input word = C00049084

Metabolite InformationStructural formula
Name 3beta,23,28-Trihydroxy-12-oleanene 23-caffeate
Formula C39H56O6
Mw 620.40768952
CAS RN 226406-72-0
C_ID C00049084 ,
InChIKey DYOQDMIWQJGRQY-LYGOVQIFNA-N
InChICode InChI=1S/C39H56O6/c1-34(2)17-19-39(23-40)20-18-37(5)26(27(39)22-34)9-11-31-35(3)15-14-32(43)36(4,30(35)13-16-38(31,37)6)24-45-33(44)12-8-25-7-10-28(41)29(42)21-25/h7-10,12,21,27,30-32,40-43H,11,13-20,22-24H2,1-6H3/b12-8+/t27-,30+,31+,32-,35-,36-,37+,38+,39+/m0/s1
SMILES C1[C@]2([C@H]([C@]([C@H](C1)O)(C)COC(=O)/C=C/c1ccc(c(c1)O)O)CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2CC(CC1)(C)C)CO)C)C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeMalvaceaeHibiscus syriacus Ref.
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