input word = C00028321

Metabolite InformationStructural formula
Name Halicylindroside A4
Formula C51H100N2O9
Mw 884.74288281
CAS RN 161842-89-3
C_ID C00028321 ,
InChIKey SHMPNUYBXPERCP-UHFFFAOYNA-N
InChICode InChI=1S/C51H100N2O9/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-29-32-35-38-46(57)53-43(40-61-51-47(52-42(4)55)50(60)49(59)45(39-54)62-51)48(58)44(56)37-34-31-28-25-23-22-24-27-30-33-36-41(2)3/h41,43-45,47-51,54,56,58-60H,5-40H2,1-4H3,(H,52,55)(H,53,57)/t43-,44+,45+,47-,48+,49+,50+,51-/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)CCCCCCCCCCCCCCCCCCCCCCC)[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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