input word = C00049972

Metabolite InformationStructural formula
Name Aculeoside B
(-)-Aculeoside B
Formula C57H88O27
Mw 1204.55129761
CAS RN 214056-88-9
C_ID C00049972 ,
InChIKey YWDANXPOTPLHIH-YFVYHYGTNA-N
InChICode InChI=1S/C57H88O27/c1-21-13-37(81-51-44(69)42(67)40(65)33(17-58)77-51)57(73-19-21)22(2)38-32(84-57)16-31-29-10-9-27-14-28(63)15-36(56(27,8)30(29)11-12-55(31,38)7)80-54-50(49(76-26(6)62)47(75-25(5)61)35(79-54)20-72-24(4)60)83-53-46(71)48(39(64)23(3)74-53)82-52-45(70)43(68)41(66)34(18-59)78-52/h9,21-23,28-54,58-59,63-71H,10-20H2,1-8H3/t21-,22+,23+,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+,53+,54+,55+,56+,57-/m1/s1
SMILES C1[C@H]2[C@H]([C@H]3[C@](C1)([C@@H]1[C@H](C3)O[C@@]3([C@H]1C)OC[C@@H](C[C@@H]3O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)CC=C1[C@@]2([C@@H](C[C@@H](C1)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeRuscaceaeRuscus aculeatus Ref.
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