fumigaclavine A(1+) (Q27135646)

Isofumigaclavine A (English)

7 October 2016

chemical formula

C₁₈H₂₃N₂O₂⁺

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CC1C[NH+](C2CC3=CNC4=CC=CC(=C34)C2C1OC(=O)C)C

1 reference

Isofumigaclavine A (English)

7 October 2016

isomeric SMILES

C[C@H]1C[NH+]([C@@H]2CC3=CNC4=CC=CC(=C34)[C@H]2[C@H]1OC(=O)C)C

1 reference

Isofumigaclavine A (English)

InChI=1S/C18H22N2O2/c1-10-9-20(3)15-7-12-8-19-14-6-4-5-13(16(12)14)17(15)18(10)22-11(2)21/h4-6,8,10,15,17-19H,7,9H2,1-3H3/p+1/t10-,15+,17+,18-/m0/s1

7 October 2016

Identifiers

InChI

1 reference

Isofumigaclavine A (English)

GJSSYQDXZLZOLR-IMKJFWDFSA-O

7 October 2016

InChIKey

2 references

Isofumigaclavine A (English)

7 October 2016

stated in

ChEBI release 2020-09-01

1 reference

(8beta,9beta)-6,8-Dimethylergolin-6-ium-9-yl acetate (English)

7 October 2016

1 reference

Isofumigaclavine A (English)

7 October 2016

ChEBI ID

67145

mapping relation type

1 reference