input word = C00054692

Metabolite InformationStructural formula
Name Cinnacassiol
Formula C39H54O20
Mw 842.32084417
CAS RN 1160707-55-0
C_ID C00054692
InChIKey MQBGJIQDVYJCON-UCUIAHEVSA-N
InChICode InChI=1S/C39H54O20/c1-19-25(42)28(45)31(48)35(55-19)52-15-24-27(44)30(47)33(37(58-24)56-22-12-6-5-10-21(22)11-7-13-40)59-32-29(46)26(43)23(16-53-38-34(49)39(50,17-41)18-54-38)57-36(32)51-14-20-8-3-2-4-9-20/h2-12,19,23-38,40-50H,13-18H2,1H3/b11-7+/t19-,23+,24+,25-,26+,27+,28+,29-,30-,31+,32+,33+,34-,35+,36+,37+,38+,39+/m0/s1
SMILES C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3ccccc3/C=C/CO)[C@H](O[C@H]3[C@H](OCc4ccccc4)O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeLauraceaeCinnamomum cassia Ref.
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