input word = C00057682

Metabolite InformationStructural formula
Name Rubinic acid
Formula C30H46O4
Mw 470.33960996
CAS RN 94662-96-1
C_ID C00057682
InChIKey MFYBXHRQBFYAQZ-NVTJHPQGSA-N
InChICode InChI=1S/C30H46O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(24(30)18(17)2)8-9-20-27(5)12-11-22(31)26(3,4)21(27)16-23(32)29(20,28)7/h8,17-18,20-21,23-24,32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,23-,24+,27-,28-,29+,30+/m1/s1
SMILES O=C1CC[C@@]2(C)[C@](C[C@@H](O)[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)CC[C@]5(C(O)=O)[C@@]4([H])[C@@H](C)[C@H](C)CC5)([H])C1(C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeRosaceaeRubus fruticosus Ref.
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