(Q27125954)

CHEBI:58679 (English)

6 October 2016

chemical formula

C₂₂H₂₉N₂O₃⁺

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CCC1C2CC3C4C5(CC(C2C5OC(=O)C)[NH+]3C1O)C6=CC=CC=C6N4C

1 reference

CHEBI:58679 (English)

6 October 2016

isomeric SMILES

CC[C@H]1[C@@H]2C[C@H]3[C@H]4[C@@]5(C[C@@H](C2[C@H]5OC(=O)C)[NH+]3[C@@H]1O)C6=CC=CC=C6N4C

1 reference

CHEBI:58679 (English)

InChI=1S/C22H28N2O3/c1-4-12-13-9-16-19-22(14-7-5-6-8-15(14)23(19)3)10-17(24(16)21(12)26)18(13)20(22)27-11(2)25/h5-8,12-13,16-21,26H,4,9-10H2,1-3H3/p+1/t12-,13-,16-,17-,18?,19-,20+,21+,22+/m0/s1

6 October 2016

Identifiers

InChI

1 reference

CHEBI:58679 (English)

SRISWFJLVRCABV-HUXZXPIYSA-O

6 October 2016

InChIKey

2 references

CHEBI:58679 (English)

6 October 2016

stated in

ChEBI release 2020-09-01

1 reference

(17R,21alpha)-21-Hydroxyajmalan-4-ium-17-yl acetate (English)

6 October 2016

1 reference

CHEBI:58679 (English)

6 October 2016

ChEBI ID

58679

mapping relation type

1 reference