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Substance Name: Sanguiin H 6
RN: 82978-00-5
InChIKey: NBUYFBLGWAUSQK-OWOJBTEDSA-N

Note

  • A cytotoxic dimeric ellagitannin from Sanguisorba officinalis.

Molecular Formula

  • C82-H54-O52

Molecular Weight

  • 1871.2766
 
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Names and Synonyms

Name of Substance

  • Sanguiin H 6

Synonym

  • Sanguiin H-6

Systematic Name

  • alpha-D-Glucopyranose, cyclic 4,6-(3-(5-(((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-dihydroxyphenoxy)-4,4',5,5',6,6'hexahydroxy(1,1'-biphenyl)-2,2,3-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 1-(3,4,5-trihydroxybenzoate), stereoisomer

Registry Numbers

CAS Registry Number

  • 82978-00-5

System Generated Number

  • 0082978005

Structure Descriptors

InChI

1S/C82H54O52/c83-14-36-67-64(109)70(132-80(121)23-12-31(90)53(98)59(104)43(23)41-21(78(119)130-67)10-29(88)51(96)57(41)102)82(129-36)134-74(115)17-4-32(91)65-34(6-17)127-66-35(126-65)13-24-44(61(66)106)39-19(8-27(86)49(94)55(39)100)76(117)124-15-37-68(131-79(120)22-11-30(89)52(97)58(103)42(22)40-20(77(118)128-37)9-28(87)50(95)56(40)101)81(123-2-1-122-75(24)116)133-73(114)16-3-25(84)47(92)33(5-16)125-69-46(72(112)113)45(60(105)62(107)63(69)108)38-18(71(110)111)7-26(85)48(93)54(38)99/h1-13,36-37,64,67-68,70,81-109H,14-15H2,(H,110,111)(H,112,113)/b2-1+

InChIKey

NBUYFBLGWAUSQK-OWOJBTEDSA-N

Smiles

c1c(cc2c(c1O)Oc3cc4c(c(c3O2)O)-c5c(cc(c(c5O)O)O)C(=O)OCC6C(C(O/C=C/OC4=O)OC(=O)c7cc(c(c(c7)Oc8c(c(c(c(c8O)O)O)c9c(cc(c(c9O)O)O)C(=O)O)C(=O)O)O)O)OC(=O)c1cc(c(c(c1-c1c(cc(c(c1O)O)O)C(=O)O6)O)O)O)C(=O)OC1C2C(C(C(O1)CO)OC(=O)c1cc(c(c(c1-c1c(cc(c(c1O)O)O)C(=O)O2)O)O)O)O