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Substance Name: Esculentoside M
RN: 140364-79-0
InChIKey: DTFZRJDDQMLMNU-VTLMFQDDSA-N

Note

  • From Phytolacca esculenta.

Molecular Weight

  • 1003.09
 
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Names and Synonyms

Name of Substance

  • Esculentoside M

Synonym

  • 3-(beta-D-Glucopyranosyl(1-4)-beta-D-xylopyranosyl)-28-O-beta-D-glucopyranosyl-11-oxo-30-methyloleanate-12-en-2beta,3beta,23-trihydroxy-28-oic acid

Systematic Name

  • Olean-12-ene-28,29-dioic acid, 3-((4-O-beta-D-glucopyranosyl-beta-D-xylopyranosyl)oxy)-2,23-dihydroxy-11-oxo-, 28-beta-D-glucopyranosyl 29-methyl ester, (2beta,3beta,4alpha,20beta)-

Registry Numbers

CAS Registry Number

  • 140364-79-0

System Generated Number

  • 0140364790

Structure Descriptors

InChI

1S/C48H74O22/c1-43(41(62)64-6)9-11-48(42(63)70-40-35(61)32(58)29(55)25(17-50)67-40)12-10-46(4)20(21(48)14-43)13-22(52)36-44(2)15-23(53)37(45(3,19-51)27(44)7-8-47(36,46)5)69-38-33(59)30(56)26(18-65-38)68-39-34(60)31(57)28(54)24(16-49)66-39/h13,21,23-40,49-51,53-61H,7-12,14-19H2,1-6H3/t21-,23+,24-,25-,26-,27?,28-,29-,30+,31+,32+,33-,34-,35-,36-,37+,38+,39+,40+,43-,44+,45+,46-,47-,48+/m1/s1

InChIKey

DTFZRJDDQMLMNU-VTLMFQDDSA-N

Smiles

C1[C@@H]([C@@H]([C@](CO)(C)[C@@H]2CC[C@@]3(C)[C@]4(C)CC[C@@]5(C(=O)O[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@H](O6)CO)CC[C@@](C)(C(=O)OC)C[C@H]5C4=CC([C@H]3[C@@]12C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@H](O2)CO)CO1)O