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Substance Name: Nobotanin I
RN: 113900-94-0
InChIKey: BGNYNPMCOYJEDR-UHFFFAOYSA-N

Molecular Weight

  • 2023.3812
 
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Names and Synonyms

Name of Substance

  • Nobotanin I

Systematic Name

  • beta-D-Glucopyranose, cyclic 2-2',3-2-(4-(6-carboxy-2,3,4-trihydroxyphenoxy)-4',5,5',6,6'-pentahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) cyclic 4,6-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 1-(3,4,5-trihydroxybenzoate), 4-ester with beta-D-glucopyranose cyclic 2-2',3-2-(4-(6-carboxy-2,3,4-trihydroxyphenoxy)-4',5,5',6,6'-pentahydroxy(1,1'-biphenyl)-2,2'-dicaboxylate) 1,6-bis(3,4,5-trihydroxybenzoate), intramol. ester, (2(S(S)),4(S))-

Registry Numbers

CAS Registry Number

  • 113900-94-0

System Generated Number

  • 0113900940

Structure Descriptors

InChI

1S/C89H58O56/c90-28-1-17(2-29(91)50(28)101)77(120)131-15-42-72-74-76(89(136-42)145-79(122)19-5-32(94)52(103)33(95)6-19)143-85(128)25-14-40(59(110)66(117)49(25)45-21(82(125)140-74)8-35(97)54(105)62(45)113)133-69-26(10-37(99)56(107)67(69)118)86(129)135-41-12-23-47(64(115)60(41)111)44-20(7-34(96)53(104)61(44)112)81(124)138-71-43(16-132-80(23)123)137-88(144-78(121)18-3-30(92)51(102)31(93)4-18)75-73(71)141-84(127)24-13-39(134-70-27(87(130)139-72)11-38(100)57(108)68(70)119)58(109)65(116)48(24)46-22(83(126)142-75)9-36(98)55(106)63(46)114/h1-14,42-43,71-76,88-119H,15-16H2

InChIKey

BGNYNPMCOYJEDR-UHFFFAOYSA-N

Smiles

c1c(cc(c(c1O)O)O)C(=O)OCC2C3C4C(C(O2)OC(=O)c5cc(c(c(c5)O)O)O)OC(=O)c6cc(c(c(c6-c7c(cc(c(c7O)O)O)C(=O)O4)O)O)Oc8c(cc(c(c8O)O)O)C(=O)Oc9cc1c(c(c9O)O)-c2c(cc(c(c2O)O)O)C(=O)OC2C(COC1=O)OC(C1C2OC(=O)c2cc(c(c(c2-c2c(cc(c(c2O)O)O)C(=O)O1)O)O)Oc1c(cc(c(c1O)O)O)C(=O)O3)OC(=O)c1cc(c(c(c1)O)O)O