input word = C00031982

Metabolite InformationStructural formula
Name Lithospermic acid B
Salvianolic acid B
Formula C36H30O16
Mw 718.15338491
CAS RN 121521-90-2
C_ID C00031982 ,
InChIKey SNKFFCBZYFGCQN-WWDHVPIUNA-N
InChICode InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28-,31+,32-/m1/s1
SMILES c1cc(c2c(c1O)O[C@@H]([C@H]2C(=O)O[C@H](Cc1ccc(c(c1)O)O)C(=O)O)c1ccc(c(c1)O)O)/C=C/C(=O)O[C@@H](C(=O)O)Cc1cc(c(cc1)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeBoraginaceaeLithospermum erythrorhizon Ref.
PlantaeLabiataeSalvia bowleyana Ref.
PlantaeLabiataeSalvia cavaleriei Ref.
PlantaeLabiataeSalvia chinensis Ref.
PlantaeLabiataeSalvia flava Ref.
PlantaeLabiataeSalvia militorrhiza Ref.
PlantaeLabiataeSalvia miltiorhiza Ref.
PlantaeLabiataeSalvia miltiorrhiza Ref.
PlantaeLabiataeSalvia miltiorrihiza Ref.
PlantaeLabiataeSalvia prionitis Ref.
PlantaeLabiataeSalvia sonchifolia Ref.
PlantaeLabiataeSalvia yunnanensis Ref.
--Salviae miltiorrhizae Ref.
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