input word = C00055031

Metabolite InformationStructural formula
Name Batataoside IV
Formula C51H88O23
Mw 1068.57163912
CAS RN 1146541-53-8
C_ID C00055031
InChIKey ZZUQUNUHFBVHGM-RUOZIKCTSA-N
InChICode InChI=1S/C51H88O23/c1-9-11-17-20-29-21-18-15-13-12-14-16-19-22-30(52)68-40-38(60)49(71-41-36(58)34(56)27(7)65-50(41)67-29)66-28(8)39(40)70-51-44(69-45(61)23(3)10-2)42(72-48-37(59)35(57)33(55)26(6)64-48)43(46(62)74-51)73-47-24(4)31(53)32(54)25(5)63-47/h23-29,31-44,46-51,53-60,62H,9-22H2,1-8H3/t23-,24+,25-,26-,27+,28-,29-,31-,32-,33-,34-,35+,36-,37+,38+,39-,40-,41+,42+,43+,44+,46+,47-,48-,49-,50-,51+/m0/s1
SMILES O=C(O1)CCCCCCCCC[C@H](CCCCC)O[C@@]2([H])[C@]([C@@H](O)[C@@H](O)[C@@H](C)O2)([H])O[C@@]3([H])[C@H](O)[C@@]1([H])[C@@H](O[C@@H]([C@H](OC([C@@H](C)CC)=O)[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]5O[C@H]6[C@H](C)[C@H](O)[C@@H](O)[C@H](C)O6)O[C@H]5O)[C@H](C)O3
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeConvolvulaceaeIpomoea batatas Ref.
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OrganismIpomoea batatas
ReferenceNoda, N. et al., Phytochemistry, 1994, 36, 365-371

1998, 48, 837-841 (Stoloniferins)