input word = C00045069

Metabolite InformationStructural formula
Name Secalonic acid A
Formula C32H30O14
Mw 638.16355567
CAS RN 35287-72-0
C_ID C00045069 ,
InChIKey DRYDKQOPVBDZMQ-ORHMDIIVNA-N
InChICode InChI=1S/C32H30O14/c1-11-9-15(33)21-25(37)19-17(45-31(21,27(11)39)29(41)43-3)7-5-13(23(19)35)14-6-8-18-20(24(14)36)26(38)22-16(34)10-12(2)28(40)32(22,46-18)30(42)44-4/h5-8,11-12,27-28,33-36,39-40H,9-10H2,1-4H3/t11-,12-,27+,28+,31+,32+/m1/s1
SMILES C1[C@H]([C@@H]([C@@]2(C(=C1O)C(=O)c1c(O2)ccc(c1O)c1c(O)c2C(=O)C3=C(O)C[C@H]([C@@H]([C@]3(Oc2cc1)C(=O)OC)O)C)C(=O)OC)O)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
FungiClavicipitaceaeClaviceps purpurea Ref.
PlantaePolygonaceaeRuprechtia tangarana Ref.
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OrganismRuprechtia tangarana
ReferencePettit,J.Nat.Prod.,66,(2003),1065