input word = C00036042

Metabolite InformationStructural formula
Name Ballotetroside
Formula C39H52O23
Mw 888.28993797
CAS RN 188441-89-6
C_ID C00036042 ,
InChIKey XLDOANLTPPTGQN-WHAQVAPANA-N
InChICode InChI=1S/C39H52O23/c40-14-39(54)15-58-38(34(39)52)57-13-25-32(61-26(46)6-3-16-1-4-19(41)21(43)9-16)18(27(47)36(60-25)55-8-7-17-2-5-20(42)22(44)10-17)11-24-33(29(49)30(50)35(53)59-24)62-37-31(51)28(48)23(45)12-56-37/h1-6,9-10,18,23-25,27-38,40-45,47-54H,7-8,11-15H2/b6-3+/t18-,23+,24+,25-,27-,28+,29-,30-,31-,32+,33-,34+,35-,36-,37+,38-,39-/m1/s1
SMILES O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1OCCc1ccc(c(c1)O)O)O)C[C@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)OC(=O)/C=C/c1ccc(c(c1)O)O)CO[C@@H]1OC[C@@]([C@H]1O)(CO)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeLabiataeMarrubium vulgare Ref.
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OrganismMarrubium vulgare
ReferenceKarioti,Phytochem.,64,(2003),655