input word = C00042200

Metabolite InformationStructural formula
Name Acutanguloside F
(-)-Acutanguloside F
Formula C57H88O22
Mw 1124.5767245
CAS RN 849818-26-4
C_ID C00042200 ,
InChIKey CDOFTMJJVGGBTD-UKQPLHNWNA-N
InChICode InChI=1S/C57H88O22/c1-12-25(3)47(70)78-44-45(79-48(71)26(4)13-2)57(24-59)28(20-52(44,5)6)27-14-15-32-54(9)18-17-34(53(7,8)31(54)16-19-55(32,10)56(27,11)21-33(57)61)74-51-43(77-50-39(66)37(64)36(63)30(22-58)73-50)41(40(67)42(76-51)46(68)69)75-49-38(65)35(62)29(60)23-72-49/h12-14,28-45,49-51,58-67H,15-24H2,1-11H3,(H,68,69)/b25-12-,26-13-/t28-,29+,30+,31-,32+,33+,34-,35-,36-,37-,38+,39+,40-,41-,42-,43+,44-,45-,49-,50-,51+,54-,55+,56+,57-/m0/s1
SMILES C1[C@]2([C@H](C([C@H](C1)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)C(=O)O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@]1(C[C@H]([C@@]1([C@H]2CC([C@H]([C@@H]1OC(=O)/C(=C\C)/C)OC(=O)/C(=C\C)/C)(C)C)CO)O)C)C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeLecythidaceaeBarringtonia acutangula Ref.
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OrganismBarringtonia acutangula
ReferenceMills,J.Nat.Prod.,68,(2005),311