input word = C00034576

Metabolite InformationStructural formula
Name LBA 1
Formula C60H65O36
Mw 1361.32555348
CAS RN 934807-11-1
C_ID C00034576 ,
InChIKey SOZRHWHFXBRBBE-PHFICDIWNA-O
InChICode InChI=1S/C60H64O36/c61-17-35-44(73)48(77)53(82)58(93-35)90-31-5-1-21(9-27(31)63)4-8-41(70)86-19-37-46(75)50(79)54(83)59(95-37)91-32-6-2-22(10-28(32)64)3-7-40(69)85-18-36-45(74)49(78)52(81)57(94-36)88-24-13-26(62)25-15-34(56(89-33(25)14-24)23-11-29(65)43(72)30(66)12-23)92-60-55(84)51(80)47(76)38(96-60)20-87-42(71)16-39(67)68/h1-15,35-38,44-55,57-61,73-84H,16-20H2,(H6-,62,63,64,65,66,67,68,72)/p+1/b7-3+,8-4+/t35-,36-,37-,38-,44-,45-,46-,47-,48+,49+,50+,51+,52-,53-,54-,55-,57-,58-,59-,60-/m1/s1
SMILES O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O[C@@H]4O[C@H](COC(=O)/C=C/c5ccc(O[C@@H]6O[C@H](COC(=O)/C=C/c7ccc(O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)c(O)c7)[C@@H](O)[C@H](O)[C@H]6O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeGoodeniaceaeLeschenaultia R.Br. cv Ref.
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