input word = C00039960

Metabolite InformationStructural formula
Name Pescaprein III
(-)-Pescaprein III
Formula C63H110O24
Mw 1250.73870444
CAS RN 849042-49-5
C_ID C00039960 ,
InChIKey CTJYMDAYXVSMCU-GWRNNVEJNA-N
InChICode InChI=1S/C63H110O24/c1-10-13-15-16-17-18-21-24-29-33-42(65)82-57-56(87-59-48(71)45(68)43(66)35(5)75-59)53(84-60-49(72)47(70)51(37(7)77-60)83-58(74)34(4)12-3)39(9)79-63(57)85-52-38(8)78-61-50(73)54(52)81-41(64)32-28-25-22-19-20-23-27-31-40(30-26-14-11-2)80-62-55(86-61)46(69)44(67)36(6)76-62/h34-40,43-57,59-63,66-73H,10-33H2,1-9H3/t34-,35-,36+,37-,38-,39-,40-,43-,44-,45+,46-,47-,48+,49+,50-,51-,52-,53-,54-,55+,56+,57+,59-,60-,61-,62-,63-/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](OC(=O)[C@@H](C)CC)[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.
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