input word = C00055215

Metabolite InformationStructural formula
Name Azaspiracid 12
Formula C48H73NO13
Mw 871.50819143
CAS RN 629656-65-1
C_ID C00055215
InChIKey RZWIHONUPBZLAC-DCNSMOOBSA-N
InChICode InChI=1S/C48H73NO13/c1-25-16-33(11-9-10-12-39(50)51)56-44(20-25)13-14-47(62-44)30(6)18-34-35(59-47)19-37(55-34)43(53)48(54)32(8)40(52)31(7)41(61-48)28(4)22-45-21-26(2)17-36(57-45)42-38(58-45)23-46(60-42)29(5)15-27(3)24-49-46/h9,11,20,26-27,29-38,40-43,49,52-54H,4,10,12-19,21-24H2,1-3,5-8H3,(H,50,51)/b11-9+/t26-,27+,29-,30+,31+,32-,33-,34+,35+,36+,37-,38+,40-,41-,42+,43+,44-,45-,46-,47-,48-/m1/s1
SMILES C=C(C[C@]12C[C@H](C)C[C@H](O1)[C@@H]1O[C@@]3(C[C@@H]1O2)NC[C@@H](C)C[C@H]3C)[C@H]1O[C@@](O)([C@@H](O)[C@H]2C[C@@H]3O[C@@]4(CC[C@]5(C=C(C)C[C@@H](/C=C/CCC(=O)O)O5)O4)[C@@H](C)C[C@@H]3O2)[C@H](C)[C@H](O)[C@@H]1C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
--Mytilus edulis Ref.
zoom in