input word = C00050044

Metabolite InformationStructural formula
Name Cyclacoumin
Formula C52H84O23
Mw 1076.54033899
CAS RN 186648-68-0
C_ID C00050044 ,
InChIKey CGUJOULZMVZSJL-ONDWCMSHNA-N
InChICode InChI=1S/C52H84O23/c1-46(20-55)12-13-51-22-69-52(29(51)14-46)11-7-28-47(2)9-8-31(48(3,21-56)27(47)6-10-49(28,4)50(52,5)15-30(51)58)73-44-40(75-43-39(66)36(63)33(60)24(16-53)70-43)35(62)26(19-68-44)72-45-41(37(64)34(61)25(17-54)71-45)74-42-38(65)32(59)23(57)18-67-42/h20,23-45,53-54,56-66H,6-19,21-22H2,1-5H3/t23-,24-,25-,26+,27-,28-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47+,48+,49-,50+,51-,52+/m1/s1
SMILES C1[C@@H]2[C@]3(CC[C@]1(C)C=O)[C@@H](C[C@@]1([C@@]2(CC[C@H]2[C@]1(CC[C@@H]1[C@@]2(CC[C@@H]([C@]1(CO)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C)C)OC3)C)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeMyrsinaceaeCyclamen mirabile Ref.
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