input word = C00042197

Metabolite InformationStructural formula
Name Acutanguloside D methyl ester
(-)-Acutanguloside D methyl ester
Formula C62H86O22
Mw 1182.56107443
CAS RN 849637-45-2
C_ID C00042197 ,
InChIKey XORMZKXGUQJUIB-BPOIFZEUNA-N
InChICode InChI=1S/C62H86O22/c1-57(2)25-33-32-19-20-37-59(5)23-22-39(79-56-48(82-55-44(71)42(69)41(68)35(27-63)78-55)46(45(72)47(81-56)53(75)76-8)80-54-43(70)40(67)34(65)28-77-54)58(3,4)36(59)21-24-60(37,6)61(32,7)26-38(66)62(33,29-64)50(84-52(74)31-17-13-10-14-18-31)49(57)83-51(73)30-15-11-9-12-16-30/h9-19,33-50,54-56,63-72H,20-29H2,1-8H3/t33-,34+,35+,36-,37+,38+,39-,40-,41+,42-,43+,44+,45-,46-,47-,48+,49-,50-,54-,55-,56+,59-,60+,61+,62-/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)OC)(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)c1ccccc1)OC(=O)c1ccccc1)(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