30-19-35(33-18-28(96-97(81,82)83)14-16-62(33,8)32(30)15-17-63(31,38)9)89-58-50(78)53(42(70)26(6)87-58)93-60-54(94-57-49(77)46(74)40(68)25(5)86-57)44(72)37(22-84-60)91-61-55(47(75)43(71)36(21-65)90-61)95-59-51(79)52(41(69)27(7)88-59)92-56-48(76)45(73)39(67)24(4)85-56;/h15,23-31,33,35-61,65,67-80H,11-14,16-22H2,1-10H3,(H,81,82,83);/q;+1

InChIKey

IUNJTKDLQRZMJG-UHFFFAOYSA-N

Smiles

[Na+].O([C@@H]1O[C@@H]([C@@H]([C@@H]([C@@H]1O)O)O)C)[C@@H]1[C@@H]([C@@H](O[C@@H](O[C@@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O)O)CO)O[C@@H]2CO[C@@H]([C@@H]([C@@H]2O)O[C@@H]2[C@@H]([C@@H]([C@@H]([C@@H](O2)C)O)O)O)O[C@@H]2[C@@H]([C@@H](O[C@@H]([C@@H]2O)O[C@@H]2[C@@H]3[C@@](C4=CC[C@@]5([C@@H](CC[C@@H]5[C@@H]4C2)[C@@](O)(C)CC(=O)[C@@H](C(C)C)CC)C)(CC[C@@H](C3)OS(O)(=O)=O)C)C)O)[C@@H]1O)C)O