input word = C00013173

Metabolite InformationStructural formula
Name [3R-(3alpha,5beta,5aalpha,6alpha,9beta,9aalpha,10R*)]-5a-[(Acetyloxy)methyl]octahydro-2,2,9-trimethyl-2H-3,9a-methano-1-benzoxepin-5,6,9,10-tetrol 5,10-diacetate 6-benzoate
Formula C28H36O10
Mw 532.23084737
CAS RN 107602-73-3
C_ID C00013173 ,
InChIKey AJNVKAMSVDVVDH-UHFFFAOYNA-N
InChICode InChI=1S/C28H36O10/c1-16(29)34-15-27-21(37-24(32)19-10-8-7-9-11-19)12-13-26(6,33)28(27)23(36-18(3)31)20(25(4,5)38-28)14-22(27)35-17(2)30/h7-11,20-23,33H,12-15H2,1-6H3/t20-,21-,22-,23+,26+,27-,28+/m1/s1
SMILES [C@H]12C[C@H]([C@@]3([C@]([C@@](CC[C@H]3OC(=O)c3ccccc3)(C)O)(OC1(C)C)[C@H]2OC(=O)C)COC(=O)C)OC(=O)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeCelastraceaeOrthosphenia mexicana Ref.
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OrganismOrthosphenia mexicana
ReferenceGonzalez,Phytochem.,27,(1988),437

Crombie,J.Chem.Soc.Perkin Trans.,1,(1989),1700