input word = C00040425

Metabolite InformationStructural formula
Name Swinholide G
Formula C77H130O20
Mw 1374.91554659
CAS RN 139178-94-2
C_ID C00040425 ,
InChIKey IVRBMZIEOXIAAG-NJGQGJHPNA-N
InChICode InChI=1S/C77H130O20/c1-45-22-28-56(78)36-60-19-17-21-62(95-60)43-71(91-15)52(8)68(82)44-69(83)53(9)77(55(11)76(87)48(4)27-31-64-41-66(89-13)35-50(6)93-64)97-74(85)33-25-46(2)23-29-57(79)37-59-18-16-20-61(94-59)42-70(90-14)51(7)67(81)38-58(80)39-72(96-73(84)32-24-45)54(10)75(86)47(3)26-30-63-40-65(88-12)34-49(5)92-63/h16-19,22-25,32-33,47-72,75-83,86-87H,20-21,26-31,34-44H2,1-15H3/b32-24-,33-25-,45-22+,46-23+/t47-,48-,49-,50+,51+,52-,53-,54-,55+,56+,57+,58+,59-,60-,61+,62-,63-,64-,65+,66-,67-,68-,69+,70-,71-,72-,75-,76-,77-/m1/s1
SMILES C1(=O)/C=C\C(=C\C[C@@H](C[C@@H]2O[C@H](C[C@H]([C@H]([C@@H](C[C@@H](C[C@@H](OC(=O)/C=C\C(=C\C[C@@H](C[C@@H]3O[C@@H](C[C@H]([C@@H]([C@@H](C[C@@H]([C@H]([C@@H](O1)[C@@H](C)[C@H](O)[C@H](C)CC[C@@H]1C[C@@H](C[C@@H](O1)C)OC)C)O)O)C)OC)CC=C3)O)\C)[C@@H](C)[C@H](O)[C@H](C)CC[C@@H]1C[C@H](C[C@H](O1)C)OC)O)O)C)OC)CC=C2)O)\C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
--Theonella swinhoei Ref.
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OrganismTheonella swinhoei
ReferenceWegerski,J.Nat.Prod.,70,(2007),89