input word = C00045749

Metabolite InformationStructural formula
Name Certonardoside H
Formula C39H68O13
Mw 744.46599226
CAS RN 476437-86-2
C_ID C00045749 ,
InChIKey NYZYTLFOAUNRRR-BUUHZGAONA-N
InChICode InChI=1S/C39H68O13/c1-18(2)26(50-37-35(32(45)27(16-40)51-37)52-36-34(48-7)33(46)28(47-6)17-49-36)9-8-19(3)22-15-25(43)29-20-14-24(42)30-31(44)23(41)11-13-38(30,4)21(20)10-12-39(22,29)5/h18-37,40-46H,8-17H2,1-7H3/t19-,20-,21+,22-,23+,24+,25-,26+,27-,28-,29-,30+,31+,32-,33+,34-,35-,36+,37+,38-,39-/m1/s1
SMILES C1[C@@H]([C@@H]([C@H]2[C@](C1)([C@@H]1[C@@H](C[C@@H]2O)[C@H]2[C@](CC1)([C@H](C[C@H]2O)[C@@H](CC[C@H](O[C@@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)OC)O)OC)C(C)C)C)C)C)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
--Certonardoa semiregularis Ref.
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