input word = C00053965

Metabolite InformationStructural formula
Name Campesteryl caffeate
Formula C37H54O4
Mw 562.40221021
CAS RN 75873-74-4
C_ID C00053965
InChIKey ZXDDRZYEBDQKAY-SAVIRZQKSA-N
InChICode InChI=1S/C37H54O4/c1-23(2)24(3)7-8-25(4)30-13-14-31-29-12-11-27-22-28(17-19-36(27,5)32(29)18-20-37(30,31)6)41-35(40)16-10-26-9-15-33(38)34(39)21-26/h9-11,15-16,21,23-25,28-32,38-39H,7-8,12-14,17-20,22H2,1-6H3/b16-10+/t24-,25-,28+,29+,30-,31+,32+,36+,37-/m1/s1
SMILES CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)/C=C/c5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaePoaceaePhalaris canariensis Ref.
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