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Substance Name: Holotoxin A1
RN: 85344-35-0
InChIKey: ZFOUAAXBXISYFU-UHFFFAOYSA-N

Molecular Formula

  • C66-H104-O31

Molecular Weight

  • 1393.52
 
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Names and Synonyms

Results Name

  • Holotoxin A1

Synonym

  • Holotoxin A1

Systematic Name

  • Lanosta-9(11),25-dien-18-oic acid, 20-hydroxy-3-((O-3-O-methyl-beta-D-glucopyranosyl-(1-3)-O-beta-D-glucopyranosyl-(1-4)-O-(O-3-O-methyl-beta-D-glucopyranosyl-(1-3)-O-beta-D-xylopyranosyl-(1-4)-6-deoxy-beta-D-glucopyranosyl-(1-2)-beta-D-xylopyranosyl)oxy)-16-oxy-, gamma-lactone, (3beta)-

Registry Numbers

CAS Registry Number

  • 85344-35-0

System Generated Number

  • 0085344350

Structure Descriptors

InChI

1S/C66H104O31/c1-26(2)12-11-17-65(8)54-30(70)20-64(7)29-13-14-36-62(4,5)37(16-18-63(36,6)28(29)15-19-66(54,64)61(82)97-65)92-53-41(75)35(91-57-47(81)52(40(74)34(23-69)88-57)95-59-46(80)51(84-10)39(73)33(22-68)90-59)25-86-60(53)96-56-43(77)42(76)48(27(3)87-56)93-55-44(78)49(31(71)24-85-55)94-58-45(79)50(83-9)38(72)32(21-67)89-58/h15,27,29,31-60,67-69,71-81H,1,11-14,16-25H2,2-10H3

InChIKey

ZFOUAAXBXISYFU-UHFFFAOYSA-N

Smiles

C1([C@@]23CC=C4[C@@]5(C)CC[C@@H](O[C@@H]6[C@@H](OC[C@@H](O[C@@H]7O[C@@H]([C@@H](O)[C@@H](O[C@@H]8O[C@@H]([C@@H](O)[C@@H](OC)[C@@H]8O)CO)[C@@H]7O)CO)[C@@H]6O)O[C@@H]6[C@@H]([C@@H]([C@@H]([C@@H](O6)C)O[C@@H]6[C@@H]([C@@H]([C@@H](CO6)O)O[C@@H]6[C@@H]([C@@H]([C@@H]([C@@H](O6)CO)O)OC)O)O)O)O)C([C@@H]5CC[C@@H]4[C@@]2(CC([C@@H]3[C@@](O1)(CCCC(C)=C)C)=O)C)(C)C)=O