input word = C00044189

Metabolite InformationStructural formula
Name Guaiacin D
Formula C52H82O21
Mw 1042.53485968
CAS RN 132284-01-6
C_ID C00044189 ,
InChIKey IFKVQLFRSXXGJD-UHFFFAOYNA-N
InChICode InChI=1S/C52H82O21/c1-22-10-15-52(47(65)73-45-40(64)37(61)34(58)28(20-54)69-45)17-16-50(6)24(25(52)18-22)8-9-30-49(5)13-12-31(48(3,4)29(49)11-14-51(30,50)7)70-46-42(72-43-38(62)35(59)32(56)23(2)67-43)41(26(55)21-66-46)71-44-39(63)36(60)33(57)27(19-53)68-44/h8,23,25-46,53-64H,1,9-21H2,2-7H3/t23-,25+,26+,27+,28-,29-,30-,31-,32-,33-,34+,35+,36-,37-,38-,39+,40+,41+,42-,43-,44-,45-,46+,49-,50-,51+,52-/m1/s1
SMILES [C@@H]1([C@@H]([C@H](O[C@H]([C@H]1O)CO)O[C@@H]1[C@H]([C@@H](OC[C@@H]1O)O[C@@H]1CC[C@@]2([C@@H](C1(C)C)CC[C@]1([C@@H]2CC=C2[C@]1(CC[C@]1([C@H]2CC(=C)CC1)C(=O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)CO)O)O)O)C)C)C)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C)O)O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeRubiaceaeHedyotis nudicaulis Ref.
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