input word = C00006777

Metabolite InformationStructural formula
Name Monardaein
Formula C42H41O23
Mw 913.20386262
CAS RN 144606-89-3
C_ID C00006777 ,
InChIKey HOQNHEQPPFYHLF-YCKVDOBINA-O
InChICode InChI=1S/C42H40O23/c43-20-6-1-18(2-7-20)3-10-31(50)58-16-27-34(53)35(54)37(56)41(63-27)62-26-13-23-24(60-39(26)19-4-8-21(44)9-5-19)11-22(45)12-25(23)61-42-38(57)36(55)40(65-33(52)15-30(48)49)28(64-42)17-59-32(51)14-29(46)47/h1-13,27-28,34-38,40-42,53-57H,14-17H2,(H4-,43,44,45,46,47,48,49,50)/p+1/t27-,28-,34-,35+,36-,37-,38-,40-,41-,42-/m1/s1
SMILES c1(cc(c2c(c1)[o+]c(c(c2)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)/C=C/c1ccc(cc1)O)O)O)O)c1ccc(cc1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)CC(=O)O)OC(=O)CC(=O)O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeHyacinthaceaeHyacinthus orientalis Ref.
PlantaeLabiataeAgastache aurantiaca Ref.
PlantaeLabiataeMonarda didyma Ref.
PlantaeLabiataeSalvia coccinea Ref.
PlantaeLabiataeSalvia splendens Ref.
PlantaeLabiataeSalvia spp. Ref.
PlantaePolemoniaceaeGilia coronopifolia Ref.
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OrganismSalvia splendens
ReferenceHarborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter32