fumigaclavine C(1+) (Q27135648)

Fumigaclavine C (English)

7 October 2016

chemical formula

C₂₃H₃₁N₂O₂⁺

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CC1C[NH+](C2CC3=C(NC4=CC=CC(=C34)C2C1OC(=O)C)C(C)(C)C=C)C

1 reference

Fumigaclavine C (English)

7 October 2016

isomeric SMILES

C[C@H]1C[NH+]([C@@H]2CC3=C(NC4=CC=CC(=C34)[C@H]2[C@H]1OC(=O)C)C(C)(C)C=C)C

1 reference

Fumigaclavine C (English)

InChI=1S/C23H30N2O2/c1-7-23(4,5)22-16-11-18-20(15-9-8-10-17(24-22)19(15)16)21(27-14(3)26)13(2)12-25(18)6/h7-10,13,18,20-21,24H,1,11-12H2,2-6H3/p+1/t13-,18+,20+,21-/m0/s1

7 October 2016

Identifiers

InChI

1 reference

Fumigaclavine C (English)

OSICWVVWEXKSBD-LFAYTRTRSA-O

7 October 2016

InChIKey

2 references

Fumigaclavine C (English)

7 October 2016

stated in

ChEBI release 2020-09-01

1 reference

(8beta,9beta)-6,8-Dimethyl-2-(2-methyl-3-buten-2-yl)ergolin-6-ium-9-yl acetate (English)

7 October 2016

1 reference

Fumigaclavine C (English)

7 October 2016

ChEBI ID

67147

mapping relation type

1 reference