input word = C00056630

Metabolite InformationStructural formula
Name 6''-O-(3-Hydroxy-3-methylglutaroyl)orientin
Formula C27H28O15
Mw 592.14282023
CAS RN 1206785-65-0
C_ID C00056630
InChIKey BWELTCCPHZTPMI-YRNYRATLSA-N
InChICode InChI=1S/C27H28O15/c1-27(39,7-18(33)34)8-19(35)40-9-17-22(36)23(37)24(38)26(42-17)21-14(31)5-13(30)20-15(32)6-16(41-25(20)21)10-2-3-11(28)12(29)4-10/h2-6,17,22-24,26,28-31,36-39H,7-9H2,1H3,(H,33,34)/t17-,22-,23+,24-,26+,27?/m1/s1
SMILES CC(O)(CC(=O)O)CC(=O)OC[C@H]1O[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc23)[C@H](O)[C@@H](O)[C@@H]1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaePoaceaeEleusine coracana Ref.
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