input word = C00031213

Metabolite InformationStructural formula
Name Rotundioside K
(-)-Rotundioside K
Formula C48H78O22S
Mw 1038.47054491
CAS RN 925673-67-2
C_ID C00031213 ,
InChIKey GWWYPWDLEGGWHL-YGFMQGCJNA-N
InChICode InChI=1S/C48H78O22S/c1-43(2)14-15-48(22(16-43)21-8-9-27-45(5)12-11-29(70-71(61,62)63)44(3,4)26(45)10-13-46(27,6)47(21,7)17-28(48)50)42(60)69-41-38(59)35(56)32(53)25(68-41)20-65-40-37(58)34(55)31(52)24(67-40)19-64-39-36(57)33(54)30(51)23(18-49)66-39/h8-9,21-41,49-59H,10-20H2,1-7H3,(H,61,62,63)/t21-,22-,23+,24+,25+,26-,27+,28+,29-,30-,31-,32-,33-,34-,35-,36+,37+,38+,39+,40+,41-,45-,46+,47+,48+/m0/s1
SMILES C1[C@@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2([C@@H](C=C1)[C@H]1[C@@]([C@@H](C2)O)(CCC(C1)(C)C)C(=O)O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO)O)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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