input word = C00064545

Metabolite InformationStructural formula
Name Elburzensoside B1
Formula C45H76O22
Mw 968.48282411
CAS RN 823222-14-6
C_ID C00064545
InChIKey HBMQFRNQOSKNMC-JMFFVYRNSA-N
InChICode InChI=1S/C45H76O22/c1-17(16-61-39-35(56)32(53)30(51)25(13-46)63-39)5-8-45(60)18(2)29-23(67-45)10-21-19-9-28(50)44(59)12-24(22(49)11-43(44,4)20(19)6-7-42(21,29)3)62-40-37(58)34(55)38(27(15-48)65-40)66-41-36(57)33(54)31(52)26(14-47)64-41/h17-41,46-60H,5-16H2,1-4H3/t17-,18+,19-,20+,21+,22-,23+,24-,25-,26-,27-,28-,29+,30-,31-,32+,33+,34-,35-,36-,37-,38-,39-,40-,41+,42+,43-,44+,45-/m1/s1
SMILES CC(CCC1(O)OC2CC3C4CC(O)C5(O)CC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAlliaceaeAllium elburzense Ref.
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