input word = C00006299

Metabolite InformationStructural formula
Name Isoorientin 2''-O-(E)-caffeate
2''-trans-Caffeoylisoorientin
Formula C30H26O14
Mw 610.13225554
CAS RN 57186-26-2
C_ID C00006299 ,
InChIKey LNXLYKZTPRBUPL-MMCKLNNGNA-N
InChICode InChI=1S/C30H26O14/c31-11-22-26(39)28(41)30(44-23(38)6-2-12-1-4-14(32)16(34)7-12)29(43-22)25-19(37)10-21-24(27(25)40)18(36)9-20(42-21)13-3-5-15(33)17(35)8-13/h1-10,22,26,28-35,37,39-41H,11H2/b6-2+/t22-,26-,28+,29+,30-/m1/s1
SMILES c1(c(c(c2c(c1)oc(cc2=O)c1ccc(c(c1)O)O)O)[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)OC(=O)/C=C/c1cc(c(cc1)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeGentianaceaeGentiana burseri Ref.
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