input word = C00031599

Metabolite InformationStructural formula
Name Anguivioside XV
Formula C51H82O22
Mw 1046.52977431
CAS RN 109617-40-5
C_ID C00031599 ,
InChIKey QFMVSVJHRRWVEX-ZAQCQKSJNA-N
InChICode InChI=1S/C51H82O22/c1-20(19-66-46-40(62)39(61)36(58)31(17-52)70-46)7-10-29(54)21(2)33-30(55)16-28-26-9-8-24-15-25(11-13-50(24,5)27(26)12-14-51(28,33)6)69-49-45(73-48-42(64)38(60)35(57)23(4)68-48)43(65)44(32(18-53)71-49)72-47-41(63)37(59)34(56)22(3)67-47/h8,20-23,25-28,31-49,52-53,56-65H,7,9-19H2,1-6H3/t20-,21-,22+,23+,25+,26-,27+,28+,31-,32-,33+,34+,35+,36-,37-,38-,39+,40-,41-,42-,43+,44-,45-,46-,47+,48+,49-,50+,51+/m1/s1
SMILES C[C@H](CCC(=O)[C@@H](C)[C@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeSolanaceaeSolanum anguivi Ref.
PlantaeTrilliaceaeTrillium kamtschaticum Ref.
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