input word = C00035330

Metabolite InformationStructural formula
Name Isorugosin D
Formula C82H58O52
Mw 1874.18941221
CAS RN 95457-27-5
C_ID C00035330 ,
InChIKey QFXITXVOJCXDCJ-UHFFFAOYNA-N
InChICode InChI=1S/C82H58O52/c83-28-1-18(2-29(84)49(28)97)71(112)129-67-66-43(125-81(133-75(116)22-9-36(91)53(101)37(92)10-22)69(67)131-73(114)20-5-32(87)51(99)33(88)6-20)16-122-77(118)24-12-39(94)55(103)60(108)46(24)48-26(79(120)128-66)15-42(58(106)62(48)110)124-64-27(14-41(96)57(105)63(64)111)80(121)134-82-70(132-74(115)21-7-34(89)52(100)35(90)8-21)68(130-72(113)19-3-30(85)50(98)31(86)4-19)65-44(126-82)17-123-76(117)23-11-38(93)54(102)59(107)45(23)47-25(78(119)127-65)13-40(95)56(104)61(47)109/h1-15,43-44,65-70,81-111H,16-17H2/t43-,44-,65+,66+,67-,68+,69-,70+,81-,82+/m0/s1
SMILES Oc1cc(cc(c1O)O)C(=O)O[C@@H]1O[C@@H]2[C@H]([C@@H]([C@@H]1OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1c(c3c(C(=O)OC2)cc(c(c3O)O)O)c(c(c(c1)Oc1c(O)c(c(cc1C(=O)O[C@H]1O[C@@H]2[C@H]([C@H]([C@H]1OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1c(c3c(C(=O)OC2)cc(c(c3O)O)O)c(c(c(c1)O)O)O)O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeHamamelidaceaeLiquidambar formosana Ref.
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