input word = C00045110

Metabolite InformationStructural formula
Name Tomentoside A
(-)-Tomentoside A
Formula C47H76O17
Mw 912.508251
CAS RN 503301-94-8
C_ID C00045110 ,
InChIKey VMVPHUNGMCCDST-ITLJYILXNA-N
InChICode InChI=1S/C47H76O17/c1-20-10-16-47(43(58)64-42-37(56)34(53)32(51)26(19-49)61-42)17-11-24-23(30(47)21(20)2)8-9-28-45(24,6)14-12-27-44(4,5)29(13-15-46(27,28)7)62-40-38(57)35(54)39(22(3)59-40)63-41-36(55)33(52)31(50)25(18-48)60-41/h20-22,25-42,48-57H,8-19H2,1-7H3/t20-,21+,22-,25-,26-,27+,28+,29+,30+,31-,32-,33+,34+,35-,36-,37-,38-,39+,40+,41+,42+,45+,46+,47+/m1/s1
SMILES [C@H]1(CC[C@]2([C@@H]([C@H]1C)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
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
ChromalveolataAlariaceaeUndaria tomentosa Ref.
PlantaeRubiaceaeUncaria tomentosa Ref.
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