input word = C00039968

Metabolite InformationStructural formula
Name Pescaprein XVII
(-)-Pescaprein XVII
Formula C72H116O25
Mw 1380.78056926
CAS RN 1100362-86-4
C_ID C00039968 ,
InChIKey CSINLULLXMOZES-JUOFUAHGNA-N
InChICode InChI=1S/C72H116O25/c1-10-13-15-16-17-18-21-24-32-38-50(74)92-66-65(97-68-56(80)54(78)52(76)42(5)84-68)61(95-71-64(91-51(75)40-39-47-33-28-26-29-34-47)57(81)59(44(7)87-71)93-67(83)41(4)12-3)46(9)88-72(66)94-60-45(8)86-69-58(82)62(60)90-49(73)37-31-25-22-19-20-23-30-36-48(35-27-14-11-2)89-70-63(96-69)55(79)53(77)43(6)85-70/h26,28-29,33-34,39-46,48,52-66,68-72,76-82H,10-25,27,30-32,35-38H2,1-9H3/b40-39+/t41-,42-,43+,44-,45-,46-,48-,52-,53-,54+,55-,56+,57+,58-,59-,60-,61-,62-,63+,64+,65+,66+,68-,69-,70-,71-,72-/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@H](CC)C)O)OC(=O)/C=C/c1ccccc1)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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