| Name |
Simonic acid B |
| Formula |
C46H82O23 |
| Mw |
1002.52468893 |
| CAS RN |
151380-53-9 |
| C_ID |
C00041866
, 
|
| InChIKey |
YEDUSUPYCXZPQV-UHFFFAOYNA-N |
| InChICode |
InChI=1S/C46H82O23/c1-7-8-14-17-25(18-15-12-10-9-11-13-16-19-26(47)48)65-46-41(32(54)29(51)22(4)62-46)69-44-36(58)33(55)38(23(5)63-44)66-45-37(59)40(68-43-35(57)31(53)28(50)21(3)61-43)39(24(6)64-45)67-42-34(56)30(52)27(49)20(2)60-42/h20-25,27-46,49-59H,7-19H2,1-6H3,(H,47,48)/t20-,21+,22-,23+,24+,25+,27+,28-,29-,30-,31+,32+,33+,34+,35-,36-,37+,38-,39-,40+,41+,42+,43+,44-,45-,46-/m1/s1 |
| SMILES |
CCCCCC(CCCCCCCCCC(=O)O)OC1OC(C)C(O)C(O)C1OC1OC(C)C(OC2OC(C)C(OC3OC(C)C(O)C(O)C3O)C(OC3OC(C)C(O)C(O)C3O)C2O)C(O)C1O |
| Start Substs in Alk. Biosynthesis (Prediction) |
|
| Organism |
| Kingdom |
Family |
Species |
Reference |
| Plantae | Convolvulaceae | Ipomoea batatas  | Ref. |
| Plantae | Convolvulaceae | Ipomoea murucoides | Ref. |
|
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