input word = C00045111

Metabolite InformationStructural formula
Name Tomentoside B
(-)-Tomentoside B
Formula C47H76O17
Mw 912.508251
CAS RN 503302-08-7
C_ID C00045111 ,
InChIKey YPPPMHOMHQSMCE-XFPWQGJPNA-N
InChICode InChI=1S/C47H76O17/c1-21-38(63-40-35(55)32(52)30(50)25(19-48)60-40)34(54)37(57)39(59-21)62-29-12-14-46(7)27(44(29,4)5)11-13-45(6)23-10-15-47(17-16-43(2,3)18-24(47)22(23)8-9-28(45)46)42(58)64-41-36(56)33(53)31(51)26(20-49)61-41/h21,24-41,48-57H,8-20H2,1-7H3/t21-,24+,25-,26-,27+,28+,29+,30-,31-,32+,33+,34-,35-,36-,37-,38+,39+,40+,41+,45+,46+,47-/m1/s1
SMILES C1(CC[C@]2([C@@H](C1)C1=C(CC2)[C@]2([C@H](CC1)[C@@]1([C@@H](CC2)C([C@H](CC1)O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)C)(C)C)C)C)C(=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)(C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
ChromalveolataAlariaceaeUndaria tomentosa Ref.
PlantaeRubiaceaeUncaria tomentosa Ref.
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