input word = C00000495

Metabolite InformationStructural formula
Name Aestivalin
Formula C30H40O7
Mw 512.27740363
CAS RN 135010-81-0
C_ID C00000495 ,
InChIKey GBSPBHYJLFGEFU-ZACFDHQXNA-N
InChICode InChI=1S/C30H40O7/c1-8-14(2)26(33)37-25-22-24(23(32)16(4)18-9-10-21(31)29(18,25)7)36-27(34)30(22)13-17-12-19(28(5,6)35)20(30)11-15(17)3/h8-11,16-20,22-25,32,35H,12-13H2,1-7H3/b14-8-/t16-,17+,18-,19-,20-,22+,23+,24-,25-,29-,30-/m0/s1
SMILES C/C=C(/C)C(=O)O[C@H]1[C@H]2[C@H](OC(=O)[C@]23CC2CC(C(C)(C)O)C3C=C2C)[C@H](O)[C@@H](C)C2C=CC(=O)[C@]21C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeGaillardia aestivalis Ref.
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