input word = C00034051

Metabolite InformationStructural formula
Name Melasquanin A
Formula C82H54O51
Mw 1854.16319746
CAS RN 1110783-53-3
C_ID C00034051 ,
InChIKey KCXWJDNXPVQLQD-GCDHZLDVNA-N
InChICode InChI=1S/C82H54O51/c83-19-1-12(2-20(84)45(19)92)73(114)126-28-10-124-75(116)14-5-23(87)47(94)52(99)30(14)32-16(7-25(89)49(96)54(32)101)77(118)128-67(28)71-69-40(38-41(80(121)130-69)35(57(104)64(111)60(38)107)34-18(79(120)132-71)9-27(91)51(98)56(34)103)39-42-36(58(105)65(112)61(39)108)37-43-44(62(109)66(113)59(37)106)63(110)70(131-82(43)123)72(133-81(42)122)68-29(127-74(115)13-3-21(85)46(93)22(86)4-13)11-125-76(117)15-6-24(88)48(95)53(100)31(15)33-17(78(119)129-68)8-26(90)50(97)55(33)102/h1-9,28-29,40,63,67-72,83-113H,10-11H2/t28-,29-,40+,63-,67-,68-,69+,70+,71+,72+/m1/s1
SMILES [C@@H]1([C@H]2[C@H]([C@H]3[C@H](OC(=O)c4cc(c(c(c4)O)O)O)COC(=O)c4c(c5c(C(=O)O3)cc(c(c5O)O)O)c(c(c(c4)O)O)O)OC(=O)c3c(c4c(c1c(c(c4O)O)O)C(=O)O2)c(c(c(c3)O)O)O)c1c2c(c3c4c([C@H]([C@@H]([C@@H](OC2=O)[C@H]2[C@H](OC(=O)c5cc(c(c(c5)O)O)O)COC(=O)c5c(c6c(C(=O)O2)cc(c(c6O)O)O)c(c(c(c5)O)O)O)OC4=O)O)c(c(c3O)O)O)c(c(c1O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeMyrtaceaeMelaleuca squarrosa Donn ex Sm. Ref.
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OrganismMelaleuca squarrosa Donn ex Sm.
ReferenceYoshida,Phytochem.,69,(2008),3070