input word = C00030043

Metabolite InformationStructural formula
Name Curassavioside E2
(-)-Curassavioside E2
Formula C53H78O19
Mw 1018.51373031
CAS RN 1035606-11-1
C_ID C00030043 ,
InChIKey VQDMUGJUTMAICC-YVQYCHIINA-N
InChICode InChI=1S/C53H78O19/c1-26-44(58)37(63-8)24-43(64-26)72-47-29(4)67-42(23-36(47)57)71-46-28(3)66-41(22-35(46)56)70-45-27(2)65-40(21-34(45)55)68-33-15-16-49(6)32(20-33)14-17-52(61)38(49)25-39(69-48(59)31-12-10-9-11-13-31)50(7)51(60,30(5)54)18-19-53(50,52)62/h9-14,26-29,33-47,55-58,60-62H,15-25H2,1-8H3/t26-,27-,28-,29-,33+,34+,35-,36-,37-,38-,39-,40+,41+,42+,43+,44-,45-,46-,47-,49+,50-,51-,52+,53-/m1/s1
SMILES C1[C@@H](CC2=CC[C@@]3([C@@H]([C@]2(C1)C)C[C@H]([C@]1([C@@]3(CC[C@@]1(O)C(=O)C)O)C)OC(=O)c1ccccc1)O)O[C@@H]1O[C@@H]([C@H]([C@H](C1)O)O[C@H]1C[C@H]([C@@H]([C@H](O1)C)O[C@@H]1O[C@@H]([C@H]([C@@H](C1)O)O[C@H]1C[C@H]([C@@H]([C@H](O1)C)O)OC)C)O)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeApocynaceaeAsclepias curassavica Ref.
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OrganismAsclepias curassavica
ReferenceWarashina,Chem.Pharm.Bull.,56,(2008),315