input word = C00040592

Metabolite InformationStructural formula
Name Tyrianthin 4
(-)-Tyrianthin 4
Formula C54H90O23
Mw 1106.58728918
CAS RN 930106-39-1
C_ID C00040592 ,
InChIKey LHLFKXPQOIJCPM-YXMGQOAGNA-N
InChICode InChI=1S/C54H90O23/c1-10-13-19-23-33-24-20-17-15-14-16-18-21-25-36(57)72-47-44(75-51-42(63)41(62)43(31(8)68-51)74-49(64)27(4)12-3)32(9)69-54(48(47)73-35(56)22-11-2)77-46-40(61)38(59)34(26-66-50(65)28(5)29(6)55)71-53(46)76-45-39(60)37(58)30(7)67-52(45)70-33/h12,28-34,37-48,51-55,58-63H,10-11,13-26H2,1-9H3/b27-12+/t28-,29+,30-,31-,32+,33+,34-,37-,38-,39+,40+,41-,42-,43-,44+,45-,46-,47-,48+,51+,52+,53+,54+/m1/s1
SMILES C/C=C(C)C(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](C)O[C@H]3O[C@H]4[C@H](O[C@H]5[C@H](OC(CCCCC)CCCCCCCCCC(=O)O[C@H]2C3OC(=O)CCC)O[C@H](C)[C@@H](O)[C@@H]5O)O[C@H](COC(=O)C(C)C(C)O)[C@@H](O)[C@@H]4O)O[C@@H]1C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeConvolvulaceaeIpomoea tyrianthina Ref.
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