(Q27125804)

13-(2-methylcrotonoyloxy)lupanine (English)

6 October 2016

chemical formula

C₂₀H₃₁N₂O₃⁺

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CC=C(C)C(=O)OC1CC[NH+]2CC3CC(C2C1)CN4C3CCCC4=O

1 reference

13-(2-methylcrotonoyloxy)lupanine (English)

6 October 2016

isomeric SMILES

C/C=C(\C)/C(=O)O[C@H]1CC[NH+]2C[C@H]3C[C@@H]([C@H]2C1)CN4[C@@H]3CCCC4=O

1 reference

13-(2-methylcrotonoyloxy)lupanine (English)

InChI=1S/C20H30N2O3/c1-3-13(2)20(24)25-16-7-8-21-11-14-9-15(18(21)10-16)12-22-17(14)5-4-6-19(22)23/h3,14-18H,4-12H2,1-2H3/p+1/b13-3+/t14-,15-,16+,17-,18-/m1/s1

6 October 2016

Identifiers

InChI

1 reference

13-(2-methylcrotonoyloxy)lupanine (English)

UPVPJQNTGLTBPC-SJCLNHAISA-O

6 October 2016

InChIKey

2 references

13-(2-methylcrotonoyloxy)lupanine (English)

6 October 2016

stated in

ChEBI release 2020-09-01

1 reference

(7alpha,9alpha,11beta,13alpha)-2-Oxospartein-16-ium-13-yl (2E)-2-methyl-2-butenoate (English)

6 October 2016

1 reference

13-(2-methylcrotonoyloxy)lupanine (English)

6 October 2016

ChEBI ID

58460

mapping relation type

1 reference