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Substance Name: Hirtellin C
RN: 144860-80-0
InChIKey: OTEFXTOHJNWBLY-QHNYOMBNSA-N

Molecular Formula

  • C82-H56-O52

Molecular Weight

  • 1873.2924
 
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Names and Synonyms

Results Name

  • Hirtellin C

Synonym

  • Hirtellin C

Systematic Name

  • beta-D-Glucopyranose, cyclic 4,6-((1S)-4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate)-2-(2-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxybenzoate) 1-(4-(6-carboxy-2,3,4-trihydroxyphenoxy)-3,5-dihydroxybenzoate) 3-(3,4,5-trihydroxybenzoate), cyclic 2-1:4-2-ester with beta-D-glucopyranose cyclic 4,6-((1S)-4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 3-(3,4,5-trihydroxybenzoate)

Registry Numbers

CAS Registry Number

  • 144860-80-0

System Generated Number

  • 0144860800

Structure Descriptors

InChI

1S/C82H56O52/c83-27-1-17(2-28(84)47(27)96)71(111)129-67-65-41(15-121-75(115)21-9-32(88)50(99)56(105)43(21)45-23(77(117)127-65)11-34(90)52(101)58(45)107)124-81-69(67)131-79(119)25-13-36(92)54(103)60(109)62(25)123-40-8-20(5-31(87)49(40)98)74(114)134-82-70(132-80(120)26-14-37(93)55(104)61(110)63(26)126-64-38(94)6-19(7-39(64)95)73(113)133-81)68(130-72(112)18-3-29(85)48(97)30(86)4-18)66-42(125-82)16-122-76(116)22-10-33(89)51(100)57(106)44(22)46-24(78(118)128-66)12-35(91)53(102)59(46)108/h1-14,41-42,65-70,81-110H,15-16H2/t41-,42-,65-,66-,67+,68+,69-,70-,81+,82+/m1/s1

InChIKey

OTEFXTOHJNWBLY-QHNYOMBNSA-N

Smiles

c1c2cc(c(c1O)Oc3c(cc(c(c3O)O)O)C(=O)O[C@@H]4[C@H]([C@H]5[C@@H](COC(=O)c6cc(c(c(c6-c7c(cc(c(c7O)O)O)C(=O)O5)O)O)O)O[C@H]4OC(=O)c8cc(c(c(c8)Oc9c(cc(c(c9O)O)O)C(=O)O[C@@H]1[C@H]([C@H]3[C@@H](COC(=O)c4cc(c(c(c4-c4c(cc(c(c4O)O)O)C(=O)O3)O)O)O)O[C@H]1OC2=O)OC(=O)c1cc(c(c(c1)O)O)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O)O