input word = C00030164

Metabolite InformationStructural formula
Name Echinocystic acid 3-O-sulfate
Formula C30H48O7S
Mw 552.31207462
CAS RN 99633-27-9
C_ID C00030164 ,
InChIKey PEYMPFXFOUIQGT-KREFJFLPNA-N
InChICode InChI=1S/C30H48O7S/c1-25(2)14-15-30(24(32)33)19(16-25)18-8-9-21-27(5)12-11-23(37-38(34,35)36)26(3,4)20(27)10-13-28(21,6)29(18,7)17-22(30)31/h8,19-23,31H,9-17H2,1-7H3,(H,32,33)(H,34,35,36)/t19-,20-,21+,22+,23-,27-,28+,29+,30+/m0/s1
SMILES C1[C@@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@@]([C@@H](C2)O)(CCC(C1)(C)C)C(=O)O)C)C)C)(C)C)OS(=O)(=O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeApiaceaeBupleurum rotundifolium Ref.
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