input word = C00042892

Metabolite InformationStructural formula
Name Pursaethoside A
(-)-Pursaethoside A
Formula C59H95NO25
Mw 1217.6193176
CAS RN 865364-23-4
C_ID C00042892 ,
InChIKey SKZWDYLXPSPTSN-RQAYUDGPNA-N
InChICode InChI=1S/C59H95NO25/c1-26(63)60-36-44(83-49-43(72)38(67)30(65)22-77-49)40(69)32(23-78-48-42(71)37(66)29(64)21-76-48)81-47(36)82-35-12-13-55(6)33(54(35,4)5)11-14-57(8)34(55)10-9-27-28-19-53(2,3)15-17-58(28,18-16-56(27,57)7)52(74)85-50-45(41(70)39(68)31(20-61)80-50)84-51-46(73)59(75,24-62)25-79-51/h9,28-51,61-62,64-73,75H,10-25H2,1-8H3,(H,60,63)/t28-,29+,30+,31+,32+,33-,34+,35-,36+,37+,38-,39+,40+,41-,42+,43+,44+,45+,46-,47-,48+,49-,50-,51-,55-,56+,57+,58-,59+/m0/s1
SMILES C1[C@]2([C@H](C([C@H](C1)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)CO[C@@H]1[C@@H]([C@@H]([C@@H](CO1)O)O)O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]1OC[C@]([C@H]1O)(O)CO)O)O)CO)C)C)C
Start Substs in Alk. Biosynthesis (Prediction) L-Arg Cholesterol
Organism
Kingdom Family Species Reference
PlantaeFabaceaeEntada pursaetha Ref.
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