input word = C00042752

Metabolite InformationStructural formula
Name murucin 1
(-)-murucin 1
Formula C60H104O25
Mw 1224.68666888
CAS RN 864182-49-0
C_ID C00042752 ,
InChIKey TUDUJRAYAQOSHP-LDVGDNONNA-N
InChICode InChI=1S/C60H104O25/c1-8-10-12-13-14-15-18-21-25-29-39(63)80-53-47(71)51(83-60-55(46(70)49(33(4)74-60)77-36(7)62)84-56-45(69)43(67)42(66)38(31-61)79-56)34(5)75-58(53)82-50-35(6)76-59-54(48(50)72)81-40(64)30-26-22-19-16-17-20-24-28-37(27-23-11-9-2)78-57-52(85-59)44(68)41(65)32(3)73-57/h32-35,37-38,41-61,65-72H,8-31H2,1-7H3/t32-,33+,34+,35+,37+,38-,41-,42+,43+,44+,45-,46-,47-,48-,49+,50+,51+,52-,53-,54-,55-,56+,57+,58+,59+,60+/m1/s1
SMILES C1CCCCCCCC(=O)O[C@H]2[C@H](O[C@H]3[C@H](O[C@H](C1)CCCCC)O[C@@H]([C@H]([C@@H]3O)O)C)O[C@H]([C@@H]([C@H]2O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)OC(=O)C)C)O)OC(=O)CCCCCCCCCCC)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeConvolvulaceaeIpomoea murucoides Ref.
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OrganismIpomoea murucoides
ReferenceLeon,J.Nat.Prod.,68,(2005),1141