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Substance Name: Oenothein A
RN: 137422-98-1
InChIKey: BJKKYEKHHYWTQZ-UHFFFAOYSA-N

Note

  • From leaves of Oenothera biennis.

Molecular Formula

  • C102-H72-O66

Molecular Weight

  • 2353.62
 
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Names and Synonyms

Name of Substance

  • Oenothein A

Systematic Name

  • D-Glucose, cyclic 4-2:6-2'-(4-(6-carboxy-2,3,4-trihydroxyphenoxy)-4'-(6-((4,6-O-((4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-diyl)dicarbonyl)-3-O-(3,4,5-trihydroxybenzoyl)-D-glucos-2-O-yl)carbonyl)-2,3,4-trihydroxyphenoxy)-5,5',6,6'-tetrahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 3-(3,4,5-trihydroxybenzoate), cyclic diester with D-glucose cyclic 4-2':6-2-(4-(6-carboxy-2,3,4-trihydroxyphenoxy)-4',5,5',6,6'-pentahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 3-(3,4,5-trihydroxybenzoate), stereoisomer

Registry Numbers

CAS Registry Number

  • 137422-98-1

System Generated Number

  • 0137422981

Structure Descriptors

InChI

1S/C102H72O66/c103-16-52(88(166-91(142)22-1-34(106)61(121)35(107)2-22)85-46(118)19-154-94(145)25-7-40(112)64(124)73(133)55(25)56-26(97(148)163-85)8-41(113)65(125)74(56)134)160-100(151)32-11-44(116)68(128)80(140)83(32)158-50-14-29-59(77(137)71(50)131)60-30-15-51(72(132)78(60)138)159-84-33(12-45(117)69(129)81(84)141)102(153)161-53(17-104)89(167-92(143)23-3-36(108)62(122)37(109)4-23)86-47(119)20-155-95(146)28-13-49(70(130)76(136)58(28)57-27(98(149)164-86)9-42(114)66(126)75(57)135)157-82-31(10-43(115)67(127)79(82)139)101(152)162-54(18-105)90(87(165-99(30)150)48(120)21-156-96(29)147)168-93(144)24-5-38(110)63(123)39(111)6-24/h1-18,46-48,52-54,85-90,106-141H,19-21H2

InChIKey

BJKKYEKHHYWTQZ-UHFFFAOYSA-N

Smiles

c12c(Oc3c(c(c4c5c(C(OC[C@@H]([C@@H](OC(c4c3)=O)[C@@H]([C@@H](OC(c3cc(O)c(c(c3Oc3cc4C(OC[C@@H]([C@@H](OC(c6c(c4c(c3O)O)c(O)c(c(c6)O)O)=O)[C@@H]([C@@H](OC1=O)C=O)OC(c1cc(O)c(c(c1)O)O)=O)O)=O)O)O)=O)C=O)OC(c1cc(O)c(c(c1)O)O)=O)O)=O)cc(c(c5O)O)Oc1c(C(O[C@@H]([C@@H]([C@@H]3OC(c4c(c5c(c(O)c(cc5C(OC[C@@H]3O)=O)O)O)c(O)c(c(c4)O)O)=O)OC(c3cc(O)c(c(c3)O)O)=O)C=O)=O)cc(c(c1O)O)O)O)O)c(O)c(c(c2)O)O