input word = C00056997

Metabolite InformationStructural formula
Name Monardin B
Formula C28H38O17
Mw 646.21089979
CAS RN 1262796-92-8
C_ID C00056997
InChIKey IKYFJEUICLQXDZ-VXKCKFGNSA-N
InChICode InChI=1S/C28H38O17/c1-11(2)13-5-4-12(3)14(6-13)42-28-26(24(38)22(36)16(44-28)10-41-20(34)8-18(31)32)45-27-25(39)23(37)21(35)15(43-27)9-40-19(33)7-17(29)30/h4-6,11,15-16,21-28,35-39H,7-10H2,1-3H3,(H,29,30)(H,31,32)/t15-,16-,21-,22-,23+,24+,25-,26-,27+,28-/m1/s1
SMILES Cc1ccc(C(C)C)cc1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeLabiataeMonarda punctata Ref.
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