input word = C00039959

Metabolite InformationStructural formula
Name Pescaprein I
(-)-Pescaprein I
Formula C58H102O23
Mw 1166.68118957
CAS RN 849042-25-7
C_ID C00039959 ,
InChIKey NNQOYMNQPOXGDT-FQNLZSGJNA-N
InChICode InChI=1S/C58H102O23/c1-8-10-12-13-14-15-18-21-26-30-38(60)77-53-52(81-55-46(68)43(65)40(62)32(4)71-55)49(78-54-45(67)42(64)39(61)31(3)70-54)35(7)74-58(53)79-48-34(6)73-56-47(69)50(48)76-37(59)29-25-22-19-16-17-20-24-28-36(27-23-11-9-2)75-57-51(80-56)44(66)41(63)33(5)72-57/h31-36,39-58,61-69H,8-30H2,1-7H3/t31-,32-,33+,34-,35-,36-,39-,40-,41-,42+,43+,44-,45+,46+,47+,48-,49-,50+,51+,52+,53+,54-,55+,56-,57+,58-/m0/s1
SMILES CCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](C)O[C@H]3O[C@H]4[C@H](O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]2C3O)O[C@H](C)[C@H](O)[C@@H]4O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1OC1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeConvolvulaceaeIpomoea murucoides Ref.
PlantaeConvolvulaceaeIpomoea pes-caprae Ref.
--Ipomoae batatas Ref.
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OrganismIpomoea pes-caprae
ReferencePereda-Miranda,J.Nat.Prod.,68,(2005),226