input word = C00057122

Metabolite InformationStructural formula
Name PRE
Formula C44H44O24
Mw 956.22225234
CAS RN 160564-02-3
C_ID C00057122
InChIKey ITBPOPSLMGJTQH-OVWVQUKASA-N
InChICode InChI=1S/C44H44O24/c45-13-21-28(51)32(55)34(57)40(67-21)43(65)36(59)23(19(49)11-5-15-1-7-17(47)8-2-15)30(53)26(38(43)61)25(42(63)64)27-31(54)24(20(50)12-6-16-3-9-18(48)10-4-16)37(60)44(66,39(27)62)41-35(58)33(56)29(52)22(14-46)68-41/h1-12,21-22,25,28-29,32-35,40-41,45-48,51-53,55-58,60-62,65-66H,13-14H2,(H,63,64)/b11-5+,12-6+/t21-,22-,25?,28-,29-,32+,33+,34-,35-,40-,41-,43?,44?/m1/s1
SMILES O=C(/C=C/c1ccc(O)cc1)C1=C(O)C(C(C(=O)O)C2=C(O)C(O)([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)=C(C(=O)/C=C/c3ccc(O)cc3)C2=O)=C(O)C(O)([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1=O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeCarthamus tinctorius Ref.
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