input word = C00050119

Metabolite InformationStructural formula
Name Halishigamide D
Formula C44H64N4O14
Mw 872.44190278
CAS RN 185847-14-7
C_ID C00050119 ,
InChIKey ZXRAPGWKFNGPQU-JKQLDQSBNA-N
InChICode InChI=1S/C44H64N4O14/c1-27(14-10-11-18-39-46-33(25-60-39)44(55)59-9)38(23-37(57-7)28(2)19-20-35(52)29(3)36(56-6)17-13-21-48(5)26-49)62-40(53)22-31(50)15-12-16-34(51)30(4)41(58-8)32-24-61-43(47-32)42(45)54/h11-13,16,18,21,24-31,36-38,41,50H,10,14-15,17,19-20,22-23H2,1-9H3,(H2,45,54)/b16-12+,18-11+,21-13+/t27-,28-,29+,30-,31-,36+,37-,38-,41+/m0/s1
SMILES COC(=O)c1coc(/C=C/CCC(C)C(CC(OC)C(C)CCC(=O)C(C)C(C/C=C/N(C)C=O)OC)OC(=O)CC(O)C/C=C/C(=O)C(C)C(OC)c2coc(C(N)=O)n2)n1
Start Substs in Alk. Biosynthesis (Prediction) L-Tyr Secologanin
Organism
Kingdom Family Species Reference
AnimaliaHalichondriidaeHalichondria sp. Ref.
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OrganismHalichondria sp.
ReferenceKobayashi,J.Nat.Prod.,60,(1997),150