input word = C00042623

Metabolite InformationStructural formula
Name Ipomoeassin C
(-)-Ipomoeassin C
Formula C42H58O16
Mw 818.37248581
CAS RN 850894-53-0
C_ID C00042623 ,
InChIKey RTVXDHYKIASJTP-PBFLTVBZNA-N
InChICode InChI=1S/C42H58O16/c1-6-14-28-17-12-9-13-18-29(44)30(45)20-22-32(46)51-23-31-37(56-33(47)21-19-27-15-10-8-11-16-27)38(57-40(50)24(3)7-2)35(49)41(55-31)58-39-34(48)36(53-26(5)43)25(4)52-42(39)54-28/h7-8,10-11,15-16,19,21,25,28-29,31,34-39,41-42,44,48-49H,6,9,12-14,17-18,20,22-23H2,1-5H3/b21-19+,24-7+/t25-,28+,29+,31-,34+,35-,36+,37+,38-,39-,41+,42+/m1/s1
SMILES C1[C@@H](C(=O)CCC(=O)OC[C@H]2O[C@@H](O[C@H]3[C@H](O[C@H](CCCC1)CCC)O[C@@H]([C@@H]([C@@H]3O)OC(=O)C)C)[C@@H]([C@H]([C@H]2OC(=O)/C=C/c1ccccc1)OC(=O)/C(=C/C)/C)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeConvolvulaceaeIpomoea squamosa Ref.
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OrganismIpomoea squamosa
ReferenceCao,J.Nat.Prod.,68,(2005),487