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Substance Name: Hirtellin E
RN: 144886-16-8
InChIKey: GSGRIXBELKZTGO-SHIPKOKOSA-N

Molecular Formula

  • C68-H50-O44

Molecular Weight

  • 1571.099
 
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Names and Synonyms

Results Name

  • Hirtellin E

Synonym

  • Hirtellin E

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 5-(6-((1,3-bis-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranos-2-O-yl)carbonyl)-2,3,4-trihydroxyphenoxy)-2-(5-carboxy-2,3-dihydroxyphenoxy)-3,4-dihydroxybenzoic acid

Registry Numbers

CAS Registry Number

  • 144886-16-8

System Generated Number

  • 0144886168

Structure Descriptors

InChI

1S/C68H50O44/c69-13-35-47(88)55(107-59(93)15-1-23(70)39(80)24(71)2-15)57(67(104-35)111-61(95)17-5-27(74)41(82)28(75)6-17)109-65(99)21-11-32(79)45(86)50(91)52(21)103-34-12-22-53(51(92)46(34)87)102-33-8-18(7-29(76)42(33)83)62(96)112-68-58(110-66(22)100)56(108-60(94)16-3-25(72)40(81)26(73)4-16)54-36(105-68)14-101-63(97)19-9-30(77)43(84)48(89)37(19)38-20(64(98)106-54)10-31(78)44(85)49(38)90/h1-12,35-36,47,54-58,67-92H,13-14H2/t35-,36-,47-,54-,55+,56+,57-,58-,67+,68+/m1/s1

InChIKey

GSGRIXBELKZTGO-SHIPKOKOSA-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]([C@H](O[C@H]5OC(=O)c6cc(c(c(c6)O)O)O)CO)O)OC(=O)c7cc(c(c(c7)O)O)O)C(=O)O[C@@H]8[C@H]([C@H]9[C@@H](COC(=O)c1cc(c(c(c1-c1c(cc(c(c1O)O)O)C(=O)O9)O)O)O)O[C@H]8OC2=O)OC(=O)c1cc(c(c(c1)O)O)O