input word = C00054915

Metabolite InformationStructural formula
Name Balanitin 7
Formula C50H80O21
Mw 1016.51920962
CAS RN 139307-03-2
C_ID C00054915
InChIKey DYAJQSYEQXVRFW-HPDGWUOHSA-N
InChICode InChI=1S/C50H80O21/c1-20-8-13-50(63-18-20)21(2)32-29(71-50)15-27-25-7-6-23-14-24(9-11-48(23,4)26(25)10-12-49(27,32)5)65-47-43(70-45-38(59)36(57)33(54)22(3)64-45)39(60)41(31(17-52)67-47)68-46-40(61)42(35(56)30(16-51)66-46)69-44-37(58)34(55)28(53)19-62-44/h6,20-22,24-47,51-61H,7-19H2,1-5H3/t20-,21+,22+,24+,25-,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38-,39+,40-,41-,42+,43-,44+,45+,46+,47-,48+,49+,50-/m1/s1
SMILES C[C@@]1([C@@]2([H])C[C@@]3([H])[C@]1([H])[C@@H]([C@@]4(O3)OC[C@@H](CC4)C)C)CC[C@@]5([H])[C@@]2([H])CC=C([C@@]5(CC6)C)C[C@H]6O[C@H](O[C@@H]7CO)[C@H](O[C@H]8[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O8)[C@@H](O)[C@@H]7O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O[C@H]%10[C@H](O)[C@@H](O)[C@H](O)CO%10)[C@H]9O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeZygophyllaceaeBalanites aegyptiaca Ref.
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