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Substance Name: Hirtellin B
RN: 135404-48-7
InChIKey: UOUAIWRZGXIRCC-QHNYOMBNSA-N

Molecular Formula

  • C82-H56-O52

Molecular Weight

  • 1873.2924
 
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Names and Synonyms

Results Name

  • Hirtellin B

Synonym

  • Hirtellin B

Systematic Name

  • 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), cyclic 1-2:2-1-ester with 2-(5-carboxy-2,3-dihydroxyphenoxy)-5-(6-((4,6-O-(((1S)-4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-diyl)dicarbonyl)-1,3-bis-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranos-2-O-yl)carbonyl)-2,3,4-trihydroxyphenoxy)-3,4-dihydroxybenzoic acid

Registry Numbers

CAS Registry Number

  • 135404-48-7

System Generated Number

  • 0135404487

Structure Descriptors

InChI

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

UOUAIWRZGXIRCC-QHNYOMBNSA-N

Smiles

c1c2cc(c(c1O)O)Oc3c(cc(c(c3O)O)Oc4c(cc(c(c4O)O)O)C(=O)O[C@@H]5[C@H]([C@H]6[C@@H](COC(=O)c7cc(c(c(c7-c8c(cc(c(c8O)O)O)C(=O)O6)O)O)O)O[C@H]5OC(=O)c9cc(c(c(c9)O)O)O)OC(=O)c1cc(c(c(c1)O)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