input word = C00039961

Metabolite InformationStructural formula
Name Pescaprein X
(-)-Pescaprein X
Formula C70H112O25
Mw 1352.74926913
CAS RN 1100362-75-1
C_ID C00039961 ,
InChIKey VCBSNBJPLWMYQG-MJFUJOALNA-N
InChICode InChI=1S/C70H112O25/c1-10-13-15-16-18-22-30-36-48(72)90-64-63(95-66-54(78)52(76)50(74)40(5)82-66)59(92-67-55(79)60(57(42(7)84-67)91-65(81)39(4)12-3)89-49(73)38-37-45-31-26-24-27-32-45)44(9)86-70(64)93-58-43(8)85-68-56(80)61(58)88-47(71)35-29-23-20-17-19-21-28-34-46(33-25-14-11-2)87-69-62(94-68)53(77)51(75)41(6)83-69/h24,26-27,31-32,37-44,46,50-64,66-70,74-80H,10-23,25,28-30,33-36H2,1-9H3/b38-37+/t39-,40-,41+,42-,43-,44-,46-,50-,51-,52+,53-,54+,55+,56+,57-,58-,59-,60-,61-,62+,63+,64+,66-,67-,68-,69-,70-/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)CCCCCCCCC)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@H](CC)C)OC(=O)/C=C/c1ccccc1)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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