input word = C00044995

Metabolite InformationStructural formula
Name Paeonianin A
Formula C75H54O47
Mw 1706.18353897
CAS RN 558460-56-3
C_ID C00044995 ,
InChIKey XHQYOOKVUXMDOV-UHFFFAOYNA-N
InChICode InChI=1S/C75H54O47/c76-23-1-15(2-24(77)45(23)89)66(104)114-14-36-61(117-67(105)16-3-25(78)46(90)26(79)4-16)64(119-68(106)17-5-27(80)47(91)28(81)6-17)65(75(115-36)122-69(107)18-7-29(82)48(92)30(83)8-18)121-73(111)22-12-34(87)52(96)56(100)40(22)43-42-44-41(57(101)59(103)58(42)102)39-21(11-33(86)51(95)55(39)99)72(110)120-63(62(43)118-74(44)112)60-35(88)13-113-70(108)19-9-31(84)49(93)53(97)37(19)38-20(71(109)116-60)10-32(85)50(94)54(38)98/h1-12,35-36,43,60-65,75-103H,13-14H2/t35-,36-,43+,60-,61-,62-,63-,64+,65-,75-/m1/s1
SMILES c1(c(cc2c(c1O)c1c3C(=O)O[C@@H]([C@H](OC2=O)[C@@H]2OC(=O)c4c(c(c(c(c4)O)O)O)c4c(C(=O)OC[C@H]2O)cc(c(c4O)O)O)[C@H](c3c(c(c1O)O)O)c1c(c(c(cc1C(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC(=O)c1cc(c(c(c1)O)O)O)COC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O)O)O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaePaeoniaceaePaeonia albiflora Ref.
PlantaePaeoniaceaePaeonia lactiflora Ref.
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