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Substance Name: Roxbin A
RN: 109742-47-4
InChIKey: MYUFKDXZTBKLJT-UHFFFAOYSA-N

Note

  • From Rosa roxburghii.

Molecular Weight

  • 1719.17
 
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Names and Synonyms

Name of Substance

  • Roxbin A

Systematic Name

  • D-Glucose, cyclic 4-2':6-2-(4-(6-(((2,3:4,6-bis-O-((4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-diyl)dicarbonyl)-beta-D-glucopyranosyl)oxy)carbonyl)-2,3,4-trihydroxyphenoxy)-4',5,5',6,6'-pentahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) c

Registry Numbers

CAS Registry Number

  • 109742-47-4

System Generated Number

  • 0109742474

Structure Descriptors

InChI

1S/C75H50O48/c76-10-32-62(119-70(108)17-5-26(81)45(89)54(98)37(17)35-14(68(106)116-32)2-23(78)43(87)52(35)96)61-30(85)11-113-67(105)20-9-31(50(94)58(102)41(20)40-15(69(107)118-61)3-24(79)48(92)57(40)101)115-60-21(8-29(84)49(93)59(60)103)74(112)123-75-65-64(121-72(110)18-6-27(82)46(90)55(99)38(18)39-19(73(111)122-65)7-28(83)47(91)56(39)100)63-33(117-75)12-114-66(104)13-1-22(77)42(86)51(95)34(13)36-16(71(109)120-63)4-25(80)44(88)53(36)97/h1-10,30,32-33,61-65,75,77-103H,11-12H2

InChIKey

MYUFKDXZTBKLJT-UHFFFAOYSA-N

Smiles

c1c(c(c(O)c2c1C(OC[C@@H]([C@@H](OC(c1c2c(c(c(c1)O)O)O)=O)[C@@H]1OC(c2c(c3c(c(c(cc3C(O[C@@H]1C=O)=O)O)O)O)c(c(c(c2)O)O)O)=O)O)=O)O)Oc1c(c(O)c(O)cc1C(O[C@@H]1O[C@@H]2[C@@H]([C@@H]3OC(=O)c4cc(O)c(O)c(O)c4c4c(c(c(cc4C(=O)O[C@@H]13)O)O)O)OC(c1c(c3c(C(OC2)=O)cc(c(c3O)O)O)c(c(c(O)c1)O)O)=O)=O)O