input word = C00044368

Metabolite InformationStructural formula
Name Vaccaroside E
Formula C66H102O33
Mw 1422.63033579
CAS RN 211508-49-5
C_ID C00044368 ,
InChIKey BRAWHUQNAZTSAF-JWMBJIQQNA-N
InChICode InChI=1S/C66H102O33/c1-24-47(94-54-43(80)36(73)29(71)22-87-54)42(79)46(83)55(88-24)98-52-51(97-56-44(81)38(75)31(21-68)92-56)48(90-26(3)70)25(2)89-59(52)99-60(86)66-17-16-61(4,5)18-28(66)27-10-11-33-62(6)14-13-35(63(7,23-69)32(62)12-15-64(33,8)65(27,9)19-34(66)72)93-58-50(41(78)40(77)49(95-58)53(84)85)96-57-45(82)39(76)37(74)30(20-67)91-57/h10,23-25,28-52,54-59,67-68,71-83H,11-22H2,1-9H3,(H,84,85)/t24-,25+,28-,29+,30+,31+,32-,33+,34+,35-,36-,37-,38+,39-,40-,41-,42-,43+,44-,45+,46+,47-,48-,49-,50+,51+,52-,54-,55-,56+,57-,58+,59-,62-,63-,64+,65+,66+/m0/s1
SMILES [C@@H]1([C@@H]([C@H]([C@@H](O[C@@H]1C(=O)O)O[C@H]1CC[C@]2([C@@H]([C@]1(C)C=O)CC[C@@]1([C@@H]2CC=C2[C@]1(C[C@H]([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]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C)O[C@@H]1[C@H]([C@@H]([C@H](O1)CO)O)O)OC(=O)C)C)O)C)C)C)O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeCaryophyllaceaeVaccaria segetalis Ref.
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