input word = C00053949

Metabolite InformationStructural formula
Name Capsicoside A2
Formula C33H54O8
Mw 578.3818687
CAS RN 35959-24-1
C_ID C00053949
InChIKey ZNEIIZNXGCIAAL-VZGGSASBSA-N
InChICode InChI=1S/C33H54O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h17-30,34-37H,5-16H2,1-4H3/t17-,18+,19+,20+,21-,22+,23+,24+,25-,26+,27+,28+,29-,30-,31+,32+,33-/m1/s1
SMILES C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeSolanaceaeCapsicum annuum Ref.
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OrganismCapsicum annuum
ReferenceAldrich Library of 13C and 1H FT NMR Spectra, 1992, 3, 564A (nmr)