input word = C00064131

Metabolite InformationStructural formula
Name Carthorquinoside A
Formula C49H52O28
Mw 1088.26451108
CAS RN 2035089-08-6
C_ID C00064131
InChIKey MLQYTUAQCBKKRW-YNBYMSNDSA-N
InChICode InChI=1S/C49H52O28/c50-12-22-29(58)34(63)37(66)46(72-22)49(71)44(69)20(27(56)25(45(49)70)21(55)10-3-15-1-6-17(53)7-2-15)11-19-28(57)42(76-47-38(67)35(64)30(59)23(13-51)73-47)32(61)26-33(62)43(40(75-41(19)26)16-4-8-18(54)9-5-16)77-48-39(68)36(65)31(60)24(14-52)74-48/h1-10,22-24,29-31,34-39,46-48,50-54,56-61,63-69,71H,11-14H2/b10-3+/t22-,23-,24-,29-,30-,31-,34+,35+,36+,37-,38-,39-,46-,47+,48+,49+/m1/s1
SMILES O=C(C=Cc1ccc(O)cc1)C1=C(O)C(Cc2c(O)c(OC3OC(CO)C(O)C(O)C3O)c(O)c3c(=O)c(OC4OC(CO)C(O)C(O)C4O)c(-c4ccc(O)cc4)oc23)=C(O)C(O)(C2OC(CO)C(O)C(O)C2O)C1=O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeCarthamus tinctorius Ref.
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