input word = C00042840

Metabolite InformationStructural formula
Name Pescaprein II
(-)-Pescaprein II
Formula C62H108O24
Mw 1236.72305438
CAS RN 849042-42-8
C_ID C00042840 ,
InChIKey PNRJNPJRTTWEBB-JBYSWDNDNA-N
InChICode InChI=1S/C62H108O24/c1-10-12-14-15-16-17-20-23-28-32-41(64)81-56-55(86-58-47(70)44(67)42(65)34(5)74-58)52(83-59-48(71)46(69)50(36(7)76-59)82-57(73)33(3)4)38(9)78-62(56)84-51-37(8)77-60-49(72)53(51)80-40(63)31-27-24-21-18-19-22-26-30-39(29-25-13-11-2)79-61-54(85-60)45(68)43(66)35(6)75-61/h33-39,42-56,58-62,65-72H,10-32H2,1-9H3/t34-,35+,36-,37-,38-,39-,42-,43-,44+,45-,46-,47+,48+,49+,50-,51-,52-,53-,54+,55+,56+,58-,59-,60+,61-,62-/m0/s1
SMILES [C@@H]12[C@H](O[C@H](CCCCCCCCCC(=O)O[C@H]3[C@H]([C@@H](O1)O[C@H]([C@@H]3O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1OC(=O)CCCCCCCCCCC)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)OC(=O)C(C)C)O)O)C)C)O)CCCCC)O[C@@H]([C@@H]([C@@H]2O)O)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeConvolvulaceaeIpomoea pes-caprae Ref.
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OrganismIpomoea pes-caprae
ReferencePereda-Miranda,J.Nat.Prod.,68,(2005),226