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Substance Name: Scammonin I
RN: 131747-25-6
InChIKey: DGRGOOVTCYVEDQ-KIBLKLHPSA-N

Note

  • From Convolvulus scammonia.

Molecular Weight

  • 1021.1926
 
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Names and Synonyms

Name of Substance

  • Scammonin I

Synonym

  • 11-((O-6-Deoxy-4-O-2-methyl-1-oxo-2-butenyl)glucopyranosyl-(1-4)-O-6-deoxy-2-O-(2-methyl-1-oxobutyl)-mannopyranosyl-(1-2)-O-glucopyranosyl-(1-2)-6-deoxyglucopyranosyl)oxy-11-hydroxyhexadecanoic acid, intramol 1,3'''-ester

Systematic Name

  • Hexadecanoic acid, 11-((O-(E)-6-deoxy-4-O-(2-methyl-1-oxo-2-butenyl)-beta-D-glucopyranosyl-(1-4)-O-(S)-6-deoxy-2-O-(2-methyl-1-oxobutyl)-alpha-L-mannopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-2)-6-deoxy-beta-D-glucopyranosyl))

Registry Numbers

CAS Registry Number

  • 131747-25-6

System Generated Number

  • 0131747256

Structure Descriptors

InChI

1S/C50H84O21/c1-9-12-18-21-30-22-19-16-14-13-15-17-20-23-32(52)66-43-40(69-47-38(58)37(57)39(28(7)62-47)67-45(59)25(4)10-2)29(8)63-50(44(43)68-46(60)26(5)11-3)71-42-36(56)34(54)31(24-51)65-49(42)70-41-35(55)33(53)27(6)61-48(41)64-30/h10,26-31,33-44,47-51,53-58H,9,11-24H2,1-8H3/b25-10+

InChIKey

DGRGOOVTCYVEDQ-KIBLKLHPSA-N

Smiles

CCCCCC1CCCCCCCCCC(=O)OC2C(C(OC(C2OC(=O)C(C)CC)OC3C(C(C(OC3OC4C(C(C(OC4O1)C)O)O)CO)O)O)C)OC5C(C(C(C(O5)C)OC(=O)/C(=C/C)/C)O)O