input word = C00006713

Metabolite InformationStructural formula
Name Delphinidin 3-robinobioside-5-glucoside
Formula C33H41O21
Mw 773.21403338
CAS RN 107596-92-9
C_ID C00006713 ,
InChIKey BMDKCVRDDZIEMR-BBADLROJNA-O
InChICode InChI=1S/C33H40O21/c1-9-20(38)24(42)27(45)31(49-9)48-8-19-23(41)26(44)29(47)33(54-19)52-17-6-12-15(50-30(17)10-2-13(36)21(39)14(37)3-10)4-11(35)5-16(12)51-32-28(46)25(43)22(40)18(7-34)53-32/h2-6,9,18-20,22-29,31-34,38,40-47H,7-8H2,1H3,(H3-,35,36,37,39)/p+1/t9-,18-,19+,20+,22-,23+,24+,25+,26-,27-,28-,29+,31-,32-,33-/m1/s1
SMILES CC1O[C@@H](OCC2O[C@@H](Oc3cc4c(O[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5O)cc(O)cc4[o+]c3-c3cc(O)c(O)c(O)c3)C(O)C(O)[C@H]2O)C(O)[C@@H](O)[C@H]1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeGentianaceaeEustoma grandiflorum Ref.
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