input word = C00033163

Metabolite InformationStructural formula
Name Marstomentoside A
(+)-Marstomentoside A
Formula C71H103NO24
Mw 1353.68700323
CAS RN 238398-33-9
C_ID C00033163 ,
InChIKey YIRVWNYIBBDILO-XNHCVYGJNA-N
InChICode InChI=1S/C71H103NO24/c1-37-58(74)64(84-13)59(75)66(89-37)96-63-41(5)88-57(34-50(63)83-12)95-62-40(4)87-56(33-49(62)82-11)94-61-39(3)86-55(32-48(61)81-10)93-60-38(2)85-54(31-47(60)80-9)91-46-24-25-67(7)45(30-46)23-26-70(78)51(67)35-52(92-53(73)22-21-43-18-15-14-16-19-43)68(8)69(77,27-28-71(68,70)79)42(6)90-65(76)44-20-17-29-72-36-44/h14-23,29,36-42,46-52,54-64,66,74-75,77-79H,24-28,30-35H2,1-13H3/b22-21+/t37-,38-,39-,40-,41-,42+,46+,47+,48+,49-,50-,51-,52-,54+,55+,56+,57+,58-,59-,60-,61-,62-,63-,64+,66+,67+,68-,69-,70+,71-/m1/s1
SMILES C1[C@@H](CC2=CC[C@@]3([C@@H]([C@]2(C1)C)C[C@H]([C@]1([C@@]3(CC[C@@]1(O)[C@@H](OC(=O)c1cnccc1)C)O)C)OC(=O)/C=C/c1ccccc1)O)O[C@@H]1O[C@@H]([C@H]([C@H](C1)OC)O[C@H]1C[C@@H]([C@@H]([C@H](O1)C)O[C@@H]1O[C@@H]([C@H]([C@@H](C1)OC)O[C@H]1C[C@H]([C@@H]([C@H](O1)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)OC)O)C)OC)C)OC)C
Start Substs in Alk. Biosynthesis (Prediction) L-Asp L-His
Organism
Kingdom Family Species Reference
PlantaeApocynaceaeMarsdenia tomentosa Ref.
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