input word = C00053695

Metabolite InformationStructural formula
Name Pneumonanthoside
Formula C24H38O11
Mw 502.24141206
CAS RN 110064-61-4
C_ID C00053695
InChIKey FFYPJOJFUJFYAT-CFURNJPISA-N
InChICode InChI=1S/C24H38O11/c1-11-7-13(25)8-24(3,4)14(11)6-5-12(2)34-23-21(31)19(29)18(28)16(35-23)10-33-22-20(30)17(27)15(26)9-32-22/h5-7,12,14-23,26-31H,8-10H2,1-4H3/b6-5+/t12?,14?,15-,16+,17-,18+,19-,20+,21+,22-,23+/m0/s1
SMILES O[C@@H]1[C@H](O)[C@@H](O)[C@H](OC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](OC(C)/C=C/C3C(C)=CC(CC3(C)C)=O)O2)OC1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeGentianaceaeGentiana straminea Ref.
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OrganismGentiana straminea
ReferencePan, Z. et al., Molecules, 24, (2019), 4478.