input word = C00055123

Metabolite InformationStructural formula
Name Asiaticoside C
Formula C50H80O20
Mw 1000.524295
CAS RN 425664-06-8
C_ID C00055123
InChIKey HUHPZZGDDVIBQX-QLRYCWKXSA-N
InChICode InChI=1S/C50H80O20/c1-21-11-14-50(16-15-48(7)25(31(50)22(21)2)9-10-30-46(5)17-26(53)41(62)47(6,20-65-24(4)52)29(46)12-13-49(30,48)8)45(63)70-44-38(60)35(57)33(55)28(68-44)19-64-42-39(61)36(58)40(27(18-51)67-42)69-43-37(59)34(56)32(54)23(3)66-43/h9,21-23,26-44,51,53-62H,10-20H2,1-8H3/t21-,22+,23+,26-,27-,28-,29-,30-,31+,32+,33-,34-,35+,36-,37-,38-,39-,40-,41+,42-,43+,44+,46+,47+,48-,49-,50+/m1/s1
SMILES C[C@@H]1CC[C@]2(C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@H](O)[C@H]4O)O3)=O)CC[C@@]6(C)[C@]7(C)CC[C@@]8([H])[C@@](COC(C)=O)(C)[C@@H](O)[C@H](O)C[C@]8(C)[C@@]7([H])CC=C6[C@]2([H])[C@H]1C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAraliaceaeCentella asiatica Ref.
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