input word = C00028320

Metabolite InformationStructural formula
Name Halicylindroside A3
Formula C50H98N2O9
Mw 870.72723274
CAS RN 161842-88-2
C_ID C00028320 ,
InChIKey LOFJCFXVLJJTIS-UHFFFAOYNA-N
InChICode InChI=1S/C50H98N2O9/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-28-31-34-37-45(56)52-42(39-60-50-46(51-41(4)54)49(59)48(58)44(38-53)61-50)47(57)43(55)36-33-30-27-24-22-21-23-26-29-32-35-40(2)3/h40,42-44,46-50,53,55,57-59H,5-39H2,1-4H3,(H,51,54)(H,52,56)/t42-,43+,44+,46+,47-,48+,49+,50+/m0/s1
SMILES [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCC)[C@@H]([C@H](O)CCCCCCCCCCCCC(C)C)O
Start Substs in Alk. Biosynthesis (Prediction) L-Pro L-Lys L-Arg L-Ala
Organism
Kingdom Family Species Reference
AnimaliaHalichondriidaeHalichondria cylindrata Ref.
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