input word = C00057451

Metabolite InformationStructural formula
Name Officinalisnin II
Formula C50H84O23
Mw 1052.54033899
CAS RN 57944-19-1
C_ID C00057451
InChIKey TUDCHFPLNJLAIG-MFPWYVORSA-N
InChICode InChI=1S/C50H84O23/c1-20(18-65-44-39(61)36(58)34(56)29(15-51)68-44)7-12-50(64)21(2)32-28(73-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)67-47-43(72-46-40(62)37(59)35(57)30(16-52)69-46)41(63)42(31(17-53)70-47)71-45-38(60)33(55)27(54)19-66-45/h20-47,51-64H,5-19H2,1-4H3/t20-,21-,22+,23-,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+/m0/s1
SMILES C[C@H](CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO)CC[C@]2(O)[C@H]([C@@]3([H])[C@](O2)([H])C[C@@]4([H])[C@]([C@]5([H])CC[C@@]43C)([H])CC[C@]6([H])C[C@@H](O[C@H]7[C@H](O[C@H]8[C@H](O)[C@@H](O)[C@H](O)[C@H](O8)CO)C(O)[C@H](O[C@H]9[C@H](O)[C@@H](O)[C@H](O)CO9)[C@H](O7)CO)CC[C@@]65C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsparagaceaeAsparagus officinalis Ref.
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