input word = C00055038

Metabolite InformationStructural formula
Name Batatoside B
Formula C63H98O25
Mw 1254.63971868
CAS RN 1020196-59-1
C_ID C00055038
InChIKey TURCAIOTFPXWTQ-URVRKPGCSA-N
InChICode InChI=1S/C63H98O25/c1-10-12-19-27-39-28-22-16-14-13-15-17-23-29-41(65)81-54-49(73)61(87-55-46(70)44(68)34(6)76-62(55)80-39)78-36(8)51(54)86-63-57(83-40(64)24-11-2)56(88-59-47(71)45(69)43(67)33(5)75-59)52(37(9)79-63)85-60-48(72)53(50(35(7)77-60)84-58(74)32(3)4)82-42(66)31-30-38-25-20-18-21-26-38/h18,20-21,25-26,30-37,39,43-57,59-63,67-73H,10-17,19,22-24,27-29H2,1-9H3/b31-30+/t33-,34+,35-,36-,37-,39-,43-,44-,45+,46-,47+,48+,49+,50-,51-,52-,53-,54-,55+,56+,57+,59-,60-,61-,62-,63-/m0/s1
SMILES CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O1)O[C@H](C)[C@H](O)[C@@H]3O)O[C@@H](C)[C@@H]2O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)C(C)C)[C@@H](OC(=O)/C=C/c3ccccc3)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1OC(=O)CCC
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeConvolvulaceaeIpomoea batatas Ref.
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